QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters2' [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 May 31 16:21:01 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 14 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=3192 [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) = 0.043859649122807 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.10526315789474 [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= 4.3859649123e-02 -0.0000000000e+00 -1.0526315789e-01 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=4.139036e+01 pxpb=0.000000e+00 pypb=6.266776e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1380 need remove atom 1394 need remove atom 1397 need remove atom 1399 need remove atom 1409 need remove atom 1411 need remove atom 1413 need remove atom 1416 need remove atom 1427 need remove atom 1429 need remove atom 1456 need remove atom 1470 need remove atom 1473 need remove atom 1475 need remove atom 1485 need remove atom 1487 need remove atom 1489 need remove atom 1492 need remove atom 1503 need remove atom 1505 need remove atom 1532 need remove atom 1546 need remove atom 1549 need remove atom 1551 need remove atom 1561 need remove atom 1563 need remove atom 1565 need remove atom 1568 need remove atom 1579 need remove atom 1581 need remove atom 1608 need remove atom 1622 need remove atom 1625 need remove atom 1627 need remove atom 1637 need remove atom 1639 need remove atom 1641 need remove atom 1644 need remove atom 1655 need remove atom 1657 need remove atom 1684 need remove atom 1698 need remove atom 1701 need remove atom 1703 need remove atom 1713 need remove atom 1715 need remove atom 1717 need remove atom 1720 need remove atom 1731 need remove atom 1733 need remove atom 1760 need remove atom 1774 need remove atom 1777 need remove atom 1779 need remove atom 1789 need remove atom 1791 need remove atom 1793 need remove atom 1796 need remove atom 1807 need remove atom 1809 need remove atom 1836 need remove atom 1850 need remove atom 1853 need remove atom 1855 need remove atom 1865 need remove atom 1867 need remove atom 1869 need remove atom 1872 need remove atom 1883 need remove atom 1885 [I] need removenum=70 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6870330301e-01 1.1554097744e-01 -3.2006620215e-01 dub= -3.8670467075e-01 1.1554359698e-01 3.2606191269e-01 duc= 3.6870434496e-01 -1.1704002240e-01 -3.2006722772e-01 [I] overall tilt ux= -7.5540797376e-01 2.6195356574e-06 6.4612811484e-01 uy= 1.0419489178e-06 -2.3258099984e-01 -1.0255700694e-06 [I] storedr[0]= -4.1760241990e-02 -6.5793072760e-04 -5.2525040161e-02 [I] originally 3192 atoms [I] insert 0 atoms [I] now 3192 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3192 atoms [I] remove 70 atoms [I] now 3122 atoms [I] NP=3122 n=3122 [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 May 31 16:21:01 2023 CPU time spent: 0.266460 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 May 31 16:21:06 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 18 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=5472 [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) = 0.032894736842105 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.10526315789474 [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= 3.2894736842e-02 -0.0000000000e+00 -1.0526315789e-01 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=5.518715e+01 pxpb=0.000000e+00 pypb=8.057284e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1749 need remove atom 1750 need remove atom 1753 need remove atom 1755 need remove atom 1758 need remove atom 1759 need remove atom 1769 need remove atom 1771 need remove atom 1825 need remove atom 1826 need remove atom 1829 need remove atom 1831 need remove atom 1834 need remove atom 1835 need remove atom 1845 need remove atom 1847 need remove atom 1901 need remove atom 1902 need remove atom 1905 need remove atom 1907 need remove atom 1910 need remove atom 1911 need remove atom 1921 need remove atom 1923 need remove atom 1977 need remove atom 1978 need remove atom 1981 need remove atom 1983 need remove atom 1986 need remove atom 1987 need remove atom 1997 need remove atom 1999 need remove atom 2053 need remove atom 2054 need remove atom 2057 need remove atom 2059 need remove atom 2062 need remove atom 2063 need remove atom 2073 need remove atom 2075 need remove atom 2129 need remove atom 2130 need remove atom 2133 need remove atom 2135 need remove atom 2138 need remove atom 2139 need remove atom 2149 need remove atom 2151 need remove atom 2205 need remove atom 2206 need remove atom 2209 need remove atom 2211 need remove atom 2214 need remove atom 2215 need remove atom 2225 need remove atom 2227 need remove atom 2281 need remove atom 2282 need remove atom 2285 need remove atom 2287 need remove atom 2290 need remove atom 2291 need remove atom 2301 need remove atom 2303 need remove atom 2357 need remove atom 2358 need remove atom 2361 need remove atom 2363 need remove atom 2366 need remove atom 2367 need remove atom 2377 need remove atom 2379 need remove atom 3178 need remove atom 3188 need remove atom 3254 need remove atom 3264 need remove atom 3330 need remove atom 3340 need remove atom 3406 need remove atom 3416 need remove atom 3482 need remove atom 3492 need remove atom 3558 need remove atom 3568 need remove atom 3634 need remove atom 3644 need remove atom 3710 need remove atom 3720 need remove atom 3786 need remove atom 3796 [I] need removenum=90 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6528405696e-01 1.1668675854e-01 -3.1493474776e-01 dub= -3.8290958185e-01 1.1668895710e-01 3.2016668949e-01 duc= 3.6528512842e-01 -1.1810213497e-01 -3.1493576417e-01 [I] overall tilt ux= -7.4819363882e-01 2.1985535524e-06 6.3510143725e-01 uy= 1.0714513244e-06 -2.3478889351e-01 -1.0164044401e-06 [I] storedr[0]= -3.6774874623e-02 -6.9787507065e-04 -5.7403341956e-02 [I] originally 5472 atoms [I] insert 0 atoms [I] now 5472 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 5472 atoms [I] remove 90 atoms [I] now 5382 atoms [I] NP=5382 n=5382 [I] ASSIGN finalcnfile = dipole_1.4.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.4.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.4.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 May 31 16:21:07 2023 CPU time spent: 0.440059 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 May 31 16:21:13 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 23 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=8740 [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) = 0.026315789473684 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.10526315789474 [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= 2.6315789474e-02 -0.0000000000e+00 -1.0526315789e-01 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=6.898393e+01 pxpb=0.000000e+00 pypb=1.029542e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3964 need remove atom 3979 need remove atom 3981 need remove atom 3983 need remove atom 3993 need remove atom 3995 need remove atom 3998 need remove atom 4000 need remove atom 4011 need remove atom 4013 need remove atom 4040 need remove atom 4055 need remove atom 4057 need remove atom 4059 need remove atom 4069 need remove atom 4071 need remove atom 4074 need remove atom 4076 need remove atom 4087 need remove atom 4089 need remove atom 4116 need remove atom 4131 need remove atom 4133 need remove atom 4135 need remove atom 4145 need remove atom 4147 need remove atom 4150 need remove atom 4152 need remove atom 4163 need remove atom 4165 need remove atom 4192 need remove atom 4207 need remove atom 4209 need remove atom 4211 need remove atom 4221 need remove atom 4223 need remove atom 4226 need remove atom 4228 need remove atom 4239 need remove atom 4241 need remove atom 4268 need remove atom 4283 need remove atom 4285 need remove atom 4287 need remove atom 4297 need remove atom 4299 need remove atom 4302 need remove atom 4304 need remove atom 4315 need remove atom 4317 need remove atom 4344 need remove atom 4359 need remove atom 4361 need remove atom 4363 need remove atom 4373 need remove atom 4375 need remove atom 4378 need remove atom 4380 need remove atom 4391 need remove atom 4393 need remove atom 4420 need remove atom 4435 need remove atom 4437 need remove