QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-ga2640' [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [I] RUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 18:54:40 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 2 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 17 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=4488 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.022727272727273 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.13636363636364 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.2727272727e-02 -0.0000000000e+00 -1.3636363636e-01 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=5.142841e+01 pxpb=0.000000e+00 pypb=7.609657e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 532 need remove atom 553 need remove atom 664 need remove atom 671 need remove atom 673 need remove atom 685 need remove atom 796 need remove atom 803 need remove atom 805 need remove atom 817 need remove atom 928 need remove atom 935 need remove atom 937 need remove atom 949 need remove atom 1060 need remove atom 1067 need remove atom 1069 need remove atom 1081 need remove atom 1192 need remove atom 1199 need remove atom 1201 need remove atom 1213 need remove atom 1324 need remove atom 1331 need remove atom 1333 need remove atom 1345 need remove atom 1456 need remove atom 1463 need remove atom 1465 need remove atom 1477 need remove atom 1588 need remove atom 1595 need remove atom 1597 need remove atom 1609 need remove atom 2890 need remove atom 3009 need remove atom 3022 need remove atom 3141 need remove atom 3154 need remove atom 3273 need remove atom 3286 need remove atom 3405 need remove atom 3418 need remove atom 3537 need remove atom 3550 need remove atom 3669 need remove atom 3682 need remove atom 3801 need remove atom 3814 need remove atom 3933 need remove atom 3946 [I] need removenum=51 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3600838794e-01 7.4857994034e-02 -3.8248490531e-01 dub= -2.4744978226e-01 7.4859512571e-02 3.8914275467e-01 duc= 2.3600907095e-01 -7.5789132688e-02 -3.8248613672e-01 [I] overall tilt ux= -4.8345817020e-01 1.5185370154e-06 7.7162765998e-01 uy= 6.8301396466e-07 -1.5064712672e-01 -1.2314112591e-06 [I] storedr[0]= -7.2581554878e-03 -2.5735137786e-04 9.0698794449e-04 [I] originally 4488 atoms [I] insert 0 atoms [I] now 4488 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 4488 atoms [I] remove 51 atoms [I] now 4437 atoms [I] NP=4437 n=4437 [I] ASSIGN finalcnfile = dipole_1.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 18:54:40 2023 CPU time spent: 0.377505 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 18:54:53 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 26 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=10296 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.015151515151515 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.13636363636364 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.5151515152e-02 -0.0000000000e+00 -1.3636363636e-01 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=7.714262e+01 pxpb=0.000000e+00 pypb=1.163830e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4396 need remove atom 4411 need remove atom 4427 need remove atom 4430 need remove atom 4443 need remove atom 4446 need remove atom 4528 need remove atom 4543 need remove atom 4559 need remove atom 4562 need remove atom 4575 need remove atom 4578 need remove atom 4660 need remove atom 4675 need remove atom 4691 need remove atom 4694 need remove atom 4707 need remove atom 4710 need remove atom 4792 need remove atom 4807 need remove atom 4823 need remove atom 4826 need remove atom 4839 need remove atom 4842 need remove atom 4924 need remove atom 4939 need remove atom 4955 need remove atom 4958 need remove atom 4971 need remove atom 4974 need remove atom 5056 need remove atom 5071 need remove atom 5087 need remove atom 5090 need remove atom 5103 need remove atom 5106 need remove atom 5188 need remove atom 5203 need remove atom 5219 need remove atom 5222 need remove atom 5235 need remove atom 5238 need remove atom 5320 need remove atom 5335 need remove atom 5351 need remove atom 5354 need remove atom 5367 need remove atom 5370 need remove atom 5452 need remove atom 5467 need remove atom 5483 need remove atom 5486 need remove atom 5499 need remove atom 5502 need remove atom 5584 need remove atom 5599 need remove atom 5615 need remove atom 5618 need remove atom 5631 need remove atom 5634 need remove atom 5716 need remove atom 5731 need remove atom 5747 need remove atom 5750 need remove atom 5763 need remove atom 5766 need remove atom 5848 need remove atom 5863 need remove atom 5879 need remove atom 5882 need remove atom 5895 need remove atom 5898 need remove atom 5980 need remove atom 5995 need remove atom 6011 need remove atom 6014 need remove atom 6027 need remove atom 6030 [I] need removenum=78 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3717795464e-01 7.4463812393e-02 -3.8578683726e-01 dub= -2.4874599080e-01 7.4465473638e-02 3.9293548344e-01 duc= 2.3717862741e-01 -7.5423699875e-02 -3.8578807439e-01 [I] overall tilt ux= -4.8592394543e-01 1.6612448436e-06 7.7872232071e-01 uy= 6.7277900859e-07 -1.4988751227e-01 -1.2371249134e-06 [I] storedr[0]= -2.6509023331e-02 -3.9652567215e-04 -5.9842366450e-02 [I] originally 10296 atoms [I] insert 0 atoms [I] now 10296 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 10296 atoms [I] remove 78 atoms [I] now 10218 atoms [I] NP=10218 n=10218 [I] ASSIGN finalcnfile = dipole_1.7.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.7.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.7.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 18:54:54 2023 CPU time spent: 0.878277 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 18:55:13 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 26 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=20592 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.015151515151515 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.068181818181818 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.5151515152e-02 -0.0000000000e+00 -6.8181818182e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=7.714262e+01 pxpb=0.000000e+00 pypb=1.163830e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 8752 need remove atom 8767 need remove atom 8783 need remove atom 8786 need remove atom 8799 need remove atom 8802 need remove atom 8884 need remove atom 8899 need remove atom 8915 need remove atom 8918 need remove atom 8931 need remove atom 8934 need remove atom 9016 need remove atom 9031 need remove atom 9047 need remove atom 9050 need remove atom 9063 need remove atom 9066 need remove atom 9148 need remove atom 9163 need remove atom 9179 need remove atom 9182 need remove atom 9195 need remove atom 9198 need remove atom 9280 need remove atom 9295 need remove atom 9311 need remove atom 9314 need remove atom 9327 need remove atom 9330 need remove atom 9412 need remove atom 9427 need remove atom 9443 need remove atom 9446 need remove atom 9459 need remove atom 9462 need remove atom 9544 need remove atom 9559 need remove atom 9575 need remove atom 9578 need remove atom 9591 need remove atom 9594 need remove atom 9676 need remove atom 9691 need remove atom 9707 need remove atom 9710 need remove atom 9723 need remove atom 9726 need remove atom 9808 need remove atom 9823 need remove atom 9839 need remove atom 9842 need remove atom 9855 need remove atom 9858 need remove atom 9940 need remove atom 9955 need remove atom 9971 need remove atom 9974 need remove atom 9987 need remove atom 9990 need remove atom 10072 need remove atom 10087 need remove atom 10103 need remove atom 10106 need remove atom 10119 need remove atom 10122 need remove atom 10204 need remove atom 10219 need remove atom 10235 need remove atom 10238 need remove atom 10251 need remove atom 10254 need remove atom 10336 need remove atom 10351 need remove atom 10367 need remove atom 10370 need remove atom 10383 need remove atom 10386 need remove atom 10468 need remove atom 10483 need remove atom 10499 need remove atom 10502 need remove atom 10515 need remove atom 10518 need remove atom 10600 need remove atom 10615 need remove atom 10631 need remove atom 10634 need remove atom 10647 need remove atom 10650 need remove atom 10732 need remove atom 10747 need remove atom 10763 need remove atom 10766 need remove atom 10779 need remove atom 10782 need remove atom 10864 need remove atom 10879 need remove atom 10895 need remove atom 10898 need remove atom 10911 need remove atom 10914 need remove atom 10996 need remove atom 11011 need remove atom 11027 need remove atom 11030 need remove atom 11043 need remove atom 11046 need remove atom 11128 need remove atom 11143 need remove atom 11159 need remove atom 11162 need remove atom 11175 need remove atom 11178 need remove atom 11260 need remove atom 11275 need remove atom 11291 need remove atom 11294 need remove atom 11307 need remove atom 11310 need remove atom 11392 need remove atom 11407 need remove atom 11423 need remove atom 11426 need remove atom 11439 need remove atom 11442 need remove atom 11524 need remove atom 11539 need remove atom 11555 need remove atom 11558 need remove atom 11571 need remove atom 11574 need remove atom 11656 need remove atom 11671 need remove atom 11687 need remove atom 11690 need remove atom 11703 need remove atom 11706 need remove atom 11788 need remove atom 11803 need remove atom 11819 need remove atom 11822 need remove atom 11835 need remove atom 11838 need remove atom 11920 need remove atom 11935 need remove atom 11951 need remove atom 11954 need remove atom 11967 need remove atom 11970 need remove atom 12052 need remove atom 12067 need remove atom 12083 need remove atom 12086 need remove atom 12099 need remove atom 12102 [I] need removenum=156 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3717795464e-01 7.4463812393e-02 -3.8578683726e-01 dub= -2.4874599080e-01 7.4465473638e-02 3.9293548344e-01 duc= 2.3717862741e-01 -7.5423699875e-02 -3.8578807439e-01 [I] overall tilt ux= -4.8592394543e-01 1.6612448436e-06 7.7872232071e-01 uy= 6.7277900859e-07 -1.4988751227e-01 -1.2371249134e-06 [I] storedr[0]= -2.6509023331e-02 -3.9652567215e-04 -5.9842366450e-02 [I] originally 20592 atoms [I] insert 0 atoms [I] now 20592 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 20592 atoms [I] remove 156 atoms [I] now 20436 atoms [I] NP=20436 n=20436 [I] ASSIGN finalcnfile = dipole_2.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 18:55:15 2023 CPU time spent: 1.732688 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 18:55:44 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 34 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=35904 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.011363636363636 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.068181818181818 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.1363636364e-02 -0.0000000000e+00 -6.8181818182e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=1.028568e+02 pxpb=0.000000e+00 pypb=1.521931e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 11352 need remove atom 11357 need remove atom 11363 need remove atom 11375 need remove atom 11377 need remove atom 11389 need remove atom 11484 need remove atom 11489 need remove atom 11495 need remove atom 11507 need remove atom 11509 need remove atom 11521 need remove atom 11616 need remove atom 11621 need remove atom 11627 need remove atom 11639 need remove atom 11641 need remove atom 11653 need remove atom 11748 need remove atom 11753 need remove atom 11759 need remove atom 11771 need remove atom 11773 need remove atom 11785 need remove atom 11880 need remove atom 11885 need remove atom 11891 need remove atom 11903 need remove atom 11905 need remove atom 11917 need remove atom 12012 need remove atom 12017 need remove atom 12023 need remove atom 12035 need remove atom 12037 need remove atom 12049 need remove atom 12144 need remove atom 12149 need remove atom 12155 need remove atom 12167 need remove atom 12169 need remove atom 12181 need remove atom 12276 need remove atom 12281 need remove atom 12287 need remove atom 12299 need remove atom 12301 need remove atom 12313 need remove atom 12408 need remove atom 12413 need remove atom 12419 need remove atom 12431 need remove atom 12433 need remove atom 12445 need remove atom 12540 need remove atom 12545 need remove atom 12551 need remove atom 12563 need remove atom 12565 need remove atom 12577 need remove atom 12672 need remove atom 12677 need remove atom 12683 need remove atom 12695 need remove atom 12697 need remove atom 12709 need remove atom 12804 need remove atom 12809 need remove atom 12815 need remove atom 12827 need remove atom 12829 need remove atom 12841 need remove atom 12936 need remove atom 12941 need remove atom 12947 need remove atom 12959 need remove atom 12961 need remove atom 12973 need remove atom 13068 need remove atom 13073 need remove atom 13079 need remove atom 13091 need remove atom 13093 need remove atom 13105 need remove atom 13200 need remove atom 13205 need remove atom 13211 need remove atom 13223 need remove atom 13225 need remove atom 13237 need remove atom 13332 need remove atom 13337 need remove atom 13343 need remove atom 13355 need remove atom 13357 need remove atom 13369 need remove atom 13464 need remove atom 13469 need remove atom 13475 need remove atom 13487 need remove atom 13489 need remove atom 13501 need remove atom 13596 need remove atom 13601 need remove atom 13607 need remove atom 13619 need remove atom 13621 need remove atom 13633 need remove atom 13728 need remove atom 13733 need remove atom 13739 need remove atom 13751 need remove atom 13753 need remove atom 13765 need remove atom 13860 need remove atom 13865 need remove atom 13871 need remove atom 13883 need remove atom 13885 need remove atom 13897 need remove atom 13992 need remove atom 13997 need remove atom 14003 need remove atom 14015 need remove atom 14017 need remove atom 14029 need remove atom 14124 need remove atom 14129 need remove atom 14135 need remove atom 14147 need remove atom 14149 need remove atom 14161 need remove atom 14256 need remove atom 14261 need remove atom 14267 need remove atom 14279 need remove atom 14281 need remove atom 14293 need remove atom 14388 need remove atom 14393 need remove atom 14399 need remove atom 14411 need remove atom 14413 need remove atom 14425 need remove atom 14520 need remove atom 14525 need remove atom 14531 need remove atom 14543 need remove atom 14545 need remove atom 14557 need remove atom 14652 need remove atom 14657 need remove atom 14663 need remove atom 14675 need remove atom 14677 need remove atom 14689 need remove atom 14784 need remove atom 14789 need remove atom 14795 need remove atom 14807 need remove atom 14809 need remove atom 14821 need remove atom 14916 need remove atom 14921 need remove atom 14927 need remove atom 14939 need remove atom 14941 need remove atom 14953 need remove atom 15048 need remove atom 15053 need remove atom 15059 need remove atom 15071 need remove atom 15073 need remove atom 15085 need remove atom 15180 need remove atom 15185 need remove atom 15191 need remove atom 15203 need remove atom 15205 need remove atom 15217 need remove atom 15312 need remove atom 15317 need remove atom 15323 need remove atom 15335 need remove atom 15337 need remove atom 15349 need remove atom 15444 need remove atom 15449 need remove atom 15455 need remove atom 15467 need remove atom 15469 need remove atom 15481 need remove atom 15576 need remove atom 15581 need remove atom 15587 need remove atom 15599 need remove atom 15601 need remove atom 15613 need remove atom 15708 need remove atom 15713 need remove atom 15719 need remove atom 15731 need remove atom 15733 need remove atom 15745 [I] need removenum=204 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3600838794e-01 7.4857994034e-02 -3.8248490531e-01 dub= -2.4744978226e-01 7.4859512571e-02 3.8914275467e-01 duc= 2.3600907095e-01 -7.5789132688e-02 -3.8248613672e-01 [I] overall tilt ux= -4.8345817020e-01 1.5185370155e-06 7.7162765998e-01 uy= 6.8301396466e-07 -1.5064712672e-01 -1.2314112591e-06 [I] storedr[0]= -2.5192760165e-02 -4.4689675977e-04 -6.8780160543e-02 [I] originally 35904 atoms [I] insert 0 atoms [I] now 35904 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 35904 atoms [I] remove 204 atoms [I] now 35700 atoms [I] NP=35700 n=35700 [I] ASSIGN finalcnfile = dipole_2.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 18:55:48 2023 CPU time spent: 3.034886 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 18:56:52 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 43 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=56760 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0090909090909091 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.068181818181818 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 9.0909090909e-03 -0.0000000000e+00 -6.8181818182e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=1.285710e+02 pxpb=0.000000e+00 pypb=1.924796e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 25648 need remove atom 25664 need remove atom 25679 need remove atom 25695 need remove atom 25698 need remove atom 25711 need remove atom 25780 need remove atom 25796 need remove atom 25811 need remove atom 25827 need remove atom 25830 need remove atom 25843 need remove atom 25912 need remove atom 25928 need remove atom 25943 need remove atom 25959 need remove atom 25962 need remove atom 25975 need remove atom 26044 need remove atom 26060 need remove atom 26075 need remove atom 26091 need remove atom 26094 need remove atom 26107 need remove atom 26176 need remove atom 26192 need remove atom 26207 need remove atom 26223 need remove atom 26226 need remove atom 26239 need remove atom 26308 need remove atom 26324 need remove atom 26339 need remove atom 26355 need remove atom 26358 need remove atom 26371 need remove atom 26440 need remove atom 26456 need remove atom 26471 need remove atom 26487 need remove atom 26490 need remove atom 26503 need remove atom 26572 need remove atom 26588 need remove atom 26603 need remove atom 26619 need remove atom 26622 need remove atom 26635 need remove atom 26704 need remove atom 26720 need remove atom 26735 need remove atom 26751 need remove atom 26754 need remove atom 26767 need remove atom 26836 need remove atom 26852 need remove atom 26867 need remove atom 26883 need remove atom 26886 need remove atom 26899 need remove atom 26968 need remove atom 26984 need remove atom 26999 need remove atom 27015 need remove atom 27018 need remove atom 27031 need remove atom 27100 need remove atom 27116 need remove atom 27131 need remove atom 27147 need remove atom 27150 need remove atom 27163 need remove atom 27232 need remove atom 27248 need remove atom 27263 need remove atom 27279 need remove atom 27282 need remove atom 27295 need remove atom 27364 need remove atom 27380 need remove atom 27395 need remove atom 27411 need remove atom 27414 need remove atom 27427 need remove atom 27496 need remove atom 27512 need remove atom 27527 need remove atom 27543 need remove atom 27546 need remove atom 27559 need remove atom 27628 need remove atom 27644 need remove atom 27659 need remove atom 27675 need remove atom 27678 need remove atom 27691 need remove atom 27760 need remove atom 27776 need remove atom 27791 need remove atom 27807 need remove atom 27810 need remove atom 27823 need remove atom 27892 need remove atom 27908 need remove atom 27923 need remove atom 27939 need remove atom 27942 need remove atom 27955 need remove atom 28024 need remove atom 28040 need remove atom 28055 need remove atom 28071 need remove atom 28074 need remove atom 28087 need remove atom 28156 need remove atom 28172 need remove atom 28187 need remove atom 28203 need remove atom 28206 need remove atom 28219 need remove atom 28288 need remove atom 28304 need remove atom 28319 need remove atom 28335 need remove atom 28338 need remove atom 28351 need remove atom 28420 need remove atom 28436 need remove atom 28451 need remove atom 28467 need remove atom 28470 need remove atom 28483 need remove atom 28552 need remove atom 28568 need remove atom 28583 need remove atom 28599 need remove atom 28602 need remove atom 28615 need remove atom 28684 need remove atom 28700 need remove atom 28715 need remove atom 28731 need remove atom 28734 need remove atom 28747 need remove atom 28816 need remove atom 28832 need remove atom 28847 need remove atom 28863 need remove atom 28866 need remove atom 28879 need remove atom 28948 need remove atom 28964 need remove atom 28979 need remove atom 28995 need remove atom 28998 need remove atom 29011 need remove atom 29080 need remove atom 29096 need remove atom 29111 need remove atom 29127 need remove atom 29130 need remove atom 29143 need remove atom 29212 need remove atom 29228 need remove atom 29243 need remove atom 29259 need remove atom 29262 need remove atom 29275 need remove atom 29344 need remove atom 29360 need remove atom 29375 need remove atom 29391 need remove atom 29394 need remove atom 29407 need remove atom 29476 need remove atom 29492 need remove atom 29507 need remove atom 29523 need remove atom 29526 need remove atom 29539 need remove atom 29608 need remove atom 29624 need remove atom 29639 need remove atom 29655 need remove atom 29658 need remove atom 29671 need remove atom 29740 need remove atom 29756 need remove atom 29771 need remove atom 29787 need remove atom 29790 need remove atom 29803 need remove atom 29872 need remove atom 29888 need remove atom 29903 need remove atom 29919 need remove atom 29922 need remove atom 29935 need remove atom 30004 need remove atom 30020 need remove atom 30035 need remove atom 30051 need remove atom 30054 need remove atom 30067 need remove atom 30136 need remove atom 30152 need remove atom 30167 need remove atom 30183 need remove atom 30186 need remove atom 30199 need remove atom 30268 need remove atom 30284 need remove atom 30299 need remove atom 30315 need remove atom 30318 need remove atom 30331 need remove atom 30400 need remove atom 30416 need remove atom 30431 need remove atom 30447 need remove atom 30450 need remove atom 30463 need remove atom 30532 need remove atom 30548 need remove atom 30563 need remove atom 30579 need remove atom 30582 need remove atom 30595 need remove atom 30664 need remove atom 30680 need remove atom 30695 need remove atom 30711 need remove atom 30714 need remove atom 30727 need remove atom 30796 need remove atom 30812 need remove atom 30827 need remove atom 30843 need remove atom 30846 need remove atom 30859 need remove atom 30928 need remove atom 30944 need remove atom 30959 need remove atom 30975 need remove atom 30978 need remove atom 30991 need remove atom 31060 need remove atom 31076 need remove atom 31091 need remove atom 31107 need remove atom 31110 need remove atom 31123 need remove atom 31208 need remove atom 31239 need remove atom 31242 need remove atom 31340 need remove atom 31371 need remove atom 31374 [I] need removenum=258 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3671563186e-01 7.4620663641e-02 -3.8447650837e-01 dub= -2.4823451275e-01 7.4622269099e-02 3.9143072578e-01 duc= 2.3671630875e-01 -7.5569126669e-02 -3.8447774331e-01 [I] overall tilt ux= -4.8495014460e-01 1.6054583848e-06 7.7590723415e-01 uy= 6.7689078212e-07 -1.5018979031e-01 -1.2349448519e-06 [I] storedr[0]= -2.2459049313e-02 -4.7081924030e-04 -6.1281734738e-02 [I] originally 56760 atoms [I] insert 0 atoms [I] now 56760 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 56760 atoms [I] remove 258 atoms [I] now 56502 atoms [I] NP=56502 n=56502 [I] ASSIGN finalcnfile = dipole_3.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_3.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_3.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 18:56:57 2023 CPU time spent: 4.772725 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 18:58:13 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 43 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=85140 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0090909090909091 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 9.0909090909e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=1.285710e+02 pxpb=0.000000e+00 pypb=1.924796e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 38452 need remove atom 38468 need remove atom 38483 need remove atom 38499 need remove atom 38502 need remove atom 38515 need remove atom 38584 need remove atom 38600 need remove atom 38615 need remove atom 38631 need remove atom 38634 need remove atom 38647 need remove atom 38716 need remove atom 38732 need remove atom 38747 need remove atom 38763 need remove atom 38766 need remove atom 38779 need remove atom 38848 need remove atom 38864 need remove atom 38879 need remove atom 38895 need remove atom 38898 need remove atom 38911 need remove atom 38980 need remove atom 38996 need remove atom 39011 need remove atom 39027 need remove atom 39030 need remove atom 39043 need remove atom 39112 need remove atom 39128 need remove atom 39143 need remove atom 39159 need remove atom 39162 need remove atom 39175 need remove atom 39244 need remove atom 39260 need remove atom 39275 need remove atom 39291 need remove atom 39294 need remove atom 39307 need remove atom 39376 need remove atom 39392 need remove atom 39407 need remove atom 39423 need remove atom 39426 need remove atom 39439 need remove atom 39508 need remove atom 39524 need remove atom 39539 need remove atom 39555 need remove atom 39558 need remove atom 39571 need remove atom 39640 need remove atom 39656 need remove atom 39671 need remove atom 39687 need remove atom 39690 need remove atom 39703 need remove atom 39772 need remove atom 39788 need remove atom 39803 need remove atom 39819 need remove atom 39822 need remove atom 39835 need remove atom 39904 need remove atom 39920 need remove atom 39935 need remove atom 39951 need remove atom 39954 need remove atom 39967 need remove atom 40036 need remove atom 40052 need remove atom 40067 need remove atom 40083 need remove atom 40086 need remove atom 40099 need remove atom 40168 need remove atom 40184 need remove atom 40199 need remove atom 40215 need remove atom 40218 need remove atom 40231 need remove atom 40300 need remove atom 40316 need remove atom 40331 need remove atom 40347 need remove atom 40350 need remove atom 40363 need remove atom 40432 need remove atom 40448 need remove atom 40463 need remove atom 40479 need remove atom 40482 need remove atom 40495 need remove atom 40564 need remove atom 40580 need remove atom 40595 need remove atom 40611 need remove atom 40614 need remove atom 40627 need remove atom 40696 need remove atom 40712 need remove atom 40727 need remove atom 40743 need remove atom 40746 need remove atom 40759 need remove atom 40828 need remove atom 40844 need remove atom 40859 need remove atom 40875 need remove atom 40878 need remove atom 40891 need remove atom 40960 need remove atom 40976 need remove atom 40991 need remove atom 41007 need remove atom 41010 need remove atom 41023 need remove atom 41092 need remove atom 41108 need remove atom 41123 need remove atom 41139 need remove atom 41142 need remove atom 41155 need remove atom 41224 need remove atom 41240 need remove atom 41255 need remove atom 41271 need remove atom 41274 need remove atom 41287 need remove atom 41356 need remove atom 41372 need remove atom 41387 need remove atom 41403 need remove atom 41406 need remove atom 41419 need remove atom 41488 need remove atom 41504 need remove atom 41519 need remove atom 41535 need remove atom 41538 need remove atom 41551 need remove atom 41620 need remove atom 41636 need remove atom 41651 need remove atom 41667 need remove atom 41670 need remove atom 41683 need remove atom 41752 need remove atom 41768 need remove atom 41783 need remove atom 41799 need remove atom 41802 need remove atom 41815 need remove atom 41884 need remove atom 41900 need remove atom 41915 need remove atom 41931 need remove atom 41934 need remove atom 41947 need remove atom 42016 need remove atom 42032 need remove atom 42047 need remove atom 42063 need remove atom 42066 need remove atom 42079 need remove atom 42148 need remove atom 42164 need remove atom 42179 need remove atom 42195 need remove atom 42198 need remove atom 42211 need remove atom 42280 need remove atom 42296 need remove atom 42311 need remove atom 42327 need remove atom 42330 need remove atom 42343 need remove atom 42412 need remove atom 42428 need remove atom 42443 need remove atom 42459 need remove atom 42462 need remove atom 42475 need remove atom 42544 need remove atom 42560 need remove atom 42575 need remove atom 42591 need remove atom 42594 need remove atom 42607 need remove atom 42676 need remove atom 42692 need remove atom 42707 need remove atom 42723 need remove atom 42726 need remove atom 42739 need remove atom 42808 need remove atom 42824 need remove atom 42839 need remove atom 42855 need remove atom 42858 need remove atom 42871 need remove atom 42940 need remove atom 42956 need remove atom 42971 need remove atom 42987 need remove atom 42990 need remove atom 43003 need remove atom 43072 need remove atom 43088 need remove atom 43103 need remove atom 43119 need remove atom 43122 need remove atom 43135 need remove atom 43204 need remove atom 43220 need remove atom 43235 need remove atom 43251 need remove atom 43254 need remove atom 43267 need remove atom 43336 need remove atom 43352 need remove atom 43367 need remove atom 43383 need remove atom 43386 need remove atom 43399 need remove atom 43468 need remove atom 43484 need remove atom 43499 need remove atom 43515 need remove atom 43518 need remove atom 43531 need remove atom 43600 need remove atom 43616 need remove atom 43631 need remove atom 43647 need remove atom 43650 need remove atom 43663 need remove atom 43732 need remove atom 43748 need remove atom 43763 need remove atom 43779 need remove atom 43782 need remove atom 43795 need remove atom 43864 need remove atom 43880 need remove atom 43895 need remove atom 43911 need remove atom 43914 need remove atom 43927 need remove atom 43996 need remove atom 44012 need remove atom 44027 need remove atom 44043 need remove atom 44046 need remove atom 44059 need remove atom 44128 need remove atom 44144 need remove atom 44159 need remove atom 44175 need remove atom 44178 need remove atom 44191 need remove atom 44260 need remove atom 44276 need remove atom 44291 need remove atom 44307 need remove atom 44310 need remove atom 44323 need remove atom 44392 need remove atom 44408 need remove atom 44423 need remove atom 44439 need remove atom 44442 need remove atom 44455 need remove atom 44524 need remove atom 44540 need remove atom 44555 need remove atom 44571 need remove atom 44574 need remove atom 44587 need remove atom 44656 need remove atom 44672 need remove atom 44687 need remove atom 44703 need remove atom 44706 need remove atom 44719 need remove atom 44788 need remove atom 44804 need remove atom 44819 need remove atom 44835 need remove atom 44838 need remove atom 44851 need remove atom 44920 need remove atom 44936 need remove atom 44951 need remove atom 44967 need remove atom 44970 need remove atom 44983 need remove atom 45052 need remove atom 45068 need remove atom 45083 need remove atom 45099 need remove atom 45102 need remove atom 45115 need remove atom 45184 need remove atom 45200 need remove atom 45215 need remove atom 45231 need remove atom 45234 need remove atom 45247 need remove atom 45316 need remove atom 45332 need remove atom 45347 need remove atom 45363 need remove atom 45366 need remove atom 45379 need remove atom 45448 need remove atom 45464 need remove atom 45479 need remove atom 45495 need remove atom 45498 need remove atom 45511 need remove atom 45580 need remove atom 45596 need remove atom 45611 need remove atom 45627 need remove atom 45630 need remove atom 45643 need remove atom 45712 need remove atom 45728 need remove atom 45743 need remove atom 45759 need remove atom 45762 need remove atom 45775 need remove atom 45844 need remove atom 45860 need remove atom 45875 need remove atom 45891 need remove atom 45894 need remove atom 45907 need remove atom 45976 need remove atom 45992 need remove atom 46007 need remove atom 46023 need remove atom 46026 need remove atom 46039 need remove atom 46108 need remove atom 46124 need remove atom 46139 need remove atom 46155 need remove atom 46158 need remove atom 46171 need remove atom 46240 need remove atom 46256 need remove atom 46271 need remove atom 46287 need remove atom 46290 need remove atom 46303 need remove atom 46372 need remove atom 46388 need remove atom 46403 need remove atom 46419 need remove atom 46422 need remove atom 46435 need remove atom 46504 need remove atom 46520 need remove atom 46535 need remove atom 46551 need remove atom 46554 need remove atom 46567 need remove atom 46636 need remove atom 46652 need remove atom 46667 need remove atom 46683 need remove atom 46686 need remove atom 46699 need remove atom 46784 need remove atom 46815 need remove atom 46818 need remove atom 46916 need remove atom 46947 need remove atom 46950 need remove atom 47048 need remove atom 47079 need remove atom 47082 [I] need removenum=387 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3671563186e-01 7.4620663641e-02 -3.8447650837e-01 dub= -2.4823451275e-01 7.4622269099e-02 3.9143072578e-01 duc= 2.3671630875e-01 -7.5569126669e-02 -3.8447774331e-01 [I] overall tilt ux= -4.8495014460e-01 1.6054583848e-06 7.7590723415e-01 uy= 6.7689078212e-07 -1.5018979031e-01 -1.2349448519e-06 [I] storedr[0]= -2.2459049313e-02 -4.7081924030e-04 -6.1281734738e-02 [I] originally 85140 atoms [I] insert 0 atoms [I] now 85140 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 85140 atoms [I] remove 387 atoms [I] now 84753 atoms [I] NP=84753 n=84753 [I] ASSIGN finalcnfile = dipole_4.