atom 4439 need remove atom 4449 need remove atom 4451 need remove atom 4454 need remove atom 4456 need remove atom 4467 need remove atom 4469 need remove atom 4496 need remove atom 4511 need remove atom 4513 need remove atom 4515 need remove atom 4525 need remove atom 4527 need remove atom 4530 need remove atom 4532 need remove atom 4543 need remove atom 4545 need remove atom 4572 need remove atom 4587 need remove atom 4589 need remove atom 4591 need remove atom 4601 need remove atom 4603 need remove atom 4606 need remove atom 4608 need remove atom 4619 need remove atom 4621 need remove atom 4648 need remove atom 4663 need remove atom 4665 need remove atom 4667 need remove atom 4677 need remove atom 4679 need remove atom 4682 need remove atom 4684 need remove atom 4695 need remove atom 4697 need remove atom 4724 need remove atom 4739 need remove atom 4741 need remove atom 4743 need remove atom 4753 need remove atom 4755 need remove atom 4758 need remove atom 4760 need remove atom 4771 need remove atom 4773 need remove atom 4800 need remove atom 4829 need remove atom 4831 need remove atom 4834 need remove atom 4836 [I] need removenum=115 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6736564348e-01 1.1599490901e-01 -3.1804390684e-01 dub= -3.8522489133e-01 1.1599736721e-01 3.2373957062e-01 duc= 3.6736669734e-01 -1.1746089252e-01 -3.1804492905e-01 [I] overall tilt ux= -7.5259053482e-01 2.4582022876e-06 6.4178347746e-01 uy= 1.0538526275e-06 -2.3345580153e-01 -1.0222108724e-06 [I] storedr[0]= -3.2745890672e-02 -7.3435799468e-04 -4.8338595217e-02 [I] originally 8740 atoms [I] insert 0 atoms [I] now 8740 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 8740 atoms [I] remove 115 atoms [I] now 8625 atoms [I] NP=8625 n=8625 [I] ASSIGN finalcnfile = dipole_1.8.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.8.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.8.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 May 31 16:21:14 2023 CPU time spent: 0.745240 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 May 31 16:21:22 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 28 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=25536 [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) = 0.021929824561404 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.052631578947368 [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= 2.1929824561e-02 -0.0000000000e+00 -5.2631578947e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=8.278072e+01 pxpb=0.000000e+00 pypb=1.253355e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 9581 need remove atom 9583 need remove atom 9586 need remove atom 9587 need remove atom 9657 need remove atom 9659 need remove atom 9662 need remove atom 9663 need remove atom 9729 need remove atom 9730 need remove atom 9733 need remove atom 9735 need remove atom 9738 need remove atom 9739 need remove atom 9749 need remove atom 9751 need remove atom 9805 need remove atom 9806 need remove atom 9809 need remove atom 9811 need remove atom 9814 need remove atom 9815 need remove atom 9825 need remove atom 9827 need remove atom 9881 need remove atom 9882 need remove atom 9885 need remove atom 9887 need remove atom 9890 need remove atom 9891 need remove atom 9901 need remove atom 9903 need remove atom 9957 need remove atom 9958 need remove atom 9961 need remove atom 9963 need remove atom 9966 need remove atom 9967 need remove atom 9977 need remove atom 9979 need remove atom 10033 need remove atom 10034 need remove atom 10037 need remove atom 10039 need remove atom 10042 need remove atom 10043 need remove atom 10053 need remove atom 10055 need remove atom 10109 need remove atom 10110 need remove atom 10113 need remove atom 10115 need remove atom 10118 need remove atom 10119 need remove atom 10129 need remove atom 10131 need remove atom 10185 need remove atom 10186 need remove atom 10189 need remove atom 10191 need remove atom 10194 need remove atom 10195 need remove atom 10205 need remove atom 10207 need remove atom 10261 need remove atom 10262 need remove atom 10265 need remove atom 10267 need remove atom 10270 need remove atom 10271 need remove atom 10281 need remove atom 10283 need remove atom 10337 need remove atom 10338 need remove atom 10341 need remove atom 10343 need remove atom 10346 need remove atom 10347 need remove atom 10357 need remove atom 10359 need remove atom 10413 need remove atom 10414 need remove atom 10417 need remove atom 10419 need remove atom 10422 need remove atom 10423 need remove atom 10433 need remove atom 10435 need remove atom 10489 need remove atom 10490 need remove atom 10493 need remove atom 10495 need remove atom 10498 need remove atom 10499 need remove atom 10509 need remove atom 10511 need remove atom 10565 need remove atom 10566 need remove atom 10569 need remove atom 10571 need remove atom 10574 need remove atom 10575 need remove atom 10585 need remove atom 10587 need remove atom 10641 need remove atom 10642 need remove atom 10645 need remove atom 10647 need remove atom 10650 need remove atom 10651 need remove atom 10661 need remove atom 10663 need remove atom 10717 need remove atom 10718 need remove atom 10721 need remove atom 10723 need remove atom 10726 need remove atom 10727 need remove atom 10737 need remove atom 10739 need remove atom 10793 need remove atom 10794 need remove atom 10797 need remove atom 10799 need remove atom 10802 need remove atom 10803 need remove atom 10813 need remove atom 10815 need remove atom 10869 need remove atom 10870 need remove atom 10873 need remove atom 10875 need remove atom 10878 need remove atom 10879 need remove atom 10889 need remove atom 10891 need remove atom 10945 need remove atom 10946 need remove atom 10949 need remove atom 10951 need remove atom 10954 need remove atom 10955 need remove atom 10965 need remove atom 10967 need remove atom 11021 need remove atom 11022 need remove atom 11025 need remove atom 11027 need remove atom 11030 need remove atom 11031 need remove atom 11041 need remove atom 11043 need remove atom 11097 need remove atom 11098 need remove atom 11101 need remove atom 11103 need remove atom 11106 need remove atom 11107 need remove atom 11117 need remove atom 11119 need remove atom 11173 need remove atom 11174 need remove atom 11177 need remove atom 11179 need remove atom 11182 need remove atom 11183 need remove atom 11193 need remove atom 11195 need remove atom 11249 need remove atom 11250 need remove atom 11253 need remove atom 11255 need remove atom 11258 need remove atom 11259 need remove atom 11269 need remove atom 11271 need remove atom 11325 need remove atom 11326 need remove atom 11329 need remove atom 11331 need remove atom 11334 need remove atom 11335 need remove atom 11345 need remove atom 11347 need remove atom 11401 need remove atom 11402 need remove atom 11405 need remove atom 11407 need remove atom 11410 need remove atom 11411 need remove atom 11421 need remove atom 11423 need remove atom 11477 need remove atom 11478 need remove atom 11481 need remove atom 11483 need remove atom 11486 need remove atom 11487 need remove atom 11497 need remove atom 11499 need remove atom 11553 need remove atom 11554 need remove atom 11557 need remove atom 11559 need remove atom 11562 need remove atom 11563 need remove atom 11573 need remove atom 11575 need remove atom 11629 need remove atom 11630 need remove atom 11633 need remove atom 11635 need remove atom 11638 need remove atom 11639 need remove atom 11649 need remove atom 11651 need remove atom 11705 need remove atom 11706 need remove atom 11725 need remove atom 11727 need remove atom 11781 need remove atom 11782 need remove atom 11801 need remove atom 11803 need remove atom 13904 need remove atom 13980 need remove atom 14046 need remove atom 14056 need remove atom 14122 need remove atom 14132 need remove atom 14198 need remove atom 14208 need remove atom 14274 need remove atom 14284 need remove atom 14350 need remove atom 14360 need remove atom 14426 need remove atom 14436 need remove atom 14502 need remove atom 14512 need remove atom 14578 need remove atom 14588 need remove atom 14654 need remove atom 14664 need remove atom 14730 need remove atom 14740 need remove atom 14806 need remove atom 14816 need remove atom 14882 need remove atom 14892 need