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 18:58:20 2023 CPU time spent: 7.152398 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 19:00:00 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 52 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=123552 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0075757575757576 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 7.5757575758e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=1.542852e+02 pxpb=0.000000e+00 pypb=2.327660e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 46334 need remove atom 46337 need remove atom 46355 need remove atom 46466 need remove atom 46469 need remove atom 46487 need remove atom 46598 need remove atom 46601 need remove atom 46619 need remove atom 46728 need remove atom 46730 need remove atom 46733 need remove atom 46740 need remove atom 46751 need remove atom 46765 need remove atom 46860 need remove atom 46862 need remove atom 46865 need remove atom 46872 need remove atom 46883 need remove atom 46897 need remove atom 46992 need remove atom 46994 need remove atom 46997 need remove atom 47004 need remove atom 47015 need remove atom 47029 need remove atom 47124 need remove atom 47126 need remove atom 47129 need remove atom 47136 need remove atom 47147 need remove atom 47161 need remove atom 47256 need remove atom 47258 need remove atom 47261 need remove atom 47268 need remove atom 47279 need remove atom 47293 need remove atom 47388 need remove atom 47390 need remove atom 47393 need remove atom 47400 need remove atom 47411 need remove atom 47425 need remove atom 47520 need remove atom 47522 need remove atom 47525 need remove atom 47532 need remove atom 47543 need remove atom 47557 need remove atom 47652 need remove atom 47654 need remove atom 47657 need remove atom 47664 need remove atom 47675 need remove atom 47689 need remove atom 47784 need remove atom 47786 need remove atom 47789 need remove atom 47796 need remove atom 47807 need remove atom 47821 need remove atom 47916 need remove atom 47918 need remove atom 47921 need remove atom 47928 need remove atom 47939 need remove atom 47953 need remove atom 48048 need remove atom 48050 need remove atom 48053 need remove atom 48060 need remove atom 48071 need remove atom 48085 need remove atom 48180 need remove atom 48182 need remove atom 48185 need remove atom 48192 need remove atom 48203 need remove atom 48217 need remove atom 48312 need remove atom 48314 need remove atom 48317 need remove atom 48324 need remove atom 48335 need remove atom 48349 need remove atom 48444 need remove atom 48446 need remove atom 48449 need remove atom 48456 need remove atom 48467 need remove atom 48481 need remove atom 48576 need remove atom 48578 need remove atom 48581 need remove atom 48588 need remove atom 48599 need remove atom 48613 need remove atom 48708 need remove atom 48710 need remove atom 48713 need remove atom 48720 need remove atom 48731 need remove atom 48745 need remove atom 48840 need remove atom 48842 need remove atom 48845 need remove atom 48852 need remove atom 48863 need remove atom 48877 need remove atom 48972 need remove atom 48974 need remove atom 48977 need remove atom 48984 need remove atom 48995 need remove atom 49009 need remove atom 49104 need remove atom 49106 need remove atom 49109 need remove atom 49116 need remove atom 49127 need remove atom 49141 need remove atom 49236 need remove atom 49238 need remove atom 49241 need remove atom 49248 need remove atom 49259 need remove atom 49273 need remove atom 49368 need remove atom 49370 need remove atom 49373 need remove atom 49380 need remove atom 49391 need remove atom 49405 need remove atom 49500 need remove atom 49502 need remove atom 49505 need remove atom 49512 need remove atom 49523 need remove atom 49537 need remove atom 49632 need remove atom 49634 need remove atom 49637 need remove atom 49644 need remove atom 49655 need remove atom 49669 need remove atom 49764 need remove atom 49766 need remove atom 49769 need remove atom 49776 need remove atom 49787 need remove atom 49801 need remove atom 49896 need remove atom 49898 need remove atom 49901 need remove atom 49908 need remove atom 49919 need remove atom 49933 need remove atom 50028 need remove atom 50030 need remove atom 50033 need remove atom 50040 need remove atom 50051 need remove atom 50065 need remove atom 50160 need remove atom 50162 need remove atom 50165 need remove atom 50172 need remove atom 50183 need remove atom 50197 need remove atom 50292 need remove atom 50294 need remove atom 50297 need remove atom 50304 need remove atom 50315 need remove atom 50329 need remove atom 50424 need remove atom 50426 need remove atom 50429 need remove atom 50436 need remove atom 50447 need remove atom 50461 need remove atom 50556 need remove atom 50558 need remove atom 50561 need remove atom 50568 need remove atom 50579 need remove atom 50593 need remove atom 50688 need remove atom 50690 need remove atom 50693 need remove atom 50700 need remove atom 50711 need remove atom 50725 need remove atom 50820 need remove atom 50822 need remove atom 50825 need remove atom 50832 need remove atom 50843 need remove atom 50857 need remove atom 50952 need remove atom 50954 need remove atom 50957 need remove atom 50964 need remove atom 50975 need remove atom 50989 need remove atom 51084 need remove atom 51086 need remove atom 51089 need remove atom 51096 need remove atom 51107 need remove atom 51121 need remove atom 51216 need remove atom 51218 need remove atom 51221 need remove atom 51228 need remove atom 51239 need remove atom 51253 need remove atom 51348 need remove atom 51350 need remove atom 51353 need remove atom 51360 need remove atom 51371 need remove atom 51385 need remove atom 51480 need remove atom 51482 need remove atom 51485 need remove atom 51492 need remove atom 51503 need remove atom 51517 need remove atom 51612 need remove atom 51614 need remove atom 51617 need remove atom 51624 need remove atom 51635 need remove atom 51649 need remove atom 51744 need remove atom 51746 need remove atom 51749 need remove atom 51756 need remove atom 51767 need remove atom 51781 need remove atom 51876 need remove atom 51878 need remove atom 51881 need remove atom 51888 need remove atom 51899 need remove atom 51913 need remove atom 52008 need remove atom 52010 need remove atom 52013 need remove atom 52020 need remove atom 52031 need remove atom 52045 need remove atom 52140 need remove atom 52142 need remove atom 52145 need remove atom 52152 need remove atom 52163 need remove atom 52177 need remove atom 52272 need remove atom 52274 need remove atom 52277 need remove atom 52284 need remove atom 52295 need remove atom 52309 need remove atom 52404 need remove atom 52406 need remove atom 52409 need remove atom 52416 need remove atom 52427 need remove atom 52441 need remove atom 52536 need remove atom 52538 need remove atom 52541 need remove atom 52548 need remove atom 52559 need remove atom 52573 need remove atom 52668 need remove atom 52670 need remove atom 52673 need remove atom 52680 need remove atom 52691 need remove atom 52705 need remove atom 52800 need remove atom 52802 need remove atom 52805 need remove atom 52812 need remove atom 52823 need remove atom 52837 need remove atom 52932 need remove atom 52934 need remove atom 52937 need remove atom 52944 need remove atom 52955 need remove atom 52969 need remove atom 53064 need remove atom 53066 need remove atom 53069 need remove atom 53076 need remove atom 53087 need remove atom 53101 need remove atom 53196 need remove atom 53198 need remove atom 53201 need remove atom 53208 need remove atom 53219 need remove atom 53233 need remove atom 53328 need remove atom 53330 need remove atom 53333 need remove atom 53340 need remove atom 53351 need remove atom 53365 need remove atom 53460 need remove atom 53462 need remove atom 53465 need remove atom 53472 need remove atom 53483 need remove atom 53497 need remove atom 53592 need remove atom 53594 need remove atom 53597 need remove atom 53604 need remove atom 53615 need remove atom 53629 need remove atom 53724 need remove atom 53726 need remove atom 53729 need remove atom 53736 need remove atom 53747 need remove atom 53761 need remove atom 53856 need remove atom 53858 need remove atom 53861 need remove atom 53868 need remove atom 53879 need remove atom 53893 need remove atom 53988 need remove atom 53990 need remove atom 53993 need remove atom 54000 need remove atom 54011 need remove atom 54025 need remove atom 54120 need remove atom 54122 need remove atom 54125 need remove atom 54132 need remove atom 54143 need remove atom 54157 need remove atom 54252 need remove atom 54254 need remove atom 54257 need remove atom 54264 need remove atom 54275 need remove atom 54289 need remove atom 54384 need remove atom 54386 need remove atom 54389 need remove atom 54396 need remove atom 54407 need remove atom 54421 need remove atom 54516 need remove atom 54518 need remove atom 54521 need remove atom 54528 need remove atom 54539 need remove atom 54553 need remove atom 54648 need remove atom 54650 need remove atom 54653 need remove atom 54660 need remove atom 54671 need remove atom 54685 need remove atom 54780 need remove atom 54782 need remove atom 54785 need remove atom 54792 need remove atom 54803 need remove atom 54817 need remove atom 54912 need remove atom 54914 need remove atom 54917 need remove atom 54924 need remove atom 54935 need remove atom 54949 need remove atom 55044 need remove atom 55046 need remove atom 55049 need remove atom 55056 need remove atom 55067 need remove atom 55081 need remove atom 55176 need remove atom 55178 need remove atom 55181 need remove atom 55188 need remove atom 55199 need remove atom 55213 need remove atom 55308 need remove atom 55310 need remove atom 55313 need remove atom 55320 need remove atom 55331 need remove atom 55345 need remove atom 55440 need remove atom 55442 need remove atom 55445 need remove atom 55452 need remove atom 55463 need remove atom 55477 need remove atom 55572 need remove atom 55574 need remove atom 55577 need remove atom 55584 need remove atom 55595 need remove atom 55609 need remove atom 55704 need remove atom 55706 need remove atom 55709 need remove atom 55716 need remove atom 55727 need remove atom 55741 need remove atom 55836 need remove atom 55838 need remove atom 55841 need remove atom 55848 need remove atom 55859 need remove atom 55873 need remove atom 55968 need remove atom 55970 need remove atom 55973 need remove atom 55980 need remove atom 55991 need remove atom 56005 need remove atom 56100 need remove atom 56102 need remove atom 56105 need remove atom 56112 need remove atom 56123 need remove atom 56137 need remove atom 56232 need remove atom 56234 need remove atom 56237 need remove atom 56244 need remove atom 56255 need remove atom 56269 need remove atom 56364 need remove atom 56366 need remove atom 56369 need remove atom 56376 need remove atom 56387 need remove atom 56401 need remove atom 56496 need remove atom 56498 need remove atom 56501 need remove atom 56508 need remove atom 56519 need remove atom 56533 need remove atom 56628 need remove atom 56640 need remove atom 56665 need remove atom 56760 need remove atom 56772 need remove atom 56797 need remove atom 56892 need remove atom 56904 need remove atom 56929 [I] need removenum=468 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3717795464e-01 7.4463812393e-02 -3.8578683726e-01 dub= -2.4874599080e-01 7.4465473638e-02 3.9293548344e-01 duc= 2.3717862741e-01 -7.5423699875e-02 -3.8578807439e-01 [I] overall tilt ux= -4.8592394543e-01 1.6612448438e-06 7.7872232071e-01 uy= 6.7277900859e-07 -1.4988751227e-01 -1.2371249134e-06 [I] storedr[0]= -2.0149628742e-02 -4.8169388718e-04 -5.3422192839e-02 [I] originally 123552 atoms [I] insert 0 atoms [I] now 123552 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 123552 atoms [I] remove 468 atoms [I] now 123084 atoms [I] NP=123084 n=123084 [I] ASSIGN finalcnfile = dipole_4.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 19:00:11 2023 CPU time spent: 10.493558 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 19:03:30 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 60 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=166320 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0064935064935065 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.4935064935e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=1.799994e+02 pxpb=0.000000e+00 pypb=2.685761e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 77289 need remove atom 77292 need remove atom 77323 need remove atom 77421 need remove atom 77424 need remove atom 77455 need remove atom 77553 need remove atom 77556 need remove atom 77587 need remove atom 77669 need remove atom 77672 need remove atom 77685 need remove atom 77688 need remove atom 77704 need remove atom 77719 need remove atom 77801 need remove atom 77804 need remove atom 77817 need remove atom 77820 need remove atom 77836 need remove atom 77851 need remove atom 77933 need remove atom 77936 need remove atom 77949 need remove atom 77952 need remove atom 77968 need remove atom 77983 need remove atom 78065 need remove atom 78068 need remove atom 78081 need remove atom 78084 need remove atom 78100 need remove atom 78115 need remove atom 78197 need remove atom 78200 need remove atom 78213 need remove atom 78216 need remove atom 78232 need remove atom 78247 need remove atom 78329 need remove atom 78332 need remove atom 78345 need remove atom 78348 need remove atom 78364 need remove atom 78379 need remove atom 78461 need remove atom 78464 need remove atom 78477 need remove atom 78480 need remove atom 78496 need remove atom 78511 need remove atom 78593 need remove atom 78596 need remove atom 78609 need remove atom 78612 need remove atom 78628 need remove atom 78643 need remove atom 78725 need remove atom 78728 need remove atom 78741 need remove atom 78744 need remove atom 78760 need remove atom 78775 need remove atom 78857 need remove atom 78860 need remove atom 78873 need remove atom 78876 need remove atom 78892 need remove atom 78907 need remove atom 78989 need remove atom 78992 need remove atom 79005 need remove atom 79008 need remove atom 79024 need remove atom 79039 need remove atom 79121 need remove atom 79124 need remove atom 79137 need remove atom 79140 need remove atom 79156 need remove atom 79171 need remove atom 79253 need remove atom 79256 need remove atom 79269 need remove atom 79272 need remove atom 79288 need remove atom 79303 need remove atom 79385 need remove atom 79388 need remove atom 79401 need remove atom 79404 need remove atom 79420 need remove atom 79435 need remove atom 79517 need remove atom 79520 need remove atom 79533 need remove atom 79536 need remove atom 79552 need remove atom 79567 need remove atom 79649 need remove atom 79652 need remove atom 79665 need remove atom 79668 need remove atom 79684 need remove atom 79699 need remove atom 79781 need remove atom 79784 need remove atom 79797 need remove atom 79800 need remove atom 79816 need remove atom 79831 need remove atom 79913 need remove atom 79916 need remove atom 79929 need remove atom 79932 need remove atom 79948 need remove atom 79963 need remove atom 80045 need remove atom 80048 need remove atom 80061 need remove atom 80064 need remove atom 80080 need remove atom 80095 need remove atom 80177 need remove atom 80180 need remove atom 80193 need remove atom 80196 need remove atom 80212 need remove atom 80227 need remove atom 80309 need remove atom 80312 need remove atom 80325 need remove atom 80328 need remove atom 80344 need remove atom 80359 need remove atom 80441 need remove atom 80444 need remove atom 80457 need remove atom 80460 need remove atom 80476 need remove atom 80491 need remove atom 80573 need remove atom 80576 need remove atom 80589 need remove atom 80592 need remove atom 80608 need remove atom 80623 need remove atom 80705 need remove atom 80708 need remove atom 80721 need remove atom 80724 need remove atom 80740 need remove atom 80755 need remove atom 80837 need remove atom 80840 need remove atom 80853 need remove atom 80856 need remove atom 80872 need remove atom 80887 need remove atom 80969 need remove atom 80972 need remove atom 80985 need remove atom 80988 need remove atom 81004 need remove atom 81019 need remove atom 81101 need remove atom 81104 need remove atom 81117 need remove atom 81120 need remove atom 81136 need remove atom 81151 need remove atom 81233 need remove atom 81236 need remove atom 81249 need remove atom 81252 need remove atom 81268 need remove atom 81283 need remove atom 81365 need remove atom 81368 need remove atom 81381 need remove atom 81384 need remove atom 81400 need remove atom 81415 need remove atom 81497 need remove atom 81500 need remove atom 81513 need remove atom 81516 need remove atom 81532 need remove atom 81547 need remove atom 81629 need remove atom 81632 need remove atom 81645 need remove atom 81648 need remove atom 81664 need remove atom 81679 need remove atom 81761 need remove atom 81764 need remove atom 81777 need remove atom 81780 need remove atom 81796 need remove atom 81811 need remove atom 81893 need remove atom 81896 need remove atom 81909 need remove atom 81912 need remove atom 81928 need remove atom 81943 need remove atom 82025 need remove atom 82028 need remove atom 82041 need remove atom 82044 need remove atom 82060 need remove atom 82075 need remove atom 82157 need remove atom 82160 need remove atom 82173 need remove atom 82176 need remove atom 82192 need remove atom 82207 need remove atom 82289 need remove atom 82292 need remove atom 82305 need remove atom 82308 need remove atom 82324 need remove atom 82339 need remove atom 82421 need remove atom 82424 need remove atom 82437 need remove atom 82440 need remove atom 82456 need remove atom 82471 need remove atom 82553 need remove atom 82556 need remove atom 82569 need remove atom 82572 need remove atom 82588 need remove atom 82603 need remove atom 82685 need remove atom 82688 need remove atom 82701 