remove atom 14958 need remove atom 14968 need remove atom 15034 need remove atom 15044 need remove atom 15110 need remove atom 15120 need remove atom 15186 need remove atom 15196 need remove atom 15262 need remove atom 15272 need remove atom 15338 need remove atom 15348 need remove atom 15414 need remove atom 15424 need remove atom 15490 need remove atom 15500 need remove atom 15566 need remove atom 15576 need remove atom 15642 need remove atom 15652 need remove atom 15718 need remove atom 15728 need remove atom 15794 need remove atom 15804 need remove atom 15870 need remove atom 15880 need remove atom 15946 need remove atom 15956 need remove atom 16022 need remove atom 16098 [I] need removenum=280 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6870330301e-01 1.1554097744e-01 -3.2006620215e-01 dub= -3.8670467075e-01 1.1554359698e-01 3.2606191269e-01 duc= 3.6870434496e-01 -1.1704002240e-01 -3.2006722772e-01 [I] overall tilt ux= -7.5540797376e-01 2.6195356581e-06 6.4612811484e-01 uy= 1.0419489178e-06 -2.3258099984e-01 -1.0255700694e-06 [I] storedr[0]= -2.9543414708e-02 -7.5430516318e-04 -4.0798540563e-02 [I] originally 25536 atoms [I] insert 0 atoms [I] now 25536 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 25536 atoms [I] remove 280 atoms [I] now 25256 atoms [I] NP=25256 n=25256 [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 May 31 16:21:24 2023 CPU time spent: 2.138201 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 May 31 16:21:49 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 32 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=34048 [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) = 0.018796992481203 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.052631578947368 [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= 1.8796992481e-02 -0.0000000000e+00 -5.2631578947e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=9.657751e+01 pxpb=0.000000e+00 pypb=1.432406e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 15835 need remove atom 15837 need remove atom 15865 need remove atom 15867 need remove atom 15869 need remove atom 15911 need remove atom 15913 need remove atom 15941 need remove atom 15943 need remove atom 15945 need remove atom 15987 need remove atom 15989 need remove atom 15999 need remove atom 16001 need remove atom 16003 need remove atom 16006 need remove atom 16008 need remove atom 16017 need remove atom 16019 need remove atom 16021 need remove atom 16063 need remove atom 16065 need remove atom 16075 need remove atom 16077 need remove atom 16079 need remove atom 16082 need remove atom 16084 need remove atom 16093 need remove atom 16095 need remove atom 16097 need remove atom 16139 need remove atom 16141 need remove atom 16151 need remove atom 16153 need remove atom 16155 need remove atom 16158 need remove atom 16160 need remove atom 16169 need remove atom 16171 need remove atom 16173 need remove atom 16215 need remove atom 16217 need remove atom 16227 need remove atom 16229 need remove atom 16231 need remove atom 16234 need remove atom 16236 need remove atom 16245 need remove atom 16247 need remove atom 16249 need remove atom 16291 need remove atom 16293 need remove atom 16303 need remove atom 16305 need remove atom 16307 need remove atom 16310 need remove atom 16312 need remove atom 16321 need remove atom 16323 need remove atom 16325 need remove atom 16367 need remove atom 16369 need remove atom 16379 need remove atom 16381 need remove atom 16383 need remove atom 16386 need remove atom 16388 need remove atom 16397 need remove atom 16399 need remove atom 16401 need remove atom 16443 need remove atom 16445 need remove atom 16455 need remove atom 16457 need remove atom 16459 need remove atom 16462 need remove atom 16464 need remove atom 16473 need remove atom 16475 need remove atom 16477 need remove atom 16519 need remove atom 16521 need remove atom 16531 need remove atom 16533 need remove atom 16535 need remove atom 16538 need remove atom 16540 need remove atom 16549 need remove atom 16551 need remove atom 16553 need remove atom 16595 need remove atom 16597 need remove atom 16607 need remove atom 16609 need remove atom 16611 need remove atom 16614 need remove atom 16616 need remove atom 16625 need remove atom 16627 need remove atom 16629 need remove atom 16671 need remove atom 16673 need remove atom 16683 need remove atom 16685 need remove atom 16687 need remove atom 16690 need remove atom 16692 need remove atom 16701 need remove atom 16703 need remove atom 16705 need remove atom 16747 need remove atom 16749 need remove atom 16759 need remove atom 16761 need remove atom 16763 need remove atom 16766 need remove atom 16768 need remove atom 16777 need remove atom 16779 need remove atom 16781 need remove atom 16823 need remove atom 16825 need remove atom 16835 need remove atom 16837 need remove atom 16839 need remove atom 16842 need remove atom 16844 need remove atom 16853 need remove atom 16855 need remove atom 16857 need remove atom 16899 need remove atom 16901 need remove atom 16911 need remove atom 16913 need remove atom 16915 need remove atom 16918 need remove atom 16920 need remove atom 16929 need remove atom 16931 need remove atom 16933 need remove atom 16975 need remove atom 16977 need remove atom 16987 need remove atom 16989 need remove atom 16991 need remove atom 16994 need remove atom 16996 need remove atom 17005 need remove atom 17007 need remove atom 17009 need remove atom 17051 need remove atom 17053 need remove atom 17063 need remove atom 17065 need remove atom 17067 need remove atom 17070 need remove atom 17072 need remove atom 17081 need remove atom 17083 need remove atom 17085 need remove atom 17127 need remove atom 17129 need remove atom 17139 need remove atom 17141 need remove atom 17143 need remove atom 17146 need remove atom 17148 need remove atom 17157 need remove atom 17159 need remove atom 17161 need remove atom 17203 need remove atom 17205 need remove atom 17215 need remove atom 17217 need remove atom 17219 need remove atom 17222 need remove atom 17224 need remove atom 17233 need remove atom 17235 need remove atom 17237 need remove atom 17279 need remove atom 17281 need remove atom 17291 need remove atom 17293 need remove atom 17295 need remove atom 17298 need remove atom 17300 need remove atom 17309 need remove atom 17311 need remove atom 17313 need remove atom 17355 need remove atom 17357 need remove atom 17367 need remove atom 17369 need remove atom 17371 need remove atom 17374 need remove atom 17376 need remove atom 17385 need remove atom 17387 need remove atom 17389 need remove atom 17431 need remove atom 17433 need remove atom 17443 need remove atom 17445 need remove atom 17447 need remove atom 17450 need remove atom 17452 need remove atom 17461 need remove atom 17463 need remove atom 17465 need remove atom 17507 need remove atom 17509 need remove atom 17519 need remove atom 17521 need remove atom 17523 need remove atom 17526 need remove atom 17528 need remove atom 17537 need remove atom 17539 need remove atom 17541 need remove atom 17583 need remove atom 17585 need remove atom 17595 need remove atom 17597 need remove atom 17599 need remove atom 17602 need remove atom 17604 need remove atom 17613 need remove atom 17615 need remove atom 17617 need remove atom 17659 need remove atom 17661 need remove atom 17671 need remove atom 17673 need remove atom 17675 need remove atom 17678 need remove atom 17680 need remove atom 17689 need remove atom 17691 need remove atom 17693 need remove atom 17735 need remove atom 17737 need remove atom 17747 need remove atom 17749 need remove atom 17751 need remove atom 17754 need remove atom 17756 need remove atom 17765 need remove atom 17767 need remove atom 17769 need remove atom 17811 need remove atom 17813 need remove atom 17823 need remove atom 17825 need remove atom 17827 need remove atom 17830 need remove atom 17832 need remove atom 17841 need remove atom 17843 need remove atom 17845 need remove atom 17887 need remove atom 17889 need remove atom 17899 need remove atom 17901 need remove atom 17903 need remove atom 17906 need remove atom 17908 need remove atom 17917 need remove atom 17919 need remove atom 17921 need remove atom 17963 need remove atom 17965 need remove atom 17975 need remove atom 17977 need remove atom 17979 need remove atom 17982 need remove atom 17984 need remove atom 17993 need remove atom 17995 need remove atom 17997 need remove atom 18039 need remove atom 18041 need remove atom 18051 need remove atom 18053 need remove atom 18055 need remove atom 18058 need remove atom 18060 need remove atom 18069 need remove atom 18071 need remove atom 18073 need remove atom 18115 need remove atom 18117 need remove atom 18127 need remove atom 18129 need remove atom 18131 need remove atom 18134 need remove atom 18136 need remove atom 18145 need remove atom 18147 need remove atom 18149 need remove atom 18191 need remove atom 18193 need remove atom 18203 need remove atom 18205 need remove atom 18207 need remove atom 18210 need remove atom 18212 need remove atom 18221 need remove atom 18223 need remove atom 18225 need remove atom 18279 need remove atom 18281 need remove atom 18283 need remove atom 18286 need remove atom 18288 need remove atom 18355 need remove atom 18357 need remove atom 18359 need remove atom 18362 need remove atom 18364 [I] need removenum=320 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6678027154e-01 1.1619126416e-01 -3.1716496424e-01 dub= -3.8457531502e-01 1.1619365037e-01 3.2272981903e-01 duc= 3.6678133046e-01 -1.1764291325e-01 -3.1716598489e-01 [I] overall tilt ux= -7.5135558656e-01 2.3862099618e-06 6.3989478327e-01 uy= 1.0589156346e-06 -2.3383417741e-01 -1.0206477764e-06 [I] storedr[0]= -2.6060852156e-02 -7.3527710333e-04 -3.7839662465e-02 [I] originally 34048 atoms [I] insert 0 atoms [I] now 34048 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 34048 atoms [I] remove 320 atoms [I] now 33728 atoms [I] NP=33728 n=33728 [I] ASSIGN finalcnfile = dipole_3.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_3.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_3.0.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 May 31 16:21:52 2023 CPU time spent: 2.889608 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 May 31 16:22:32 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 42 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=57456 [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) = 0.014619883040936 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.052631578947368 [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= 1.4619883041e-02 -0.0000000000e+00 -5.2631578947e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=1.241711e+02 pxpb=0.000000e+00 pypb=1.880033e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 27235 need remove atom 27237 need remove atom 27247 need remove atom 27249 need remove atom 27251 need remove atom 27254 need remove atom 27256 need remove atom 27265 need remove atom 27267 need remove atom 27269 need remove atom 27311 need remove atom 27313 need remove atom 27323 need remove atom 27325 need remove atom 27327 need remove atom 27330 need remove atom 27332 need remove atom 27341 need remove atom 27343 need remove atom 27345 need remove atom 27387 need remove atom 27389 need remove atom 27399 need remove atom 27401 need remove atom 27403 need remove atom 27406 need remove atom 27408 need remove atom 27417 need remove atom 27419 need remove atom 27421 need remove atom 27463 need remove atom 27465 need remove atom 27475 need remove atom 27477 need remove atom 27479 need remove atom 27482 need remove atom 27484 need remove atom 27493 need remove atom 27495 need remove atom 27497 need remove atom 27539 need remove atom 27541 need remove atom 27551 need remove atom 27553 need remove atom 27555 need remove atom 27558 need remove atom 27560 need remove atom 27569 need remove atom 27571 need remove atom 27573 need remove atom 27615 need remove atom 27617 need remove atom 27627 need remove atom 27629 need remove atom 27631 need remove atom 27634 need remove atom 27636 need remove atom 27645 need remove atom 27647 need remove atom 27649 need remove atom 27691 need remove atom 27693 need remove atom 27703 need remove atom 27705 need remove atom 27707 need remove atom 27710 need remove atom 27712 need remove atom 27721 need remove atom 27723 need remove atom 27725 need remove atom 27767 need remove atom 27769 need remove atom 27779 need remove atom 27781 need remove atom 27783 need remove atom 27786 need remove atom 27788 need remove atom 27797 need remove atom 27799 need remove atom 27801 need remove atom 27843 need remove atom 27845 need remove atom 27855 need remove atom 27857 need remove atom 27859 need remove atom 27862 need remove atom 27864 need remove atom 27873 need remove atom 27875 need remove atom 27877 need remove atom 27919 need remove atom 27921 need remove atom 27931 need remove atom 27933 need remove atom 27935 need remove atom 27938 need remove atom 27940 need remove atom 27949 need remove atom 27951 need remove atom 27953 need remove atom 27995 need remove atom 27997 need remove atom 28007 need remove atom 28009 need remove atom 28011 need remove atom 28014 need remove atom 28016 need remove atom 28025 need remove atom 28027 need remove atom 28029 need remove atom 28071 need remove atom 28073 need remove atom 28083 need remove atom 28085 need remove atom 28087 need remove atom 28090 need remove atom 28092 need remove atom 28101 need remove atom 28103 need remove atom 28105 need remove atom 28147 need remove atom 28149 need remove atom 28159 need remove atom 28161 need remove atom 28163 need remove atom 28166 need remove atom 28168 need remove atom 28177 need remove atom 28179 need remove atom 28181 need remove atom 28223 need remove atom 28225 need remove atom 28235 need remove atom 28237 need remove atom 28239 need remove atom 28242 need remove atom 28244 need remove atom 28253 need remove atom 28255 need remove atom 28257 need remove atom 28299 need remove atom 28301 need remove atom 28311 need remove atom 28313 need remove atom 28315 need remove atom 28318 need remove atom 28320 need remove atom 28329 need remove atom 28331 need remove atom 28333 need remove atom 28375 need remove atom 28377 need remove atom 28387 need remove atom 28389 need remove atom 28391 need remove atom 28394 need remove atom 28396 need remove atom 28405 need remove atom 28407 need remove atom 28409 need remove atom 28451 need remove atom 28453 need remove atom 28463 need remove atom 28465 need remove atom 28467 need remove atom 28470 need remove atom 28472 need remove atom 28481 need remove atom 28483 need remove atom 28485 need remove atom 28527 need remove atom 28529 need remove atom 28539 need remove atom 28541 need remove atom 28543 need remove atom 28546 need remove atom 28548 need remove atom 28557 need remove atom 28559 need remove atom 28561 need remove atom 28603 need remove atom 28605 need remove atom 28615 need remove atom 28617 need remove atom 28619 need remove atom 28622 need remove atom 28624 need remove atom 28633 need remove atom 28635 need remove atom 28637 need remove atom 28679 need remove atom 28681 need remove atom 28691 need remove atom 28693 need remove atom 28695 need remove atom 28698 need remove atom 28700 need remove atom 28709 need remove atom 28711 need remove atom 28713 need remove atom 28755 need remove atom 28757 need remove atom 28767 need remove atom 28769 need remove atom 28771 need remove atom 28774 need remove atom 28776 need remove atom 28785 need remove atom 28787 need remove atom 28789 need remove atom 28831 need remove atom 28833 need remove atom 28843 need remove atom 28845 need remove atom 28847 need remove atom 28850 need remove atom 28852 need remove atom 28861 need remove atom 28863 need remove atom 28865 need remove atom 28907 need remove atom 28909 need remove atom 28919 need remove atom 28921 need remove atom 28923 need remove atom 28926 need remove atom 28928 need remove atom 28937 need remove atom 28939 need remove atom 28941 need remove atom 28983 need remove atom 28985 need remove atom 28995 need remove atom 28997 need remove atom 28999 need remove atom 29002 need remove atom 29004 need remove atom 29013 need remove atom 29015 need remove atom 29017 need remove atom 29059 need remove atom 29061 need remove atom 29071 need remove atom 29073 need remove atom 29075 need remove atom 29078 need remove atom 29080 need remove atom 29089 need remove atom 29091 need remove atom 29093 need remove atom 29135 need remove atom 