need remove atom 82704 need remove atom 82720 need remove atom 82735 need remove atom 82817 need remove atom 82820 need remove atom 82833 need remove atom 82836 need remove atom 82852 need remove atom 82867 need remove atom 82949 need remove atom 82952 need remove atom 82965 need remove atom 82968 need remove atom 82984 need remove atom 82999 need remove atom 83081 need remove atom 83084 need remove atom 83097 need remove atom 83100 need remove atom 83116 need remove atom 83131 need remove atom 83213 need remove atom 83216 need remove atom 83229 need remove atom 83232 need remove atom 83248 need remove atom 83263 need remove atom 83345 need remove atom 83348 need remove atom 83361 need remove atom 83364 need remove atom 83380 need remove atom 83395 need remove atom 83477 need remove atom 83480 need remove atom 83493 need remove atom 83496 need remove atom 83512 need remove atom 83527 need remove atom 83609 need remove atom 83612 need remove atom 83625 need remove atom 83628 need remove atom 83644 need remove atom 83659 need remove atom 83741 need remove atom 83744 need remove atom 83757 need remove atom 83760 need remove atom 83776 need remove atom 83791 need remove atom 83873 need remove atom 83876 need remove atom 83889 need remove atom 83892 need remove atom 83908 need remove atom 83923 need remove atom 84005 need remove atom 84008 need remove atom 84021 need remove atom 84024 need remove atom 84040 need remove atom 84055 need remove atom 84137 need remove atom 84140 need remove atom 84153 need remove atom 84156 need remove atom 84172 need remove atom 84187 need remove atom 84269 need remove atom 84272 need remove atom 84285 need remove atom 84288 need remove atom 84304 need remove atom 84319 need remove atom 84401 need remove atom 84404 need remove atom 84417 need remove atom 84420 need remove atom 84436 need remove atom 84451 need remove atom 84533 need remove atom 84536 need remove atom 84549 need remove atom 84552 need remove atom 84568 need remove atom 84583 need remove atom 84665 need remove atom 84668 need remove atom 84681 need remove atom 84684 need remove atom 84700 need remove atom 84715 need remove atom 84797 need remove atom 84800 need remove atom 84813 need remove atom 84816 need remove atom 84832 need remove atom 84847 need remove atom 84929 need remove atom 84932 need remove atom 84945 need remove atom 84948 need remove atom 84964 need remove atom 84979 need remove atom 85061 need remove atom 85064 need remove atom 85077 need remove atom 85080 need remove atom 85096 need remove atom 85111 need remove atom 85193 need remove atom 85196 need remove atom 85209 need remove atom 85212 need remove atom 85228 need remove atom 85243 need remove atom 85325 need remove atom 85328 need remove atom 85341 need remove atom 85344 need remove atom 85360 need remove atom 85375 need remove atom 85457 need remove atom 85460 need remove atom 85473 need remove atom 85476 need remove atom 85492 need remove atom 85507 need remove atom 85589 need remove atom 85592 need remove atom 85605 need remove atom 85608 need remove atom 85624 need remove atom 85639 need remove atom 85721 need remove atom 85724 need remove atom 85737 need remove atom 85740 need remove atom 85756 need remove atom 85771 need remove atom 85853 need remove atom 85856 need remove atom 85869 need remove atom 85872 need remove atom 85888 need remove atom 85903 need remove atom 85985 need remove atom 85988 need remove atom 86001 need remove atom 86004 need remove atom 86020 need remove atom 86035 need remove atom 86117 need remove atom 86120 need remove atom 86133 need remove atom 86136 need remove atom 86152 need remove atom 86167 need remove atom 86249 need remove atom 86252 need remove atom 86265 need remove atom 86268 need remove atom 86284 need remove atom 86299 need remove atom 86381 need remove atom 86384 need remove atom 86397 need remove atom 86400 need remove atom 86416 need remove atom 86431 need remove atom 86513 need remove atom 86516 need remove atom 86529 need remove atom 86532 need remove atom 86548 need remove atom 86563 need remove atom 86645 need remove atom 86648 need remove atom 86661 need remove atom 86664 need remove atom 86680 need remove atom 86695 need remove atom 86777 need remove atom 86780 need remove atom 86793 need remove atom 86796 need remove atom 86812 need remove atom 86827 need remove atom 86909 need remove atom 86912 need remove atom 86925 need remove atom 86928 need remove atom 86944 need remove atom 86959 need remove atom 87041 need remove atom 87044 need remove atom 87057 need remove atom 87060 need remove atom 87076 need remove atom 87091 need remove atom 87173 need remove atom 87176 need remove atom 87189 need remove atom 87192 need remove atom 87208 need remove atom 87223 need remove atom 87305 need remove atom 87308 need remove atom 87321 need remove atom 87324 need remove atom 87340 need remove atom 87355 need remove atom 87437 need remove atom 87440 need remove atom 87453 need remove atom 87456 need remove atom 87472 need remove atom 87487 need remove atom 87569 need remove atom 87572 need remove atom 87585 need remove atom 87588 need remove atom 87604 need remove atom 87619 need remove atom 87701 need remove atom 87704 need remove atom 87717 need remove atom 87720 need remove atom 87736 need remove atom 87751 need remove atom 87833 need remove atom 87836 need remove atom 87849 need remove atom 87852 need remove atom 87868 need remove atom 87883 need remove atom 87965 need remove atom 87968 need remove atom 87981 need remove atom 87984 need remove atom 88000 need remove atom 88015 need remove atom 88097 need remove atom 88100 need remove atom 88113 need remove atom 88116 need remove atom 88132 need remove atom 88147 need remove atom 88229 need remove atom 88232 need remove atom 88245 need remove atom 88248 need remove atom 88264 need remove atom 88279 need remove atom 88361 need remove atom 88364 need remove atom 88377 need remove atom 88380 need remove atom 88396 need remove atom 88411 need remove atom 88493 need remove atom 88496 need remove atom 88509 need remove atom 88512 need remove atom 88528 need remove atom 88543 need remove atom 88625 need remove atom 88628 need remove atom 88641 need remove atom 88644 need remove atom 88660 need remove atom 88675 need remove atom 88757 need remove atom 88760 need remove atom 88773 need remove atom 88776 need remove atom 88792 need remove atom 88807 need remove atom 88889 need remove atom 88892 need remove atom 88905 need remove atom 88908 need remove atom 88924 need remove atom 88939 need remove atom 89021 need remove atom 89024 need remove atom 89037 need remove atom 89040 need remove atom 89056 need remove atom 89071 need remove atom 89153 need remove atom 89156 need remove atom 89188 need remove atom 89285 need remove atom 89288 need remove atom 89320 need remove atom 89417 need remove atom 89420 need remove atom 89452 [I] need removenum=540 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3651526383e-01 7.4688223220e-02 -3.8391069767e-01 dub= -2.4801247106e-01 7.4689804244e-02 3.9078081922e-01 duc= 2.3651594248e-01 -7.5631759460e-02 -3.8391193164e-01 [I] overall tilt ux= -4.8452773489e-01 1.5810238528e-06 7.7469151689e-01 uy= 6.7864603417e-07 -1.5031998268e-01 -1.2339678673e-06 [I] storedr[0]= -1.7984884204e-02 -4.7692196963e-04 -4.8749336881e-02 [I] originally 166320 atoms [I] insert 0 atoms [I] now 166320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 166320 atoms [I] remove 540 atoms [I] now 165780 atoms [I] NP=165780 n=165780 [I] ASSIGN finalcnfile = dipole_5.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 19:03:45 2023 CPU time spent: 13.990028 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 19:06:32 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 69 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=291456 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0056818181818182 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.034090909090909 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.6818181818e-03 -0.0000000000e+00 -3.4090909091e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=2.057136e+02 pxpb=0.000000e+00 pypb=3.088625e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 118274 need remove atom 118277 need remove atom 118296 need remove atom 118406 need remove atom 118409 need remove atom 118428 need remove atom 118538 need remove atom 118541 need remove atom 118560 need remove atom 118670 need remove atom 118673 need remove atom 118692 need remove atom 118802 need remove atom 118805 need remove atom 118809 need remove atom 118812 need remove atom 118824 need remove atom 118837 need remove atom 118934 need remove atom 118937 need remove atom 118941 need remove atom 118944 need remove atom 118956 need remove atom 118969 need remove atom 119066 need remove atom 119069 need remove atom 119073 need remove atom 119076 need remove atom 119088 need remove atom 119101 need remove atom 119198 need remove atom 119201 need remove atom 119205 need remove atom 119208 need remove atom 119220 need remove atom 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remove atom 134784 need remove atom 134796 need remove atom 134809 need remove atom 134906 need remove atom 134909 need remove atom 134913 need remove atom 134916 need remove atom 134928 need remove atom 134941 need remove atom 135038 need remove atom 135041 need remove atom 135045 need remove atom 135048 need remove atom 135060 need remove atom 135073 need remove atom 135170 need remove atom 135173 need remove atom 135177 need remove atom 135180 need remove atom 135192 need remove atom 135205 need remove atom 135302 need remove atom 135305 need remove atom 135309 need remove atom 135312 need remove atom 135324 need remove atom 135337 need remove atom 135434 need remove atom 135437 need remove atom 135441 need remove atom 135444 need remove atom 135456 need remove atom 135469 need remove atom 135566 need remove atom 135569 need remove atom 135573 need remove atom 135576 need remove atom 135588 need remove atom 135601 need remove atom 135698 need remove atom 135701 need remove atom 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remove atom 136629 need remove atom 136632 need remove atom 136644 need remove atom 136657 [I] need removenum=828 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3688985168e-01 7.4561714534e-02 -3.8496949911e-01 dub= -2.4842739659e-01 7.4563341113e-02 3.9199692116e-01 duc= 2.3689052704e-01 -7.5514473429e-02 -3.8497073488e-01 [I] overall tilt ux= -4.8531724827e-01 1.6265787597e-06 7.7696642027e-01 uy= 6.7535143169e-07 -1.5007618796e-01 -1.2357786093e-06 [I] storedr[0]= -1.6629627756e-02 -4.8167749672e-04 -4.2751389484e-02 [I] originally 291456 atoms [I] insert 0 atoms [I] now 291456 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 291456 atoms [I] remove 828 atoms [I] now 290628 atoms [I] NP=290628 n=290628 [I] ASSIGN finalcnfile = dipole_6.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 19:06:58 2023 CPU time spent: 24.791144 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 19:10:54 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 78 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=370656 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0050505050505051 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.034090909090909 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.0505050505e-03 -0.0000000000e+00 -3.4090909091e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=2.314279e+02 pxpb=0.000000e+00 pypb=3.491490e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 175349 need remove atom 175365 need remove atom 175368 need remove atom 175381 need remove atom 175384 need remove atom 175400 need remove atom 175481 need remove atom 175497 need remove atom 175500 need remove atom 175513 need remove atom 175516 need remove atom 175532 need remove atom 175613 need remove atom 175629 need remove atom 175632 need remove atom 175645 need remove atom 175648 need remove atom 175664 need remove atom 175745 need remove atom 175761 need remove atom 175764 need remove atom 175777 need remove atom 175780 need remove atom 175796 need remove atom 175877 need remove atom 175893 need remove atom 175896 need remove atom 175909 need remove atom 175912 need remove atom 175928 need remove atom 176009 need remove atom 176025 need remove atom 176028 need remove atom 176041 need remove atom 176044 need remove atom 176060 need remove atom 176141 need remove atom 176157 need remove atom 176160 need remove atom 176173 need remove atom 176176 need remove atom 176192 need remove atom 176273 need remove atom 176289 need remove atom 176292 need remove atom 176305 need remove atom 176308 need remove atom 176324 need remove atom 176405 need remove atom 176421 need remove atom 176424 need remove atom 176437 need remove atom 176440 need remove atom 176456 need remove atom 176537 need remove atom 176553 need remove atom 176556 need remove atom 176569 need remove atom 176572 need remove atom 176588 need remove atom 176669 need remove atom 176685 need remove atom 176688 need remove atom 176701 need remove atom 176704 need remove atom 176720 need remove atom 176801 need remove atom 176817 need remove atom 176820 need remove atom 176833 need remove atom 176836 need remove atom 176852 need remove atom 176933 need remove atom 176949 need remove atom 176952 need remove atom 176965 need remove atom 176968 need remove atom 176984 need remove atom 177065 need remove atom 177081 need remove atom 177084 need remove atom 177097 need remove atom 177100 need remove atom 177116 need remove atom 177197 need remove atom 177213 need remove atom 177216 need remove atom 177229 need remove atom 177232 need remove atom 177248 need remove atom 177329 need remove atom 177345 need remove atom 177348 need remove atom 177361 need remove atom 177364 need remove atom 177380 need remove atom 177461 need remove atom 177477 need remove atom 177480 need remove atom 177493 need remove atom 177496 need remove atom 177512 need remove atom 177593 need remove atom 177609 need remove atom 177612 need remove atom 177625 need remove atom 177628 need remove atom 177644 need remove atom 177725 need remove atom 177741 need remove atom 177744 need remove atom 177757 need remove atom 177760 need remove atom 177776 need remove atom 177857 need remove atom 177873 need remove atom 177876 need remove atom 177889 need remove atom 177892 need remove atom 177908 need remove atom 177989 need remove atom 178005 need remove atom 178008 need remove atom 178021 need remove atom 178024 need remove atom 178040 need remove atom 178121 need remove atom 178137 need remove atom 178140 need remove atom 178153 need remove atom 178156 need remove atom 178172 need remove atom 178253 need remove atom 178269 need remove atom 178272 need remove atom 178285 need remove atom 178288 need remove atom 178304 need remove atom 178385 need remove atom 178401 need remove atom 178404 need remove atom 178417 need remove atom 178420 need remove atom 178436 need remove atom 178517 need remove atom 178533 need remove atom 178536 need remove atom 178549 need remove atom 178552 need remove atom 178568 need remove atom 178649 need remove atom 178665 need remove atom 178668 need remove atom 178681 need remove atom 178684 need remove atom 178700 need remove atom 178781 need remove atom 178797 need remove atom 178800 need remove atom 178813 need remove atom 178816 need remove atom 178832 need remove atom 178913 need remove atom 178929 need remove atom 178932 need remove atom 178945 need remove atom 178948 need remove atom 178964 need remove atom 179045 need remove atom 179061 need remove atom 179064 need remove atom 179077 need remove atom 179080 need remove atom 179096 need remove atom 179177 need remove atom 179193 need remove atom 179196 need remove atom 179209 need remove atom 179212 need remove atom 179228 need remove atom 179309 need remove atom 179325 need remove atom 179328 need remove atom 179341 need remove atom 179344 need remove atom 179360 need remove atom 179441 need remove atom 179457 need remove atom 179460 need remove atom 179473 need remove atom 179476 need remove atom 179492 need remove atom 179573 need remove atom 179589 need remove atom 179592 need remove atom 179605 need remove atom 179608 need remove atom 179624 need remove atom 179705 need remove atom 179721 need remove atom 179724 need remove atom 179737 need remove atom 179740 need remove atom 179756 need remove atom 179837 need remove atom 179853 need remove atom 179856 need remove atom 179869 need remove atom 179872 need remove atom 179888 need remove atom 179969 need remove atom 179985 need remove atom 179988 need remove atom 180001 need remove atom 180004 need remove atom 180020 need remove atom 180101 need remove atom 180117 need remove atom 180120 need remove atom 180133 need remove atom 180136 need remove atom 180152 need remove atom 180233 need remove atom 180249 need remove atom 180252 need remove atom 180265 need remove atom 180268 need remove atom 180284 need remove atom 180365 need remove atom 180381 need remove atom 180384 need remove atom 180397 need remove atom 180400 need remove atom 180416 need remove atom 180497 need remove atom 180513 need remove atom 180516 need remove atom 180529 need remove atom 180532 need