29137 need remove atom 29147 need remove atom 29149 need remove atom 29151 need remove atom 29154 need remove atom 29156 need remove atom 29165 need remove atom 29167 need remove atom 29169 need remove atom 29211 need remove atom 29213 need remove atom 29223 need remove atom 29225 need remove atom 29227 need remove atom 29230 need remove atom 29232 need remove atom 29241 need remove atom 29243 need remove atom 29245 need remove atom 29287 need remove atom 29289 need remove atom 29299 need remove atom 29301 need remove atom 29303 need remove atom 29306 need remove atom 29308 need remove atom 29317 need remove atom 29319 need remove atom 29321 need remove atom 29363 need remove atom 29365 need remove atom 29375 need remove atom 29377 need remove atom 29379 need remove atom 29382 need remove atom 29384 need remove atom 29393 need remove atom 29395 need remove atom 29397 need remove atom 29439 need remove atom 29441 need remove atom 29451 need remove atom 29453 need remove atom 29455 need remove atom 29458 need remove atom 29460 need remove atom 29469 need remove atom 29471 need remove atom 29473 need remove atom 29515 need remove atom 29517 need remove atom 29527 need remove atom 29529 need remove atom 29531 need remove atom 29534 need remove atom 29536 need remove atom 29545 need remove atom 29547 need remove atom 29549 need remove atom 29591 need remove atom 29593 need remove atom 29603 need remove atom 29605 need remove atom 29607 need remove atom 29610 need remove atom 29612 need remove atom 29621 need remove atom 29623 need remove atom 29625 need remove atom 29667 need remove atom 29669 need remove atom 29679 need remove atom 29681 need remove atom 29683 need remove atom 29686 need remove atom 29688 need remove atom 29697 need remove atom 29699 need remove atom 29701 need remove atom 29743 need remove atom 29745 need remove atom 29755 need remove atom 29757 need remove atom 29759 need remove atom 29762 need remove atom 29764 need remove atom 29773 need remove atom 29775 need remove atom 29777 need remove atom 29819 need remove atom 29821 need remove atom 29831 need remove atom 29833 need remove atom 29835 need remove atom 29838 need remove atom 29840 need remove atom 29849 need remove atom 29851 need remove atom 29853 need remove atom 29895 need remove atom 29897 need remove atom 29907 need remove atom 29909 need remove atom 29911 need remove atom 29914 need remove atom 29916 need remove atom 29925 need remove atom 29927 need remove atom 29929 need remove atom 29971 need remove atom 29973 need remove atom 29983 need remove atom 29985 need remove atom 29987 need remove atom 29990 need remove atom 29992 need remove atom 30001 need remove atom 30003 need remove atom 30005 need remove atom 30047 need remove atom 30049 need remove atom 30059 need remove atom 30061 need remove atom 30063 need remove atom 30066 need remove atom 30068 need remove atom 30077 need remove atom 30079 need remove atom 30081 need remove atom 30123 need remove atom 30125 need remove atom 30135 need remove atom 30137 need remove atom 30139 need remove atom 30142 need remove atom 30144 need remove atom 30153 need remove atom 30155 need remove atom 30157 need remove atom 30199 need remove atom 30201 need remove atom 30211 need remove atom 30213 need remove atom 30215 need remove atom 30218 need remove atom 30220 need remove atom 30229 need remove atom 30231 need remove atom 30233 need remove atom 30275 need remove atom 30277 need remove atom 30287 need remove atom 30289 need remove atom 30291 need remove atom 30294 need remove atom 30296 need remove atom 30305 need remove atom 30307 need remove atom 30309 need remove atom 30351 need remove atom 30353 need remove atom 30363 need remove atom 30365 need remove atom 30367 need remove atom 30370 need remove atom 30372 need remove atom 30381 need remove atom 30383 need remove atom 30385 [I] need removenum=420 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6870330301e-01 1.1554097744e-01 -3.2006620215e-01 dub= -3.8670467075e-01 1.1554359698e-01 3.2606191269e-01 duc= 3.6870434496e-01 -1.1704002240e-01 -3.2006722772e-01 [I] overall tilt ux= -7.5540797376e-01 2.6195356583e-06 6.4612811484e-01 uy= 1.0419489165e-06 -2.3258099984e-01 -1.0255700676e-06 [I] storedr[0]= -2.2890324369e-02 -7.5715541097e-04 -2.8363179022e-02 [I] originally 57456 atoms [I] insert 0 atoms [I] now 57456 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 57456 atoms [I] remove 420 atoms [I] now 57036 atoms [I] NP=57036 n=57036 [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 May 31 16:22:37 2023 CPU time spent: 4.859496 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 May 31 16:23:47 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 46 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=69920 [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) = 0.013157894736842 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.052631578947368 [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= 1.3157894737e-02 -0.0000000000e+00 -5.2631578947e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=1.379679e+02 pxpb=0.000000e+00 pypb=2.059084e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 29792 need remove atom 29793 need remove atom 29795 need remove atom 29797 need remove atom 29799 need remove atom 29801 need remove atom 29802 need remove atom 29811 need remove atom 29813 need remove atom 29815 need remove atom 29868 need remove atom 29869 need remove atom 29871 need remove atom 29873 need remove atom 29875 need remove atom 29877 need remove atom 29878 need remove atom 29887 need remove atom 29889 need remove atom 29891 need remove atom 29944 need remove atom 29945 need remove atom 29947 need remove atom 29949 need remove atom 29951 need remove atom 29953 need remove atom 29954 need remove atom 29963 need remove atom 29965 need remove atom 29967 need remove atom 30020 need remove atom 30021 need remove atom 30023 need remove atom 30025 need remove atom 30027 need remove atom 30029 need remove atom 30030 need remove atom 30039 need remove atom 30041 need remove atom 30043 need remove atom 30096 need remove atom 30097 need remove atom 30099 need remove atom 30101 need remove atom 30103 need remove atom 30105 need remove atom 30106 need remove atom 30115 need remove atom 30117 need remove atom 30119 need remove atom 30172 need remove atom 30173 need remove atom 30175 need remove atom 30177 need remove atom 30179 need remove atom 30181 need remove atom 30182 need remove atom 30191 need remove atom 30193 need remove atom 30195 need remove atom 30248 need remove atom 30249 need remove atom 30251 need remove atom 30253 need remove atom 30255 need remove atom 30257 need remove atom 30258 need remove atom 30267 need remove atom 30269 need remove atom 30271 need remove atom 30324 need remove atom 30325 need remove atom 30327 need remove atom 30329 need remove atom 30331 need remove atom 30333 need remove atom 30334 need remove atom 30343 need remove atom 30345 need remove atom 30347 need remove atom 30400 need remove atom 30401 need remove atom 30403 need remove atom 30405 need remove atom 30407 need remove atom 30409 need remove atom 30410 need remove atom 30419 need remove atom 30421 need remove atom 30423 need remove atom 30476 need remove atom 30477 need remove atom 30479 need remove atom 30481 need remove atom 30483 need remove atom 30485 need remove atom 30486 need remove atom 30495 need remove atom 30497 need remove atom 30499 need remove atom 30552 need remove atom 30553 need remove atom 30555 need remove atom 30557 need remove atom 30559 need remove atom 30561 need remove atom 30562 need remove atom 30571 need remove atom 30573 need remove atom 30575 need remove atom 30628 need remove atom 30629 need remove atom 30631 need remove atom 30633 need remove atom 30635 need remove atom 30637 need remove atom 30638 need remove atom 30647 need remove atom 30649 need remove atom 30651 need remove atom 30704 need remove atom 30705 need remove atom 30707 need remove atom 30709 need remove atom 30711 need remove atom 30713 need remove atom 30714 need remove atom 30723 need remove atom 30725 need remove atom 30727 need remove atom 30780 need remove atom 30781 need remove atom 30783 need remove atom 30785 need remove atom 30787 need remove atom 