remove atom 180548 need remove atom 180629 need remove atom 180645 need remove atom 180648 need remove atom 180661 need remove atom 180664 need remove atom 180680 need remove atom 180761 need remove atom 180777 need remove atom 180780 need remove atom 180793 need remove atom 180796 need remove atom 180812 need remove atom 180893 need remove atom 180909 need remove atom 180912 need remove atom 180925 need remove atom 180928 need remove atom 180944 need remove atom 181025 need remove atom 181041 need remove atom 181044 need remove atom 181057 need remove atom 181060 need remove atom 181076 need remove atom 181157 need remove atom 181173 need remove atom 181176 need remove atom 181189 need remove atom 181192 need remove atom 181208 need remove atom 181289 need remove atom 181305 need remove atom 181308 need remove atom 181321 need remove atom 181324 need remove atom 181340 need remove atom 181421 need remove atom 181437 need remove atom 181440 need remove atom 181453 need remove atom 181456 need remove atom 181472 need remove atom 181553 need remove atom 181569 need remove atom 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remove atom 182496 need remove atom 182509 need remove atom 182512 need remove atom 182528 need remove atom 182609 need remove atom 182625 need remove atom 182628 need remove atom 182641 need remove atom 182644 need remove atom 182660 need remove atom 182741 need remove atom 182757 need remove atom 182760 need remove atom 182773 need remove atom 182776 need remove atom 182792 need remove atom 182873 need remove atom 182889 need remove atom 182892 need remove atom 182905 need remove atom 182908 need remove atom 182924 need remove atom 183005 need remove atom 183021 need remove atom 183024 need remove atom 183037 need remove atom 183040 need remove atom 183056 need remove atom 183137 need remove atom 183153 need remove atom 183156 need remove atom 183169 need remove atom 183172 need remove atom 183188 need remove atom 183269 need remove atom 183285 need remove atom 183288 need remove atom 183301 need remove atom 183304 need remove atom 183320 need remove atom 183401 need remove atom 183417 need remove atom 183420 need remove atom 183433 need remove atom 183436 need remove atom 183452 need remove atom 183533 need remove atom 183549 need remove atom 183552 need remove atom 183565 need remove atom 183568 need remove atom 183584 need remove atom 183665 need remove atom 183681 need remove atom 183684 need remove atom 183697 need remove atom 183700 need remove atom 183716 need remove atom 183797 need remove atom 183813 need remove atom 183816 need remove atom 183829 need remove atom 183832 need remove atom 183848 need remove atom 183929 need remove atom 183945 need remove atom 183948 need remove atom 183961 need remove atom 183964 need remove atom 183980 need remove atom 184061 need remove atom 184077 need remove atom 184080 need remove atom 184093 need remove atom 184096 need remove atom 184112 need remove atom 184193 need remove atom 184209 need remove atom 184212 need remove atom 184225 need remove atom 184228 need remove atom 184244 need remove atom 184325 need remove atom 184341 need remove atom 184344 need remove atom 184357 need remove atom 184360 need remove atom 184376 need remove atom 184457 need remove atom 184473 need remove atom 184476 need remove atom 184489 need remove atom 184492 need remove atom 184508 need remove atom 184589 need remove atom 184605 need remove atom 184608 need remove atom 184621 need remove atom 184624 need remove atom 184640 need remove atom 184721 need remove atom 184737 need remove atom 184740 need remove atom 184753 need remove atom 184756 need remove atom 184772 need remove atom 184853 need remove atom 184869 need remove atom 184872 need remove atom 184885 need remove atom 184888 need remove atom 184904 need remove atom 184985 need remove atom 185001 need remove atom 185004 need remove atom 185017 need remove atom 185020 need remove atom 185036 need remove atom 185117 need remove atom 185133 need remove atom 185136 need remove atom 185149 need remove atom 185152 need remove atom 185168 need remove atom 185249 need remove atom 185265 need remove atom 185268 need remove atom 185281 need remove atom 185284 need remove atom 185300 need remove atom 185381 need remove atom 185397 need remove atom 185400 need remove atom 185413 need remove atom 185416 need remove atom 185432 need remove atom 185513 need remove atom 185529 need remove atom 185532 need remove atom 185545 need remove atom 185548 need remove atom 185564 need remove atom 185645 need remove atom 185661 need remove atom 185664 need remove atom 185677 need remove atom 185680 need remove atom 185696 need remove atom 185777 need remove atom 185793 need remove atom 185796 need remove atom 185809 need remove atom 185812 need remove atom 185828 need remove atom 185909 need remove atom 185925 need remove atom 185928 need remove atom 185941 need remove atom 185944 need remove atom 185960 need remove atom 186041 need remove atom 186057 need remove atom 186060 need remove atom 186073 need remove atom 186076 need remove atom 186092 need remove atom 186173 need remove atom 186189 need remove atom 186192 need remove atom 186205 need remove atom 186208 need remove atom 186224 need remove atom 186305 need remove atom 186321 need remove atom 186324 need remove atom 186337 need remove atom 186340 need remove atom 186356 need remove atom 186437 need remove atom 186453 need remove atom 186456 need remove atom 186469 need remove atom 186472 need remove atom 186488 need remove atom 186569 need remove atom 186585 need remove atom 186588 need remove atom 186601 need remove atom 186604 need remove atom 186620 need remove atom 186701 need remove atom 186717 need remove atom 186720 need remove atom 186733 need remove atom 186736 need remove atom 186752 need remove atom 186833 need remove atom 186849 need remove atom 186852 need remove atom 186865 need remove atom 186868 need remove atom 186884 need remove atom 186965 need remove atom 186981 need remove atom 186984 need remove atom 186997 need remove atom 187000 need remove atom 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remove atom 187940 need remove atom 188021 need remove atom 188037 need remove atom 188040 need remove atom 188053 need remove atom 188056 need remove atom 188072 need remove atom 188153 need remove atom 188169 need remove atom 188172 need remove atom 188185 need remove atom 188188 need remove atom 188204 need remove atom 188285 need remove atom 188301 need remove atom 188304 need remove atom 188317 need remove atom 188320 need remove atom 188336 need remove atom 188417 need remove atom 188433 need remove atom 188436 need remove atom 188449 need remove atom 188452 need remove atom 188468 need remove atom 188549 need remove atom 188565 need remove atom 188568 need remove atom 188581 need remove atom 188584 need remove atom 188600 need remove atom 188681 need remove atom 188697 need remove atom 188700 need remove atom 188713 need remove atom 188716 need remove atom 188732 need remove atom 188813 need remove atom 188829 need remove atom 188832 need remove atom 188845 need remove atom 188848 need remove atom 188864 need remove atom 188945 need remove atom 188961 need remove atom 188964 need remove atom 188977 need remove atom 188980 need remove atom 188996 need remove atom 189077 need remove atom 189093 need remove atom 189096 need remove atom 189109 need remove atom 189112 need remove atom 189128 need remove atom 189209 need remove atom 189225 need remove atom 189228 need remove atom 189241 need remove atom 189244 need remove atom 189260 need remove atom 189341 need remove atom 189357 need remove atom 189360 need remove atom 189373 need remove atom 189376 need remove atom 189392 need remove atom 189473 need remove atom 189489 need remove atom 189492 need remove atom 189505 need remove atom 189508 need remove atom 189524 need remove atom 189605 need remove atom 189621 need remove atom 189624 need remove atom 189637 need remove atom 189640 need remove atom 189656 need remove atom 189737 need remove atom 189753 need remove atom 189756 need remove atom 189769 need 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remove atom 191617 need remove atom 191620 need remove atom 191636 need remove atom 191717 need remove atom 191733 need remove atom 191736 need remove atom 191749 need remove atom 191752 need remove atom 191768 need remove atom 191849 need remove atom 191865 need remove atom 191868 need remove atom 191881 need remove atom 191884 need remove atom 191900 need remove atom 191981 need remove atom 191997 need remove atom 192000 need remove atom 192013 need remove atom 192016 need remove atom 192032 need remove atom 192113 need remove atom 192129 need remove atom 192132 need remove atom 192145 need remove atom 192148 need remove atom 192164 need remove atom 192245 need remove atom 192261 need remove atom 192264 need remove atom 192277 need remove atom 192280 need remove atom 192296 need remove atom 192377 need remove atom 192393 need remove atom 192396 need remove atom 192409 need remove atom 192412 need remove atom 192428 need remove atom 192509 need remove atom 192525 need remove atom 192528 need remove atom 192541 need remove atom 192544 need remove atom 192560 need remove atom 192641 need remove atom 192657 need remove atom 192660 need remove atom 192673 need remove atom 192676 need remove atom 192692 need remove atom 192773 need remove atom 192789 need remove atom 192792 need remove atom 192805 need remove atom 192808 need remove atom 192824 need remove atom 192905 need remove atom 192921 need remove atom 192924 need remove atom 192937 need remove atom 192940 need remove atom 192956 need remove atom 193037 need remove atom 193053 need remove atom 193056 need remove atom 193069 need remove atom 193072 need remove atom 193088 need remove atom 193169 need remove atom 193185 need remove atom 193188 need remove atom 193201 need remove atom 193204 need remove atom 193220 need remove atom 193301 need remove atom 193317 need remove atom 193320 need remove atom 193333 need remove atom 193336 need remove atom 193352 need remove atom 193433 need remove atom 193449 need remove atom 193452 need remove atom 193465 need remove atom 193468 need remove atom 193484 need remove atom 193565 need remove atom 193581 need remove atom 193584 need remove atom 193597 need remove atom 193600 need remove atom 193616 need remove atom 193697 need remove atom 193713 need remove atom 193716 need remove atom 193729 need remove atom 193732 need remove atom 193748 need remove atom 193829 need remove atom 193845 need remove atom 193848 need remove atom 193861 need remove atom 193864 need remove atom 193880 need remove atom 193961 need remove atom 193977 need remove atom 193980 need remove atom 193993 need remove atom 193996 need remove atom 194012 need remove atom 194093 need remove atom 194109 need remove atom 194112 need remove atom 194125 need remove atom 194128 need remove atom 194144 need remove atom 194225 need remove atom 194241 need remove atom 194244 need remove atom 194257 need remove atom 194260 need remove atom 194276 need remove atom 194357 need remove atom 194373 need remove atom 194376 need remove atom 194389 need remove atom 194392 need remove atom 194408 need remove atom 194489 need remove atom 194505 need remove atom 194508 need remove atom 194521 need remove atom 194524 need remove atom 194540 need remove atom 194621 need remove atom 194637 need remove atom 194640 need remove atom 194653 need remove atom 194656 need remove atom 194672 need remove atom 194753 need remove atom 194769 need remove atom 194772 need remove atom 194785 need remove atom 194788 need remove atom 194804 need remove atom 194885 need remove atom 194901 need remove atom 194904 need remove atom 194917 need remove atom 194920 need remove atom 194936 need remove atom 195017 need remove atom 195033 need remove atom 195036 need remove atom 195049 need remove atom 195052 need remove atom 195068 need remove atom 195149 need remove atom 195165 need remove atom 195168 need remove atom 195181 need remove atom 195184 need remove atom 195200 need remove atom 195281 need remove atom 195297 need remove atom 195300 need remove atom 195313 need remove atom 195316 need remove atom 195332 need remove atom 195413 need remove atom 195429 need remove atom 195432 need remove atom 195445 need remove atom 195448 need remove atom 195464 need remove atom 195545 need remove atom 195561 need remove atom 195564 need remove atom 195577 need remove atom 195580 need remove atom 195596 need remove atom 195677 need remove atom 195693 need remove atom 195696 need remove atom 195709 need remove atom 195712 need remove atom 195728 need remove atom 195809 need remove atom 195825 need remove atom 195828 need remove atom 195841 need remove atom 195844 need remove atom 195860 [I] need removenum=936 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3717795464e-01 7.4463812393e-02 -3.8578683726e-01 dub= -2.4874599080e-01 7.4465473638e-02 3.9293548344e-01 duc= 2.3717862741e-01 -7.5423699875e-02 -3.8578807439e-01 [I] overall tilt ux= -4.8592394543e-01 1.6612448434e-06 7.7872232071e-01 uy= 6.7277900870e-07 -1.4988751227e-01 -1.2371249125e-06 [I] storedr[0]= -1.5540302926e-02 -4.8508967729e-04 -3.7870375542e-02 [I] originally 370656 atoms [I] insert 0 atoms [I] now 370656 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 370656 atoms [I] remove 936 atoms [I] now 369720 atoms [I] NP=369720 n=369720 [I] ASSIGN finalcnfile = dipole_6.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 19:11:27 2023 CPU time spent: 31.542447 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 19:20:02 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 86 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=454080 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0045454545454545 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.034090909090909 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.5454545455e-03 -0.0000000000e+00 -3.4090909091e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=2.571421e+02 pxpb=0.000000e+00 pypb=3.849591e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 193251 need remove atom 193257 need remove atom 193269 need remove atom 193272 need remove atom 193283 need remove atom 193286 need remove atom 193383 need remove atom 193389 need remove atom 193401 need remove atom 193404 need remove atom 193415 need remove atom 193418 need remove atom 193515 need remove atom 193521 need remove atom 193533 need remove atom 193536 need remove atom 193547 need remove atom 193550 need remove atom 193647 need remove atom 193653 need remove atom 193665 need remove atom 193668 need remove atom 193679 need remove atom 193682 need remove atom 193779 need remove atom 193785 need remove atom 193797 need remove atom 193800 need remove atom 193811 need remove atom 193814 need remove atom 193911 need remove atom 193917 need remove atom 193929 need remove atom 193932 need remove atom 193943 need remove atom 193946 need remove atom 194043 need remove atom 194049 need remove atom 194061 need remove atom 194064 need remove atom 194075 need remove atom 194078 need remove atom 194175 need remove atom 194181 need remove atom 194193 need remove atom 194196 need remove atom 194207 need remove atom 194210 need remove atom 194307 need remove atom 194313 need remove atom 194325 need remove atom 194328 need remove atom 194339 need remove atom 194342 need remove atom 194439 need remove atom 194445 need remove atom 194457 need remove atom 194460 need remove atom 194471 need remove atom 194474 need remove atom 194571 need remove atom 194577 need remove atom 194589 need remove atom 194592 need remove atom 194603 need remove atom 194606 need remove atom 194703 need remove atom 194709 need remove atom 194721 need remove atom 194724 need remove atom 194735 need remove atom 194738 need remove atom 194835 need remove atom 194841 need remove atom 194853 need remove atom 194856 need remove atom 194867 need remove atom 194870 need remove atom 194967 need remove atom 194973 need remove atom 194985 need remove atom 194988 need remove atom 194999 need remove atom 195002 need remove atom 195099 need remove atom 195105 need remove atom 195117 need remove atom 195120 need remove atom 195131 need remove atom 195134 need remove atom 195231 need remove atom 195237 need remove atom 195249 need remove atom 195252 need remove atom 195263 need remove atom 195266 need remove atom 195363 need remove atom 195369 need remove atom 195381 need remove atom 195384 need remove atom 195395 need remove atom 195398 need remove atom 195495 need remove atom 195501 need remove atom 195513 need remove atom 195516 need remove atom 195527 need remove atom 195530 need remove atom 195627 need remove atom 195633 need remove atom 195645 need remove atom 195648 need remove atom 195659 need remove atom 195662 need remove atom 195759 need remove atom 195765 need remove atom 195777 need remove atom 195780 need remove atom 195791 need remove atom 195794 need remove atom 195891 need remove atom 195897 need remove atom 195909 need remove atom 195912 need remove atom 195923 need remove atom 195926 need remove atom 196023 need remove atom 196029 need remove atom 196041 need remove atom 196044 