30789 need remove atom 30790 need remove atom 30799 need remove atom 30801 need remove atom 30803 need remove atom 30856 need remove atom 30857 need remove atom 30859 need remove atom 30861 need remove atom 30863 need remove atom 30865 need remove atom 30866 need remove atom 30875 need remove atom 30877 need remove atom 30879 need remove atom 30932 need remove atom 30933 need remove atom 30935 need remove atom 30937 need remove atom 30939 need remove atom 30941 need remove atom 30942 need remove atom 30951 need remove atom 30953 need remove atom 30955 need remove atom 31008 need remove atom 31009 need remove atom 31011 need remove atom 31013 need remove atom 31015 need remove atom 31017 need remove atom 31018 need remove atom 31027 need remove atom 31029 need remove atom 31031 need remove atom 31084 need remove atom 31085 need remove atom 31087 need remove atom 31089 need remove atom 31091 need remove atom 31093 need remove atom 31094 need remove atom 31103 need remove atom 31105 need remove atom 31107 need remove atom 31160 need remove atom 31161 need remove atom 31163 need remove atom 31165 need remove atom 31167 need remove atom 31169 need remove atom 31170 need remove atom 31179 need remove atom 31181 need remove atom 31183 need remove atom 31236 need remove atom 31237 need remove atom 31239 need remove atom 31241 need remove atom 31243 need remove atom 31245 need remove atom 31246 need remove atom 31255 need remove atom 31257 need remove atom 31259 need remove atom 31312 need remove atom 31313 need remove atom 31315 need remove atom 31317 need remove atom 31319 need remove atom 31321 need remove atom 31322 need remove atom 31331 need remove atom 31333 need remove atom 31335 need remove atom 31388 need remove atom 31389 need remove atom 31391 need remove atom 31393 need remove atom 31395 need remove atom 31397 need remove atom 31398 need remove atom 31407 need remove atom 31409 need remove atom 31411 need remove atom 31464 need remove atom 31465 need remove atom 31467 need remove atom 31469 need remove atom 31471 need remove atom 31473 need remove atom 31474 need remove atom 31483 need remove atom 31485 need remove atom 31487 need remove atom 31540 need remove atom 31541 need remove atom 31543 need remove atom 31545 need remove atom 31547 need remove atom 31549 need remove atom 31550 need remove atom 31559 need remove atom 31561 need remove atom 31563 need remove atom 31616 need remove atom 31617 need remove atom 31619 need remove atom 31621 need remove atom 31623 need remove atom 31625 need remove atom 31626 need remove atom 31635 need remove atom 31637 need remove atom 31639 need remove atom 31692 need remove atom 31693 need remove atom 31695 need remove atom 31697 need remove atom 31699 need remove atom 31701 need remove atom 31702 need remove atom 31711 need remove atom 31713 need remove atom 31715 need remove atom 31768 need remove atom 31769 need remove atom 31771 need remove atom 31773 need remove atom 31775 need remove atom 31777 need remove atom 31778 need remove atom 31787 need remove atom 31789 need remove atom 31791 need remove atom 31844 need remove atom 31845 need remove atom 31847 need remove atom 31849 need remove atom 31851 need remove atom 31853 need remove atom 31854 need remove atom 31863 need remove atom 31865 need remove atom 31867 need remove atom 31920 need remove atom 31921 need remove atom 31923 need remove atom 31925 need remove atom 31927 need remove atom 31929 need remove atom 31930 need remove atom 31939 need remove atom 31941 need remove atom 31943 need remove atom 31996 need remove atom 31997 need remove atom 31999 need remove atom 32001 need remove atom 32003 need remove atom 32005 need remove atom 32006 need remove atom 32015 need remove atom 32017 need remove atom 32019 need remove atom 32072 need remove atom 32073 need remove atom 32075 need remove atom 32077 need remove atom 32079 need remove atom 32081 need remove atom 32082 need remove atom 32091 need remove atom 32093 need remove atom 32095 need remove atom 32148 need remove atom 32149 need remove atom 32151 need remove atom 32153 need remove atom 32155 need remove atom 32157 need remove atom 32158 need remove atom 32167 need remove atom 32169 need remove atom 32171 need remove atom 32224 need remove atom 32225 need remove atom 32227 need remove atom 32229 need remove atom 32231 need remove atom 32233 need remove atom 32234 need remove atom 32243 need remove atom 32245 need remove atom 32247 need remove atom 32300 need remove atom 32301 need remove atom 32303 need remove atom 32305 need remove atom 32307 need remove atom 32309 need remove atom 32310 need remove atom 32319 need remove atom 32321 need remove atom 32323 need remove atom 32376 need remove atom 32377 need remove atom 32379 need remove atom 32381 need remove atom 32383 need remove atom 32385 need remove atom 32386 need remove atom 32395 need remove atom 32397 need remove atom 32399 need remove atom 32452 need remove atom 32453 need remove atom 32455 need remove atom 32457 need remove atom 32459 need remove atom 32461 need remove atom 32462 need remove atom 32471 need remove atom 32473 need remove atom 32475 need remove atom 32528 need remove atom 32529 need remove atom 32531 need remove atom 32533 need remove atom 32535 need remove atom 32537 need remove atom 32538 need remove atom 32547 need remove atom 32549 need remove atom 32551 need remove atom 32604 need remove atom 32605 need remove atom 32607 need remove atom 32609 need remove atom 32611 need remove atom 32613 need remove atom 32614 need remove atom 32623 need remove atom 32625 need remove atom 32627 need remove atom 32680 need remove atom 32681 need remove atom 32683 need remove atom 32685 need remove atom 32687 need remove atom 32689 need remove atom 32690 need remove atom 32699 need remove atom 32701 need remove atom 32703 need remove atom 32756 need remove atom 32757 need remove atom 32759 need remove atom 32761 need remove atom 32763 need remove atom 32765 need remove atom 32766 need remove atom 32775 need remove atom 32777 need remove atom 32779 need remove atom 32832 need remove atom 32833 need remove atom 32835 need remove atom 32837 need remove atom 32839 need remove atom 32841 need remove 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need remove atom 33212 need remove atom 33213 need remove atom 33215 need remove atom 33217 need remove atom 33219 need remove atom 33221 need remove atom 33222 need remove atom 33231 need remove atom 33233 need remove atom 33235 [I] need removenum=460 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6736564348e-01 1.1599490901e-01 -3.1804390684e-01 dub= -3.8522489133e-01 1.1599736721e-01 3.2373957062e-01 duc= 3.6736669734e-01 -1.1746089252e-01 -3.1804492905e-01 [I] overall tilt ux= -7.5259053482e-01 2.4582022875e-06 6.4178347746e-01 uy= 1.0538526275e-06 -2.3345580153e-01 -1.0222108724e-06 [I] storedr[0]= -2.1126668313e-02 -7.4108150399e-04 -2.6577064815e-02 [I] originally 69920 atoms [I] insert 0 atoms [I] now 69920 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 69920 atoms [I] remove 460 atoms [I] now 69460 atoms [I] NP=69460 n=69460 [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 May 31 16:23:54 2023 CPU time spent: 5.900404 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 May 31 16:25:40 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 51 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=127908 [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) = 0.011961722488038 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.035087719298246 [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= 1.1961722488e-02 -0.0000000000e+00 -3.5087719298e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=1.517647e+02 pxpb=0.000000e+00 pypb=2.282897e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 61129 need remove atom 61131 need remove atom 61133 need remove atom 61143 need remove atom 61145 need remove atom 61148 need remove atom 61150 need remove atom 61152 need remove atom 61161 need remove atom 61163 need remove atom 61205 need remove atom 61207 need remove atom 61209 need remove atom 61219 need remove atom 61221 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atom 66168 need remove atom 66177 need remove atom 66179 need remove atom 66221 