need remove atom 196055 need remove atom 196058 need remove atom 196155 need remove atom 196161 need remove atom 196173 need remove atom 196176 need remove atom 196187 need remove atom 196190 need remove atom 196287 need remove atom 196293 need remove atom 196305 need remove atom 196308 need remove atom 196319 need remove atom 196322 need remove atom 196419 need remove atom 196425 need remove atom 196437 need remove atom 196440 need remove atom 196451 need remove atom 196454 need remove atom 196551 need remove atom 196557 need remove atom 196569 need remove atom 196572 need remove atom 196583 need remove atom 196586 need remove atom 196683 need remove atom 196689 need remove atom 196701 need remove atom 196704 need remove atom 196715 need remove atom 196718 need remove atom 196815 need remove atom 196821 need remove atom 196833 need remove atom 196836 need remove atom 196847 need remove atom 196850 need remove atom 196947 need remove atom 196953 need remove atom 196965 need remove atom 196968 need remove atom 196979 need remove atom 196982 need remove atom 197079 need remove atom 197085 need remove atom 197097 need remove atom 197100 need remove atom 197111 need remove atom 197114 need remove atom 197211 need remove atom 197217 need remove atom 197229 need remove atom 197232 need remove atom 197243 need remove atom 197246 need remove atom 197343 need remove atom 197349 need remove atom 197361 need remove atom 197364 need remove atom 197375 need remove atom 197378 need remove atom 197475 need remove atom 197481 need remove atom 197493 need remove atom 197496 need remove atom 197507 need remove atom 197510 need remove atom 197607 need remove atom 197613 need remove atom 197625 need remove atom 197628 need remove atom 197639 need remove atom 197642 need remove atom 197739 need remove atom 197745 need remove atom 197757 need remove atom 197760 need remove atom 197771 need remove atom 197774 need remove atom 197871 need remove atom 197877 need remove atom 197889 need remove atom 197892 need remove atom 197903 need remove atom 197906 need remove atom 198003 need remove atom 198009 need remove atom 198021 need remove atom 198024 need remove atom 198035 need remove atom 198038 need remove atom 198135 need remove atom 198141 need remove atom 198153 need remove atom 198156 need remove atom 198167 need remove atom 198170 need remove atom 198267 need remove atom 198273 need remove atom 198285 need remove atom 198288 need remove atom 198299 need remove atom 198302 need remove atom 198399 need remove atom 198405 need remove atom 198417 need remove atom 198420 need remove atom 198431 need remove atom 198434 need remove atom 198531 need remove atom 198537 need remove atom 198549 need remove atom 198552 need remove atom 198563 need remove atom 198566 need remove atom 198663 need remove atom 198669 need remove atom 198681 need remove atom 198684 need remove atom 198695 need remove atom 198698 need remove atom 198795 need remove atom 198801 need remove atom 198813 need remove atom 198816 need remove atom 198827 need remove atom 198830 need remove atom 198927 need remove atom 198933 need remove atom 198945 need remove atom 198948 need remove atom 198959 need remove atom 198962 need remove atom 199059 need remove atom 199065 need remove atom 199077 need remove atom 199080 need remove atom 199091 need remove atom 199094 need remove atom 199191 need remove atom 199197 need remove atom 199209 need remove atom 199212 need remove atom 199223 need remove atom 199226 need remove atom 199323 need remove atom 199329 need remove atom 199341 need remove atom 199344 need remove atom 199355 need remove atom 199358 need remove atom 199455 need remove atom 199461 need remove atom 199473 need remove atom 199476 need remove atom 199487 need remove atom 199490 need remove atom 199587 need remove atom 199593 need remove atom 199605 need remove atom 199608 need remove atom 199619 need remove atom 199622 need remove atom 199719 need remove atom 199725 need remove atom 199737 need remove atom 199740 need remove atom 199751 need remove atom 199754 need remove atom 199851 need remove atom 199857 need remove atom 199869 need remove atom 199872 need remove atom 199883 need remove atom 199886 need remove atom 199983 need remove atom 199989 need remove atom 200001 need remove atom 200004 need remove atom 200015 need remove atom 200018 need remove atom 200115 need remove atom 200121 need remove atom 200133 need remove atom 200136 need remove atom 200147 need remove atom 200150 need remove atom 200247 need remove atom 200253 need remove atom 200265 need remove atom 200268 need remove atom 200279 need remove atom 200282 need remove atom 200379 need remove atom 200385 need remove atom 200397 need remove atom 200400 need remove atom 200411 need remove atom 200414 need remove atom 200511 need remove atom 200517 need remove atom 200529 need remove atom 200532 need remove atom 200543 need remove atom 200546 need remove atom 200643 need remove atom 200649 need remove atom 200661 need remove atom 200664 need remove atom 200675 need remove atom 200678 need remove atom 200775 need remove atom 200781 need remove atom 200793 need remove atom 200796 need remove atom 200807 need remove atom 200810 need remove atom 200907 need remove atom 200913 need remove atom 200925 need remove atom 200928 need remove atom 200939 need remove atom 200942 need remove atom 201039 need remove atom 201045 need remove atom 201057 need remove atom 201060 need remove atom 201071 need remove atom 201074 need remove atom 201171 need remove atom 201177 need remove atom 201189 need remove atom 201192 need remove atom 201203 need remove atom 201206 need remove atom 201303 need remove atom 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215858 [I] need removenum=1032 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3671563186e-01 7.4620663641e-02 -3.8447650837e-01 dub= -2.4823451275e-01 7.4622269099e-02 3.9143072578e-01 duc= 2.3671630875e-01 -7.5569126669e-02 -3.8447774331e-01 [I] overall tilt ux= -4.8495014460e-01 1.6054583848e-06 7.7590723415e-01 uy= 6.7689078212e-07 -1.5018979031e-01 -1.2349448519e-06 [I] storedr[0]= -1.4436266164e-02 -4.7960763398e-04 -3.4943440251e-02 [I] originally 454080 atoms [I] insert 0 atoms [I] now 454080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 454080 atoms [I] remove 1032 atoms [I] now 453048 atoms [I] NP=453048 n=453048 [I] ASSIGN finalcnfile = dipole_7.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 19:20:43 2023 CPU time spent: 38.712896 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 19:30:10 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 86 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=567600 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0045454545454545 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.027272727272727 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.5454545455e-03 -0.0000000000e+00 -2.7272727273e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=2.571421e+02 pxpb=0.000000e+00 pypb=3.849591e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 241563 need remove atom 241569 need remove atom 241581 need remove atom 241584 need remove atom 241595 need remove atom 241598 need remove atom 241695 need remove atom 241701 need remove atom 241713 need remove atom 241716 need remove atom 241727 need remove atom 241730 need remove atom 241827 need remove atom 241833 need remove atom 241845 need remove atom 241848 need remove atom 241859 need remove atom 241862 need remove atom 241959 need remove atom 241965 need remove atom 241977 need remove atom 241980 need remove atom 241991 need remove atom 241994 need remove atom 242091 need remove atom 242097 need remove atom 242109 need remove atom 242112 need remove atom 242123 need remove atom 242126 need remove atom 242223 need remove atom 242229 need remove atom 242241 need remove atom 242244 need remove atom 242255 need remove atom 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269697 need remove atom 269700 need remove atom 269711 need remove atom 269714 need remove atom 269811 need remove atom 269817 need remove atom 269829 need remove atom 269832 need remove atom 269843 need remove atom 269846 [I] need removenum=1290 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3671563186e-01 7.4620663641e-02 -3.8447650837e-01 dub= -2.4823451275e-01 7.4622269099e-02 3.9143072578e-01 duc= 2.3671630875e-01 -7.5569126669e-02 -3.8447774331e-01 [I] overall tilt ux= -4.8495014460e-01 1.6054583848e-06 7.7590723415e-01 uy= 6.7689078212e-07 -1.5018979031e-01 -1.2349448529e-06 [I] storedr[0]= -1.4436266164e-02 -4.7960763398e-04 -3.4943440251e-02 [I] originally 567600 atoms [I] insert 0 atoms [I] now 567600 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 567600 atoms [I] remove 1290 atoms [I] now 566310 atoms [I] NP=566310 n=566310 [I] ASSIGN finalcnfile = dipole_8.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 19:31:00 2023 CPU time spent: 48.304832 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 19:43:14 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 95 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=689700 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0041322314049587 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.027272727272727 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.1322314050e-03 -0.0000000000e+00 -2.7272727273e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=2.828563e+02 pxpb=0.000000e+00 pypb=4.252455e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 329394 need remove atom 329409 need remove atom 329425 need remove atom 329428 need remove atom 329441 need remove atom 329444 need remove atom 329526 need remove atom 329541 need remove atom 329557 need remove atom 329560 need remove atom 329573 need remove atom 329576 need remove atom 329658 need remove atom 329673 need remove atom 329689 need remove atom 329692 need remove atom 329705 need remove atom 329708 need remove atom 329790 need remove atom 329805 need remove atom 329821 need remove atom 329824 need remove atom 329837 need remove atom 329840 need remove atom 329922 need remove atom 329937 need remove atom 329953 need remove atom 329956 need remove atom 329969 need remove atom 329972 need remove atom 330054 need remove atom 330069 need remove atom 330085 need remove atom 330088 need remove atom 330101 need remove atom 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remove atom 332873 need remove atom 332876 need remove atom 332958 need remove atom 332973 need remove atom 332989 need remove atom 332992 need remove atom 333005 need remove atom 333008 need remove atom 333090 need remove atom 333105 need remove atom 333121 need remove atom 333124 need remove atom 333137 need remove atom 333140 need remove atom 333222 need remove atom 333237 need remove atom 333253 need remove atom 333256 need remove atom 333269 need remove atom 333272 need remove atom 333354 need remove atom 333369 need remove atom 333385 need remove atom 333388 need remove atom 333401 need remove atom 333404 need remove atom 333486 need remove atom 333501 need remove atom 333517 need remove atom 333520 need remove atom 333533 need remove atom 333536 need remove atom 333618 need remove atom 333633 need remove atom 333649 need remove atom 333652 need remove atom 333665 need remove atom 333668 need remove atom 333750 need remove atom 333765 need remove atom 333781 need remove atom 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remove atom 334708 need remove atom 334721 need remove atom 334724 need remove atom 334806 need remove atom 334821 need remove atom 334837 need remove atom 334840 need remove atom 334853 need remove atom 334856 need remove atom 334938 need remove atom 334953 need remove atom 334969 need remove atom 334972 need remove atom 334985 need remove atom 334988 need remove atom 335070 need remove atom 335085 need remove atom 335101 need remove atom 335104 need remove atom 335117 need remove atom 335120 need remove atom 335202 need remove atom 335217 need remove atom 335233 need remove atom 335236 need remove atom 335249 need remove atom 335252 need remove atom 335334 need remove atom 335349 need remove atom 335365 need remove atom 335368 need remove atom 335381 need remove atom 335384 need remove atom 335466 need remove atom 335481 need remove atom 335497 need remove atom 335500 need remove atom 335513 need remove atom 335516 need remove atom 335598 need remove atom 335613 need remove atom 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remove atom 336553 need remove atom 336556 need remove atom 336569 need remove atom 336572 need remove atom 336654 need remove atom 336669 need remove atom 336685 need remove atom 336688 need remove atom 336701 need remove atom 336704 need remove atom 336786 need remove atom 336801 need remove atom 336817 need remove atom 336820 need remove atom 336833 need remove atom 336836 need remove atom 336918 need remove atom 336933 need remove atom 336949 need remove atom 336952 need remove atom 336965 need remove atom 336968 need remove atom 337050 need remove atom 337065 need remove atom 337081 need remove atom 337084 need remove atom 337097 need remove atom 337100 need remove atom 337182 need remove atom 337197 need remove atom 337213 need remove atom 337216 need remove atom 337229 need remove atom 337232 need remove atom 337314 need remove atom 337329 need remove atom 337345 need remove atom 337348 need remove atom 337361 need remove atom 337364 need remove atom 337446 need remove atom 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remove atom 338385 need remove atom 338401 need remove atom 338404 need remove atom 338417 need remove atom 338420 need remove atom 338502 need remove atom 338517 need remove atom 338533 need remove atom 338536 need remove atom 338549 need remove atom 338552 need remove atom 338634 need remove atom 338649 need remove atom 338665 need remove atom 338668 need remove atom 338681 need remove atom 338684 need remove atom 338766 need remove atom 338781 need remove atom 338797 need remove atom 338800 need remove atom 338813 need remove atom 338816 need remove atom 338898 need remove atom 338913 need remove atom 338929 need remove atom 338932 need remove atom 338945 need remove atom 338948 need remove atom 339030 need remove atom 339045 need remove atom 339061 need remove atom 339064 need remove atom 339077 need remove atom 339080 need remove atom 339162 need remove atom 339177 need remove atom 339193 need remove atom 339196 need remove atom 339209 need remove atom 339212 need remove atom 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remove atom 345664 need remove atom 345677 need remove atom 345680 need remove atom 345762 need remove atom 345777 need remove atom 345793 need remove atom 345796 need remove atom 345809 need remove atom 345812 need remove atom 345894 need remove atom 345909 need remove atom 345925 need remove atom 345928 need remove atom 345941 need remove atom 345944 need remove atom 346026 need remove atom 346041 need remove atom 346057 need remove atom 346060 need remove atom 346073 need remove atom 346076 need remove atom 346158 need remove atom 346173 need remove atom 346189 need remove atom 346192 need remove atom 346205 need remove atom 346208 need remove atom 346290 need remove atom 346305 need remove atom 346321 need remove atom 346324 need remove atom 346337 need remove atom 346340 need remove atom 346422 need remove atom 346437 need remove atom 346453 need remove atom 346456 need remove atom 346469 need remove atom 346472 need remove atom 346554 need remove atom 346569 need remove atom 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remove atom 347509 need remove atom 347512 need remove atom 347525 need remove atom 347528 need remove atom 347610 need remove atom 347625 need remove atom 347641 need remove atom 347644 need remove atom 347657 need remove atom 347660 need remove atom 347742 need remove atom 347757 need remove atom 347773 need remove atom 347776 need remove atom 347789 need remove atom 347792 need remove atom 347874 need remove atom 347889 need remove atom 347905 need remove atom 347908 need remove atom 347921 need remove atom 347924 need remove atom 348006 need remove atom 348021 need remove atom 348037 need remove atom 348040 need remove atom 348053 need remove atom 348056 need remove atom 348138 need remove atom 348153 need remove atom 348169 need remove atom 348172 need remove atom 348185 need remove atom 348188 need remove atom 348270 need remove atom 348285 need remove atom 348301 need remove atom 348304 need remove atom 348317 need remove atom 348320 need remove atom 348402 need remove atom 348417 need remove atom 348433 need remove atom 348436 need remove atom 348449 need remove atom 348452 need remove atom 348534 need remove atom 348549 need remove atom 348565 need remove atom 348568 need remove atom 348581 need remove atom 348584 need remove atom 348666 need remove atom 348681 need remove atom 348697 need remove atom 348700 need remove atom 348713 need remove atom 348716 need remove atom 348798 need remove atom 348813 need remove atom 348829 need remove atom 348832 need remove atom 348845 need remove atom 348848 need remove atom 348930 need remove atom 348945 need remove atom 348961 need remove atom 348964 need remove atom 348977 need remove atom 348980 need remove atom 349062 need remove atom 349077 need remove atom 349093 need remove atom 349096 need remove atom 349109 need remove atom 349112 need remove atom 349194 need remove atom 349209 need remove atom 349225 need remove atom 349228 need remove atom 349241 need remove atom 349244 need remove atom 349326 need remove atom 349341 need remove atom 349357 need remove atom 349360 need remove atom 349373 need remove atom 349376 need remove atom 349458 need remove atom 349473 need remove atom 349489 need remove atom 349492 need remove atom 349505 need remove atom 349508 need remove atom 349590 need remove atom 349605 need remove atom 349621 need remove atom 349624 need remove atom 349637 need remove atom 349640 need remove atom 349722 need remove atom 349737 need remove atom 349753 need remove atom 349756 need remove atom 349769 need remove atom 349772 need remove atom 349854 need remove atom 349869 need remove atom 349885 need remove atom 349888 need remove atom 349901 need remove atom 349904 need remove atom 349986 need remove atom 350001 need remove atom 350017 need remove atom 350020 need remove atom 350033 need remove atom 350036 need remove atom 350118 need remove atom 350133 need remove atom 350149 need remove atom 350152 need remove atom 350165 need remove atom 350168 need remove atom 350250 need remove atom 350265 need remove atom 350281 need remove atom 350284 need remove atom 350297 need remove atom 350300 need remove atom 350382 need remove atom 350397 need remove atom 350413 need remove atom 350416 need remove atom 350429 need remove atom 350432 need remove atom 350514 need remove atom 350529 need remove atom 350545 need remove atom 350548 need remove atom 350561 need remove atom 350564 need remove atom 350646 need remove atom 350661 need remove atom 350677 need remove atom 350680 need remove atom 350693 need remove atom 350696 need remove atom 350778 need remove atom 350793 need remove atom 350809 need remove atom 350812 need remove atom 350825 need remove atom 350828 need remove atom 350910 need remove atom 350925 need remove atom 350941 need remove atom 350944 need remove atom 350957 need remove atom 350960 need remove atom 351042 need remove atom 351057 need remove atom 351073 need remove atom 351076 need remove atom 351089 need remove atom 351092 need remove atom 351174 need remove atom 351189 need remove atom 351205 need remove atom 351208 need remove atom 351221 need remove atom 351224 need remove atom 351306 need remove atom 351321 need remove atom 351337 need remove atom 351340 need remove atom 351353 need remove atom 351356 need remove atom 351438 need remove atom 351453 need remove atom 351469 need remove atom 351472 need remove atom 351485 need remove atom 351488 need remove atom 351570 need remove atom 351585 need remove atom 351601 need remove atom 351604 need remove atom 351617 need remove atom 351620 need remove atom 351702 need remove atom 351717 need remove atom 351733 need remove atom 351736 need remove atom 351749 need remove atom 351752 need remove atom 351834 need remove atom 351849 need remove atom 351865 need remove atom 351868 need remove atom 351881 need remove atom 351884 need remove atom 351966 need remove atom 351981 need remove atom 351997 need remove atom 352000 need remove atom 352013 need remove atom 352016 need remove atom 352098 need remove atom 352113 need remove atom 352129 need remove atom 352132 need remove atom 352145 need remove atom 352148 need remove atom 352230 need remove atom 352245 need remove atom 352261 need remove atom 352264 need remove atom 352277 need remove atom 352280 need remove atom 352362 need remove atom 352377 need remove atom 352393 need remove atom 352396 need remove atom 352409 need remove atom 352412 need remove atom 352494 need remove atom 352509 need remove atom 352525 need remove atom 352528 need remove atom 352541 need remove atom 352544 need remove atom 352626 need remove atom 352641 need remove atom 352657 need remove atom 352660 need remove atom 352673 need remove atom 352676 need remove atom 352758 need remove atom 352773 need remove atom 352789 need remove atom 352792 need remove atom 352805 need remove atom 352808 need remove atom 352890 need remove atom 352905 need remove atom 352921 need remove atom 352924 need remove atom 352937 need remove atom 352940 need remove atom 353022 need remove atom 353037 need remove atom 353053 need remove atom 353056 need remove atom 353069 need remove atom 353072 need remove atom 353154 need remove atom 353169 need remove atom 353185 need remove atom 353188 need remove atom 353201 need remove atom 353204 need remove atom 353286 need remove atom 353301 need remove atom 353317 need remove atom 353320 need remove atom 353333 need remove atom 353336 need remove atom 353418 need remove atom 353433 need remove atom 353449 need remove atom 353452 need remove atom 353465 need remove atom 353468 need remove atom 353550 need remove atom 353565 need remove atom 353581 need remove atom 353584 need remove atom 353597 need remove atom 353600 need remove atom 353682 need remove atom 353697 need remove atom 353713 need remove atom 353716 need remove atom 353729 need remove atom 353732 need remove atom 353814 need remove atom 353829 need remove atom 353845 need remove atom 353848 need remove atom 353861 need remove atom 353864 need remove atom 353946 need remove atom 353961 need remove atom 353977 need remove atom 353980 need remove atom 353993 need remove atom 353996 need remove atom 354078 need remove atom 354093 need remove atom 354109 need remove atom 354112 need remove atom 354125 need remove atom 354128 need remove atom 354210 need remove atom 354225 need remove atom 354241 need remove atom 354244 need remove atom 354257 need remove atom 354260 need remove atom 354342 need remove atom 354357 need remove atom 354373 need remove atom 354376 need remove atom 354389 need remove atom 354392 need remove atom 354474 need remove atom 354489 need remove atom 354505 need remove atom 354508 need remove atom 354521 need remove atom 354524 need remove atom 354606 need remove atom 354621 need remove atom 354637 need remove atom 354640 need remove atom 354653 need remove atom 354656 need remove atom 354738 need remove atom 354753 need remove atom 354769 need remove atom 354772 need remove atom 354785 need remove atom 354788 need remove atom 354870 need remove atom 354885 need remove atom 354901 need remove atom 354904 need remove atom 354917 need remove atom 354920 need remove atom 355002 need remove atom 355017 need remove atom 355033 need remove atom 355036 need remove atom 355049 need remove atom 355052 need remove atom 355134 need remove atom 355149 need remove atom 355165 need remove atom 355168 need remove atom 355181 need remove atom 355184 need remove atom 355266 need remove atom 355281 need remove atom 355297 need remove atom 355300 need remove atom 355313 need remove atom 355316 need remove atom 355398 need remove atom 355413 need remove atom 355429 need remove atom 355432 need remove atom 355445 need remove atom 355448 need remove atom 355530 need remove atom 355545 need remove atom 355561 need remove atom 355564 need remove atom 355577 need remove atom 355580 need remove atom 355662 need remove atom 355677 need remove atom 355693 need remove atom 355696 need remove atom 355709 need remove atom 355712 need remove atom 355794 need remove atom 355809 need remove atom 355825 need remove atom 355828 need remove atom 355841 need remove atom 355844 need remove atom 355926 need remove atom 355941 need remove atom 355957 need remove atom 355960 need remove atom 355973 need remove atom 355976 need remove atom 356058 need remove atom 356073 need remove atom 356089 need remove atom 356092 need remove atom 356105 need remove atom 356108 need remove atom 356190 need remove atom 356205 need remove atom 356221 need remove atom 356224 need remove atom 356237 need remove atom 356240 need remove atom 356322 need remove atom 356337 need remove atom 356353 need remove atom 356356 need remove atom 356369 need remove atom 356372 need remove atom 356454 need remove atom 356469 need remove atom 356485 need remove atom 356488 need remove atom 356501 need remove atom 356504 need remove atom 356586 need remove atom 356601 need remove atom 356617 need remove atom 356620 need remove atom 356633 need remove atom 356636 need remove atom 356718 need remove atom 356733 need remove atom 356749 need remove atom 356752 need remove atom 356765 need remove atom 356768 need remove atom 356850 need remove atom 356865 need remove atom 356881 need remove atom 356884 need remove atom 356897 need remove atom 356900 need remove atom 356982 need remove atom 356997 need remove atom 357013 need remove atom 357016 need remove atom 357029 need remove atom 357032 need remove atom 357114 need remove atom 357129 need remove atom 357145 need remove atom 357148 need remove atom 357161 need remove atom 357164 need remove atom 357246 need remove atom 357261 need remove atom 357277 need remove atom 357280 need remove atom 357293 need remove atom 357296 need remove atom 357378 need remove atom 357393 need remove atom 357409 need remove atom 357412 need remove atom 357425 need remove atom 357428 need remove atom 357510 need remove atom 357525 need remove atom 357541 need remove atom 357544 need remove atom 357557 need remove atom 357560 need remove atom 357642 need remove atom 357657 need remove atom 357673 need remove atom 357676 need remove atom 357689 need remove atom 357692 need remove atom 357774 need remove atom 357789 need remove atom 357805 need remove atom 357808 need remove atom 357821 need remove atom 357824 need remove atom 357906 need remove atom 357921 need remove atom 357937 need remove atom 357940 need remove atom 357953 need remove atom 357956 need remove atom 358038 need remove atom 358053 need remove atom 358069 need remove atom 358072 need remove atom 358085 need remove atom 358088 need remove atom 358170 need remove atom 358185 need remove atom 358201 need remove atom 358204 need remove atom 358217 need remove atom 358220 need remove atom 358302 need remove atom 358317 need remove atom 358333 need remove atom 358336 need remove atom 358349 need remove atom 358352 need remove atom 358434 need remove atom 358449 need remove atom 358465 need remove atom 358468 need remove atom 358481 need remove atom 358484 need remove atom 358566 need remove atom 358581 need remove atom 358597 need remove atom 358600 need remove atom 358613 need remove atom 358616 need remove atom 358698 need remove atom 358713 need remove atom 358729 need remove atom 358732 need remove atom 358745 need remove atom 358748 need remove atom 358830 need remove atom 358845 need remove atom 358861 need remove atom 358864 need remove atom 358877 need remove atom 358880 need remove atom 358962 need remove atom 358977 need remove atom 358993 need remove atom 358996 need remove atom 359009 need remove atom 359012 need remove atom 359094 need remove atom 359109 need remove atom 359125 need remove atom 359128 need remove atom 359141 need remove atom 359144 need remove atom 359226 need remove atom 359241 need remove atom 359257 need remove atom 359260 need remove atom 359273 need remove atom 359276 need remove atom 359358 need remove atom 359373 need remove atom 359389 need remove atom 359392 need remove atom 359405 need remove atom 359408 need remove atom 359490 need remove atom 359505 need remove atom 359521 need remove atom 359524 need remove atom 359537 need remove atom 359540 need remove atom 359622 need remove atom 359637 need remove atom 359653 need remove atom 359656 need remove atom 359669 need remove atom 359672 need remove atom 359754 need remove atom 359769 need remove atom 359785 need remove atom 359788 need remove atom 359801 need remove atom 359804 need remove atom 359886 need remove atom 359901 need remove atom 359917 need remove atom 359920 need remove atom 359933 need remove atom 359936 need remove atom 360018 need remove atom 360033 need remove atom 360049 need remove atom 360052 need remove atom 360065 need remove atom 360068 need remove atom 360150 need remove atom 360165 need remove atom 360181 need remove atom 360184 need remove atom 360197 need remove atom 360200 need remove atom 360282 need remove atom 360297 need remove atom 360313 need remove atom 360316 need remove atom 360329 need remove atom 360332 need remove atom 360414 need remove atom 360445 need remove atom 360448 need remove atom 360546 need remove atom 360577 need remove atom 360580 need remove atom 360678 need remove atom 360709 need remove atom 360712 need remove atom 360810 need remove atom 360841 need remove atom 360844 need remove atom 360942 need remove atom 360973 need remove atom 360976 [I] need removenum=1425 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3696870474e-01 7.4534970870e-02 -3.8519294281e-01 dub= -2.4851464137e-01 7.4536606970e-02 3.9225352299e-01 duc= 2.3696937939e-01 -7.5489677788e-02 -3.8519417896e-01 [I] overall tilt ux= -4.8548334612e-01 1.6360992036e-06 7.7744646580e-01 uy= 6.7465068973e-07 -1.5002464866e-01 -1.2361511281e-06 [I] storedr[0]= -1.3727686980e-02 -4.8231299954e-04 -3.1418564491e-02 [I] originally 689700 atoms [I] insert 0 atoms [I] now 689700 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 689700 atoms [I] remove 1425 atoms [I] now 688275 atoms [I] NP=688275 n=688275 [I] ASSIGN finalcnfile = dipole_8.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 19:44:16 2023 CPU time spent: 58.913990 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 20:00:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 103 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=815760 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0037878787878788 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.027272727272727 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.7878787879e-03 -0.0000000000e+00 -2.7272727273e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=3.085705e+02 pxpb=0.000000e+00 pypb=4.610557e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 357063 need remove atom 357070 need remove atom 357081 need remove atom 357095 need remove atom 357098 need remove atom 357111 need remove atom 357195 need remove atom 357202 need remove atom 357213 need remove atom 357227 need remove atom 357230 need remove atom 357243 need remove atom 357327 need remove atom 357334 need remove atom 357345 need remove atom 357359 need remove atom 357362 need remove atom 357375 need remove atom 357459 need remove atom 357466 need remove atom 357477 need remove atom 357491 need remove atom 357494 need remove atom 357507 need remove atom 357591 need remove atom 357598 need remove atom 357609 need remove atom 357623 need remove atom 357626 need remove atom 357639 need remove atom 357723 need remove atom 357730 need remove atom 357741 need remove atom 357755 need remove atom 357758 need remove atom 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388875 need remove atom 388882 need remove atom 388893 need remove atom 388907 need remove atom 388910 need remove atom 388923 need remove atom 389007 need remove atom 389014 need remove atom 389025 need remove atom 389039 need remove atom 389042 need remove atom 389055 need remove atom 389139 need remove atom 389146 need remove atom 389157 need remove atom 389171 need remove atom 389174 need remove atom 389187 need remove atom 389271 need remove atom 389278 need remove atom 389289 need remove atom 389303 need remove atom 389306 need remove atom 389319 need remove atom 389403 need remove atom 389410 need remove atom 389421 need remove atom 389435 need remove atom 389438 need remove atom 389451 need remove atom 389535 need remove atom 389542 need remove atom 389553 need remove atom 389567 need remove atom 389570 need remove atom 389583 need remove atom 389667 need remove atom 389674 need remove atom 389685 need remove atom 389699 need remove atom 389702 need remove atom 389715 need remove atom 389799 need remove atom 389806 need remove atom 389817 need remove atom 389831 need remove atom 389834 need remove atom 389847 need remove atom 389931 need remove atom 389938 need remove atom 389949 need remove atom 389963 need remove atom 389966 need remove atom 389979 need remove atom 390063 need remove atom 390070 need remove atom 390081 need remove atom 390095 need remove atom 390098 need remove atom 390111 need remove atom 390195 need remove atom 390202 need remove atom 390213 need remove atom 390227 need remove atom 390230 need remove atom 390243 need remove atom 390327 need remove atom 390334 need remove atom 390345 need remove atom 390359 need remove atom 390362 need remove atom 390375 need remove atom 390459 need remove atom 390466 need remove atom 390477 need remove atom 390491 need remove atom 390494 need remove atom 390507 need remove atom 390591 need remove atom 390598 need remove atom 390609 need remove atom 390623 need remove atom 390626 need remove atom 390639 need remove atom 390730 need remove atom 390755 need remove atom 390758 need remove atom 390862 need remove atom 390887 need remove atom 390890 need remove atom 390994 need remove atom 391019 need remove atom 391022 need remove atom 391126 need remove atom 391151 need remove atom 391154 need remove atom 391258 need remove atom 391283 need remove atom 391286 [I] need removenum=1545 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3659891451e-01 7.4660048971e-02 -3.8414676321e-01 dub= -2.4810519718e-01 7.4661640215e-02 3.9105198098e-01 duc= 2.3659959242e-01 -7.5605640275e-02 -3.8414799759e-01 [I] overall tilt ux= -4.8470411169e-01 1.5912435392e-06 7.7519874419e-01 uy= 6.7791521302e-07 -1.5026568925e-01 -1.2343780830e-06 [I] storedr[0]= -1.2964611989e-02 -4.7764873499e-04 -2.9246673723e-02 [I] originally 815760 atoms [I] insert 0 atoms [I] now 815760 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 815760 atoms [I] remove 1545 atoms [I] now 814215 atoms [I] NP=814215 n=814215 [I] ASSIGN finalcnfile = dipole_9.