need remove atom 66223 need remove atom 66225 need remove atom 66235 need remove atom 66237 need remove atom 66240 need remove atom 66242 need remove atom 66244 need remove atom 66253 need remove atom 66255 need remove atom 66297 need remove atom 66299 need remove atom 66301 need remove atom 66311 need remove atom 66313 need remove atom 66316 need remove atom 66318 need remove atom 66320 need remove atom 66329 need remove atom 66331 need remove atom 66373 need remove atom 66375 need remove atom 66377 need remove atom 66387 need remove atom 66389 need remove atom 66392 need remove atom 66394 need remove atom 66396 need remove atom 66405 need remove atom 66407 need remove atom 66449 need remove atom 66451 need remove atom 66453 need remove atom 66463 need remove atom 66465 need remove atom 66468 need remove atom 66470 need remove atom 66472 need remove atom 66481 need remove atom 66483 need remove atom 66525 need remove atom 66527 need remove atom 66529 need remove atom 66539 need remove atom 66541 need remove atom 66544 need remove atom 66546 need remove atom 66548 need remove atom 66557 need remove atom 66559 need remove atom 66601 need remove atom 66603 need remove atom 66605 need remove atom 66615 need remove atom 66617 need remove atom 66620 need remove atom 66622 need remove atom 66624 need remove atom 66633 need remove atom 66635 need remove atom 66677 need remove atom 66679 need remove atom 66681 need remove atom 66691 need remove atom 66693 need remove atom 66696 need remove atom 66698 need remove atom 66700 need remove atom 66709 need remove atom 66711 need remove atom 66753 need remove atom 66755 need remove atom 66757 need remove atom 66767 need remove atom 66769 need remove atom 66772 need remove atom 66774 need remove atom 66776 need remove atom 66785 need remove atom 66787 need remove atom 66843 need remove atom 66845 need remove atom 66848 need remove atom 66850 need remove atom 66852 need remove atom 66919 need remove atom 66921 need remove atom 66924 need remove atom 66926 need remove atom 66928 need remove atom 66995 need remove atom 66997 need remove atom 67000 need remove atom 67002 need remove atom 67004 [I] need removenum=765 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6810010997e-01 1.1574656735e-01 -3.1915189308e-01 dub= -3.8603819139e-01 1.1574911469e-01 3.2501211243e-01 duc= 3.6810115734e-01 -1.1723065109e-01 -3.1915291717e-01 [I] overall tilt ux= -7.5413830136e-01 2.5473443037e-06 6.4416400551e-01 uy= 1.0473741366e-06 -2.3297721844e-01 -1.0240924658e-06 [I] storedr[0]= -2.0227384344e-02 -7.4925310320e-04 -2.3586464622e-02 [I] originally 127908 atoms [I] insert 0 atoms [I] now 127908 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 127908 atoms [I] remove 765 atoms [I] now 127143 atoms [I] NP=127143 n=127143 [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 May 31 16:25:52 2023 CPU time spent: 10.823208 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 May 31 16:27:58 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 55 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=150480 [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) = 0.010964912280702 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.035087719298246 [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= 1.0964912281e-02 -0.0000000000e+00 -3.5087719298e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=1.655614e+02 pxpb=0.000000e+00 pypb=2.461948e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 65892 need remove atom 65893 need remove atom 65895 need remove atom 65897 need remove atom 65900 need remove atom 65901 need remove atom 65902 need remove atom 65911 need remove atom 65913 need remove atom 65916 need remove atom 65968 need remove atom 65969 need remove atom 65971 need remove atom 65973 need remove atom 65976 need remove atom 65977 need remove atom 65978 need remove atom 65987 need remove atom 65989 need remove atom 65992 need remove atom 66044 need remove atom 66045 need remove atom 66047 need remove atom 66049 need remove atom 66052 need remove atom 66053 need remove atom 66054 need remove atom 66063 need remove atom 66065 need remove atom 66068 need remove atom 66120 need remove atom 66121 need remove atom 66123 need remove atom 66125 need remove atom 66128 need remove atom 66129 need remove atom 66130 need remove atom 66139 need remove atom 66141 need remove atom 66144 need remove atom 66196 need remove atom 66197 need remove atom 66199 need remove atom 66201 need remove atom 66204 need remove atom 66205 need remove atom 66206 need remove atom 66215 need remove atom 66217 need remove atom 66220 need remove atom 66272 need remove atom 66273 need remove atom 66275 need remove atom 66277 need remove atom 66280 need remove atom 66281 need remove atom 66282 need remove atom 66291 need remove atom 66293 need remove atom 66296 need remove atom 66348 need remove atom 66349 need remove atom 66351 need remove atom 66353 need remove atom 66356 need remove atom 66357 need remove atom 66358 need remove atom 66367 need remove atom 66369 need remove atom 66372 need remove atom 66424 need remove atom 66425 need remove atom 66427 need remove atom 66429 need remove atom 66432 need remove atom 66433 need remove atom 66434 need remove atom 66443 need remove atom 66445 need remove atom 66448 need remove atom 66500 need remove atom 66501 need remove atom 66503 need remove atom 66505 need remove atom 66508 need remove atom 66509 need remove atom 66510 need remove atom 66519 need remove atom 66521 need remove atom 66524 need remove atom 66576 need remove atom 66577 need remove atom 66579 need remove atom 66581 need remove atom 66584 need remove atom 66585 need remove atom 66586 need remove atom 66595 need remove atom 66597 need remove atom 66600 need remove atom 66652 need remove atom 66653 need remove atom 66655 need remove atom 66657 need remove atom 66660 need remove atom 66661 need remove atom 66662 need remove atom 66671 need remove atom 66673 need remove atom 66676 need remove atom 66728 need remove atom 66729 need remove atom 66731 need remove atom 66733 need remove atom 66736 need remove atom 66737 need remove atom 66738 need remove atom 66747 need remove atom 66749 need remove atom 66752 need remove atom 66804 need remove atom 66805 need remove atom 66807 need remove atom 66809 need remove atom 66812 need remove atom 66813 need remove atom 66814 need remove atom 66823 need remove atom 66825 need remove atom 66828 need remove atom 66880 need remove atom 66881 need remove atom 66883 need remove atom 66885 need remove atom 66888 need remove atom 66889 need remove atom 66890 need remove atom 66899 need remove atom 66901 need remove atom 66904 need remove atom 66956 need remove atom 66957 need remove atom 66959 need remove atom 66961 need remove atom 66964 need remove atom 66965 need remove atom 66966 need remove atom 66975 need remove atom 66977 need remove atom 66980 need remove atom 67032 need remove atom 67033 need remove atom 67035 need remove atom 67037 need remove atom 67040 need remove atom 67041 need remove atom 67042 need remove atom 67051 need remove atom 67053 need remove atom 67056 need remove atom 67108 need remove atom 67109 need remove atom 67111 need remove atom 67113 need remove atom 67116 need remove atom 67117 need remove atom 67118 need remove atom 67127 need remove atom 67129 need remove atom 67132 need remove atom 67184 need remove atom 67185 need remove atom 67187 need remove atom 67189 need remove atom 67192 need remove atom 67193 need remove atom 67194 need remove atom 67203 need remove atom 67205 need remove atom 67208 need remove atom 67260 need remove atom 67261 need remove atom 67263 need remove atom 67265 need remove atom 67268 need remove atom 67269 need remove atom 67270 need remove atom 67279 need remove atom 67281 need remove atom 67284 need remove atom 67336 need remove atom 67337 need remove atom 67339 need remove atom 67341 need remove atom 67344 need remove atom 67345 need remove atom 67346 need remove atom 67355 need remove atom 67357 need remove atom 67360 need remove atom 67412 need remove atom 67413 need remove atom 67415 need remove atom 67417 need remove atom 67420 need remove atom 67421 need remove atom 67422 need remove atom 67431 need remove atom 67433 need remove atom 