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_9.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_9.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 20:01:29 2023 CPU time spent: 70.141652 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 20:09:17 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 112 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=1153152 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0034965034965035 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.022727272727273 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27798232326863 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.4965034965e-03 -0.0000000000e+00 -2.2727272727e-02 b= 1.1688275517e+00 0.0000000000e+00 -2.4794576634e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1688275516582 by=0 pxpa=3.342847e+02 pxpb=0.000000e+00 pypb=5.013421e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 554467 need remove atom 554470 need remove atom 554501 need remove atom 554599 need remove atom 554602 need remove atom 554633 need remove atom 554731 need remove atom 554734 need remove atom 554765 need remove atom 554863 need remove atom 554866 need remove atom 554897 need remove atom 554995 need remove atom 554998 need remove atom 555029 need remove atom 555127 need remove atom 555130 need remove atom 555161 need remove atom 555246 need remove atom 555259 need remove atom 555262 need remove atom 555278 need remove atom 555293 need remove atom 555308 need remove atom 555378 need remove atom 555391 need remove atom 555394 need remove atom 555410 need remove atom 555425 need remove atom 555440 need remove atom 555510 need remove atom 555523 need remove atom 555526 need remove atom 555542 need remove atom 555557 need remove atom 555572 need remove atom 555642 need remove atom 555655 need remove atom 555658 need remove atom 555674 need remove atom 555689 need remove atom 555704 need remove atom 555774 need remove atom 555787 need remove atom 555790 need remove atom 555806 need remove atom 555821 need remove atom 555836 need remove atom 555906 need remove atom 555919 need remove atom 555922 need remove atom 555938 need remove atom 555953 need remove atom 555968 need remove atom 556038 need remove atom 556051 need remove atom 556054 need remove atom 556070 need remove atom 556085 need remove atom 556100 need remove atom 556170 need remove atom 556183 need remove atom 556186 need remove atom 556202 need remove atom 556217 need remove atom 556232 need remove atom 556302 need remove atom 556315 need remove atom 556318 need remove atom 556334 need remove atom 556349 need remove atom 556364 need remove atom 556434 need remove atom 556447 need remove atom 556450 need remove atom 556466 need remove atom 556481 need remove atom 556496 need remove atom 556566 need remove atom 556579 need remove atom 556582 need remove atom 556598 need remove atom 556613 need remove atom 556628 need remove atom 556698 need remove atom 556711 need remove atom 556714 need remove atom 556730 need remove atom 556745 need remove atom 556760 need remove atom 556830 need remove atom 556843 need remove atom 556846 need remove atom 556862 need remove atom 556877 need remove atom 556892 need remove atom 556962 need remove atom 556975 need remove atom 556978 need remove atom 556994 need remove atom 557009 need remove atom 557024 need remove atom 557094 need remove atom 557107 need remove atom 557110 need remove atom 557126 need remove atom 557141 need remove atom 557156 need remove atom 557226 need remove atom 557239 need remove atom 557242 need remove atom 557258 need remove atom 557273 need remove atom 557288 need remove atom 557358 need remove atom 557371 need remove atom 557374 need remove atom 557390 need remove atom 557405 need remove atom 557420 need remove atom 557490 need remove atom 557503 need remove atom 557506 need remove atom 557522 need remove atom 557537 need remove atom 557552 need remove atom 557622 need remove atom 557635 need remove atom 557638 need remove atom 557654 need remove atom 557669 need remove atom 557684 need remove atom 557754 need remove atom 557767 need remove atom 557770 need remove atom 557786 need remove atom 557801 need remove atom 557816 need remove atom 557886 need remove atom 557899 need remove atom 557902 need remove atom 557918 need remove atom 557933 need remove atom 557948 need remove atom 558018 need remove atom 558031 need remove atom 558034 need remove atom 558050 need remove atom 558065 need remove atom 558080 need remove atom 558150 need remove atom 558163 need remove atom 558166 need remove atom 558182 need remove atom 558197 need remove atom 558212 need remove atom 558282 need remove atom 558295 need remove atom 558298 need remove atom 558314 need remove atom 558329 need remove atom 558344 need remove atom 558414 need remove atom 558427 need remove atom 558430 need remove atom 558446 need remove atom 558461 need remove atom 558476 need remove atom 558546 need remove atom 558559 need remove atom 558562 need remove atom 558578 need remove atom 558593 need remove atom 558608 need remove atom 558678 need remove atom 558691 need remove atom 558694 need remove atom 558710 need remove atom 558725 need remove atom 558740 need remove atom 558810 need remove atom 558823 need remove atom 558826 need remove atom 558842 need remove atom 558857 need remove atom 558872 need remove atom 558942 need remove atom 558955 need remove atom 558958 need remove atom 558974 need remove atom 558989 need remove atom 559004 need remove atom 559074 need remove atom 559087 need remove atom 559090 need remove atom 559106 need remove atom 559121 need remove atom 559136 need remove atom 559206 need remove atom 559219 need remove atom 559222 need remove atom 559238 need remove atom 559253 need remove atom 559268 need remove atom 559338 need remove atom 559351 need remove atom 559354 need remove atom 559370 need remove atom 559385 need remove atom 559400 need remove atom 559470 need remove atom 559483 need remove atom 559486 need remove atom 559502 need remove atom 559517 need remove atom 559532 need remove atom 559602 need remove atom 559615 need remove atom 559618 need remove atom 559634 need remove atom 559649 need remove atom 559664 need remove atom 559734 need remove atom 559747 need remove atom 559750 need remove atom 559766 need remove atom 559781 need remove atom 559796 need remove atom 559866 need remove atom 559879 need remove atom 559882 need remove atom 559898 need remove atom 559913 need remove atom 559928 need remove atom 559998 need remove atom 560011 need remove atom 560014 need remove atom 560030 need remove atom 560045 need remove atom 560060 need remove atom 560130 need remove atom 560143 need remove atom 560146 need remove atom 560162 need remove atom 560177 need remove atom 560192 need remove atom 560262 need remove atom 560275 need remove atom 560278 need remove atom 560294 need remove atom 560309 need remove atom 560324 need remove atom 560394 need remove atom 560407 need remove atom 560410 need remove atom 560426 need remove atom 560441 need remove atom 560456 need remove atom 560526 need remove atom 560539 need remove atom 560542 need remove atom 560558 need remove atom 560573 need remove atom 560588 need remove atom 560658 need remove atom 560671 need remove atom 560674 need remove atom 560690 need remove atom 560705 need remove atom 560720 need remove atom 560790 need remove atom 560803 need remove atom 560806 need remove atom 560822 need remove atom 560837 need remove atom 560852 need remove atom 560922 need remove atom 560935 need remove atom 560938 need remove atom 560954 need remove atom 560969 need remove atom 560984 need remove atom 561054 need remove atom 561067 need remove atom 561070 need remove atom 561086 need remove atom 561101 need remove atom 561116 need remove atom 561186 need remove atom 561199 need remove atom 561202 need remove atom 561218 need remove atom 561233 need remove atom 561248 need remove atom 561318 need remove atom 561331 need remove atom 561334 need remove atom 561350 need remove atom 561365 need remove atom 561380 need remove atom 561450 need remove atom 561463 need remove atom 561466 need remove atom 561482 need remove atom 561497 need remove atom 561512 need remove atom 561582 need remove atom 561595 need remove atom 561598 need remove atom 561614 need remove atom 561629 need remove atom 561644 need remove atom 561714 need remove atom 561727 need remove atom 561730 need remove atom 561746 need remove atom 561761 need remove atom 561776 need remove atom 561846 need remove atom 561859 need remove atom 561862 need remove atom 561878 need remove atom 561893 need remove atom 561908 need remove atom 561978 need remove atom 561991 need remove atom 561994 need remove atom 562010 need remove atom 562025 need remove atom 562040 need remove atom 562110 need remove atom 562123 need remove atom 562126 need remove atom 562142 need remove atom 562157 need remove atom 562172 need remove atom 562242 need remove atom 562255 need remove atom 562258 need remove atom 562274 need remove atom 562289 need remove atom 562304 need remove atom 562374 need remove atom 562387 need remove atom 562390 need remove atom 562406 need remove atom 562421 need remove atom 562436 need remove atom 562506 need remove atom 562519 need remove atom 562522 need remove atom 562538 need remove atom 562553 need remove atom 562568 need remove atom 562638 need remove atom 562651 need remove atom 562654 need remove atom 562670 need remove atom 562685 need remove atom 562700 need remove atom 562770 need remove atom 562783 need remove atom 562786 need remove atom 562802 need remove atom 562817 need remove atom 562832 need remove atom 562902 need remove atom 562915 need remove atom 562918 need remove atom 562934 need remove atom 562949 need remove atom 562964 need remove atom 563034 need remove atom 563047 need remove atom 563050 need remove atom 563066 need remove atom 563081 need remove atom 563096 need remove atom 563166 need remove atom 563179 need remove atom 563182 need remove atom 563198 need remove atom 563213 need remove atom 563228 need remove atom 563298 need remove atom 563311 need remove atom 563314 need remove atom 563330 need remove atom 563345 need remove atom 563360 need remove atom 563430 need remove atom 563443 need remove atom 563446 need remove atom 563462 need remove atom 563477 need remove atom 563492 need remove atom 563562 need remove atom 563575 need remove atom 563578 need remove atom 563594 need remove atom 563609 need remove atom 563624 need remove atom 563694 need remove atom 563707 need remove atom 563710 need remove atom 563726 need remove atom 563741 need remove atom 563756 need remove atom 563826 need remove atom 563839 need remove atom 563842 need remove atom 563858 need remove atom 563873 need remove atom 563888 need remove atom 563958 need remove atom 563971 need remove atom 563974 need remove atom 563990 need remove atom 564005 need remove atom 564020 need remove atom 564090 need remove atom 564103 need remove atom 564106 need remove atom 564122 need remove atom 564137 need remove atom 564152 need remove atom 564222 need remove atom 564235 need remove atom 564238 need remove atom 564254 need remove atom 564269 need remove atom 564284 need remove atom 564354 need remove atom 564367 need remove atom 564370 need remove atom 564386 need remove atom 564401 need remove atom 564416 need remove atom 564486 need remove atom 564499 need remove atom 564502 need remove atom 564518 need remove atom 564533 need remove atom 564548 need remove atom 564618 need remove atom 564631 need remove atom 564634 need remove atom 564650 need remove atom 564665 need remove atom 564680 need remove atom 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595783 need remove atom 595786 need remove atom 595802 need remove atom 595817 need remove atom 595832 need remove atom 595902 need remove atom 595915 need remove atom 595918 need remove atom 595934 need remove atom 595949 need remove atom 595964 need remove atom 596034 need remove atom 596047 need remove atom 596050 need remove atom 596066 need remove atom 596081 need remove atom 596096 need remove atom 596166 need remove atom 596179 need remove atom 596182 need remove atom 596198 need remove atom 596213 need remove atom 596228 need remove atom 596298 need remove atom 596311 need remove atom 596314 need remove atom 596330 need remove atom 596345 need remove atom 596360 need remove atom 596430 need remove atom 596443 need remove atom 596446 need remove atom 596462 need remove atom 596477 need remove atom 596492 need remove atom 596562 need remove atom 596575 need remove atom 596578 need remove atom 596594 need remove atom 596609 need remove atom 596624 need remove atom 596694 need remove atom 596707 need remove atom 596710 need remove atom 596726 need remove atom 596741 need remove atom 596756 need remove atom 596826 need remove atom 596839 need remove atom 596842 need remove atom 596858 need remove atom 596873 need remove atom 596888 need remove atom 596958 need remove atom 596971 need remove atom 596974 need remove atom 596990 need remove atom 597005 need remove atom 597020 need remove atom 597090 need remove atom 597103 need remove atom 597106 need remove atom 597122 need remove atom 597137 need remove atom 597152 need remove atom 597222 need remove atom 597235 need remove atom 597238 need remove atom 597254 need remove atom 597269 need remove atom 597284 need remove atom 597354 need remove atom 597367 need remove atom 597370 need remove atom 597386 need remove atom 597401 need remove atom 597416 need remove atom 597486 need remove atom 597499 need remove atom 597502 need remove atom 597518 need remove atom 597533 need remove atom 597548 need remove atom 597618 need remove atom 597631 need remove atom 597634 need remove atom 597650 need remove atom 597665 need remove atom 597680 need remove atom 597750 need remove atom 597763 need remove atom 597766 need remove atom 597782 need remove atom 597797 need remove atom 597812 need remove atom 597882 need remove atom 597895 need remove atom 597898 need remove atom 597914 need remove atom 597929 need remove atom 597944 need remove atom 598014 need remove atom 598027 need remove atom 598030 need remove atom 598046 need remove atom 598061 need remove atom 598076 need remove atom 598146 need remove atom 598159 need remove atom 598162 need remove atom 598178 need remove atom 598193 need remove atom 598208 need remove atom 598278 need remove atom 598291 need remove atom 598294 need remove atom 598310 need remove atom 598325 need remove atom 598340 need remove atom 598410 need remove atom 598423 need remove atom 598426 need remove atom 598442 need remove atom 598457 need remove atom 598472 need remove atom 598542 need remove atom 598555 need remove atom 598558 need remove atom 598574 need remove atom 598589 need remove atom 598604 need remove atom 598674 need remove atom 598687 need remove atom 598690 need remove atom 598706 need remove atom 598721 need remove atom 598736 need remove atom 598806 need remove atom 598838 need remove atom 598868 need remove atom 598938 need remove atom 598970 need remove atom 599000 need remove atom 599070 need remove atom 599102 need remove atom 599132 need remove atom 599202 need remove atom 599234 need remove atom 599264 need remove atom 599334 need remove atom 599366 need remove atom 599396 need remove atom 599466 need remove atom 599498 need remove atom 599528 [I] need removenum=2016 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3682296524e-01 7.4584368908e-02 -3.8478011781e-01 dub= -2.4835336467e-01 7.4585987392e-02 3.9177942605e-01 duc= 2.3682364119e-01 -7.5535477209e-02 -3.8478135327e-01 [I] overall tilt ux= -4.8517632992e-01 1.6184841308e-06 7.7655954386e-01 uy= 6.7594386477e-07 -1.5011984612e-01 -1.2354602527e-06 [I] storedr[0]= -1.2471360731e-02 -4.8001282069e-04 -2.6619437332e-02 [I] originally 1153152 atoms [I] insert 0 atoms [I] now 1153152 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1153152 atoms [I] remove 2016 atoms [I] now 1151136 atoms [I] NP=1151136 n=1151136 [I] ASSIGN finalcnfile = dipole_10.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_10.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_10.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 20:10:59 2023 CPU time spent: 97.718808 s /usr/local/lib/python3.8/dist-packages/convergence/zero_rc.py:212: RuntimeWarning: invalid value encountered in scalar divide fdb = (self.fd - self.fb) / (self.d - self.b) {"realtime":5473.06,"usertime":24770.83,"systime":108.86,"memmax":862900,"memavg":0}