67436 need remove atom 67488 need remove atom 67489 need remove atom 67491 need remove atom 67493 need remove atom 67496 need remove atom 67497 need remove atom 67498 need remove atom 67507 need remove atom 67509 need remove atom 67512 need remove atom 67564 need remove atom 67565 need remove atom 67567 need remove atom 67569 need remove atom 67572 need remove atom 67573 need remove atom 67574 need remove atom 67583 need remove atom 67585 need remove atom 67588 need remove atom 67640 need remove atom 67641 need remove atom 67643 need remove atom 67645 need remove atom 67648 need remove atom 67649 need remove atom 67650 need remove atom 67659 need remove atom 67661 need remove atom 67664 need remove atom 67716 need remove atom 67717 need remove atom 67719 need remove atom 67721 need remove atom 67724 need remove atom 67725 need remove atom 67726 need remove atom 67735 need remove atom 67737 need remove atom 67740 need remove atom 67792 need remove atom 67793 need remove atom 67795 need remove atom 67797 need remove atom 67800 need remove atom 67801 need remove atom 67802 need remove atom 67811 need remove atom 67813 need remove atom 67816 need remove atom 67868 need remove atom 67869 need remove atom 67871 need remove atom 67873 need remove atom 67876 need remove atom 67877 need remove atom 67878 need remove atom 67887 need remove atom 67889 need remove atom 67892 need remove atom 67944 need remove atom 67945 need remove atom 67947 need remove atom 67949 need remove atom 67952 need remove atom 67953 need remove atom 67954 need remove atom 67963 need remove atom 67965 need remove atom 67968 need remove atom 68020 need remove atom 68021 need remove atom 68023 need remove atom 68025 need remove atom 68028 need remove atom 68029 need remove atom 68030 need remove atom 68039 need remove atom 68041 need remove atom 68044 need remove atom 68096 need remove atom 68097 need remove atom 68099 need remove atom 68101 need remove atom 68104 need remove atom 68105 need remove atom 68106 need remove atom 68115 need remove atom 68117 need remove atom 68120 need remove atom 68172 need remove atom 68173 need remove atom 68175 need remove atom 68177 need remove atom 68180 need remove atom 68181 need remove atom 68182 need remove atom 68191 need remove atom 68193 need remove atom 68196 need remove atom 68248 need remove atom 68249 need remove atom 68251 need remove atom 68253 need remove atom 68256 need remove atom 68257 need remove atom 68258 need remove atom 68267 need remove atom 68269 need remove atom 68272 need remove atom 68324 need remove atom 68325 need remove atom 68327 need remove atom 68329 need remove atom 68332 need remove atom 68333 need remove atom 68334 need remove atom 68343 need remove atom 68345 need remove atom 68348 need remove atom 68400 need remove atom 68401 need remove atom 68403 need remove atom 68405 need remove atom 68408 need remove atom 68409 need remove atom 68410 need remove atom 68419 need remove atom 68421 need remove atom 68424 need remove atom 68476 need remove atom 68477 need remove atom 68479 need remove atom 68481 need remove atom 68484 need remove atom 68485 need remove atom 68486 need remove atom 68495 need remove atom 68497 need remove atom 68500 need remove atom 68552 need remove atom 68553 need remove atom 68555 need remove atom 68557 need remove atom 68560 need remove atom 68561 need remove atom 68562 need remove atom 68571 need remove atom 68573 need remove atom 68576 need remove atom 68628 need remove atom 68629 need remove atom 68631 need remove atom 68633 need remove atom 68636 need remove atom 68637 need remove atom 68638 need remove atom 68647 need remove atom 68649 need remove atom 68652 need remove atom 68704 need remove atom 68705 need remove atom 68707 need remove atom 68709 need remove atom 68712 need remove atom 68713 need remove atom 68714 need remove atom 68723 need remove atom 68725 need remove atom 68728 need remove atom 68780 need remove atom 68781 need remove atom 68783 need remove atom 68785 need remove atom 68788 need remove atom 68789 need remove atom 68790 need remove atom 68799 need remove atom 68801 need remove atom 68804 need remove atom 68856 need remove atom 68857 need remove atom 68859 need remove atom 68861 need remove atom 68864 need remove atom 68865 need remove atom 68866 need remove atom 68875 need remove atom 68877 need remove atom 68880 need remove atom 68932 need remove atom 68933 need remove atom 68935 need remove atom 68937 need remove atom 68940 need remove atom 68941 need remove atom 68942 need remove atom 68951 need remove atom 68953 need remove atom 68956 need remove atom 69008 need remove atom 69009 need remove atom 69011 need remove atom 69013 need remove atom 69016 need remove atom 69017 need remove atom 69018 need remove atom 69027 need remove atom 69029 need remove atom 69032 need remove atom 69084 need remove atom 69085 need remove atom 69087 need remove atom 69089 need remove atom 69092 need remove atom 69093 need remove atom 69094 need remove atom 69103 need remove atom 69105 need remove atom 69108 need remove atom 69160 need remove atom 69161 need remove atom 69163 need remove atom 69165 need remove atom 69168 need remove atom 69169 need remove atom 69170 need remove atom 69179 need remove atom 69181 need remove atom 69184 need remove atom 69236 need remove atom 69237 need remove atom 69239 need remove atom 69241 need remove atom 69244 need remove atom 69245 need remove atom 69246 need remove atom 69255 need remove atom 69257 need remove atom 69260 need remove atom 69312 need remove atom 69313 need remove atom 69315 need remove atom 69317 need remove atom 69320 need remove atom 69321 need remove atom 69322 need remove atom 69331 need remove atom 69333 need remove atom 69336 need remove atom 69388 need remove atom 69389 need remove atom 69391 need remove atom 69393 need remove atom 69396 need remove atom 69397 need remove atom 69398 need remove atom 69407 need remove atom 69409 need remove atom 69412 need remove atom 69464 need remove atom 69465 need remove atom 69467 need remove atom 69469 need remove atom 69472 need remove atom 69473 need remove atom 69474 need remove atom 69483 need remove atom 69485 need remove atom 69488 need remove atom 69540 need remove atom 69541 need remove atom 69543 need remove atom 69545 need remove atom 69548 need remove atom 69549 need remove atom 69550 need remove atom 69559 need remove atom 69561 need remove atom 69564 need remove atom 69616 need remove atom 69617 need remove atom 69619 need remove atom 69621 need remove atom 69624 need remove atom 69625 need remove atom 69626 need remove atom 69635 need remove atom 69637 need remove atom 69640 need remove atom 69692 need remove atom 69693 need remove atom 69695 need remove atom 69697 need remove atom 69700 need remove atom 69701 need remove atom 69702 need remove atom 69711 need remove atom 69713 need remove atom 69716 need remove atom 69768 need remove atom 69769 need remove atom 69771 need remove atom 69773 need remove atom 69776 need remove atom 69777 need remove atom 69778 need remove atom 69787 need remove atom 69789 need remove atom 69792 need remove atom 69844 need remove atom 69845 need remove atom 69847 need remove atom 69849 need remove atom 69852 need remove atom 69853 need remove atom 69854 need remove atom 69863 need remove atom 69865 need remove atom 69868 need remove atom 69920 need remove atom 69921 need remove atom 69923 need remove atom 69925 need remove atom 69928 need remove atom 69929 need remove atom 69930 need remove atom 69939 need remove atom 69941 need remove atom 69944 need remove atom 69996 need remove atom 69997 need remove atom 69999 need remove atom 70001 need remove atom 70004 need remove atom 70005 need remove atom 70006 need remove atom 70015 need remove atom 70017 need remove atom 70020 need remove atom 70072 need remove atom 70073 need remove atom 70075 need remove atom 70077 need remove atom 70080 need remove atom 70081 need remove atom 70082 need remove atom 70091 need remove atom 70093 need remove atom 70096 need remove atom 70148 need remove atom 70149 need remove atom 70151 need remove atom 70153 need remove atom 70156 need remove atom 70157 need remove atom 70158 need remove atom 70167 need remove atom 70169 need remove atom 70172 need remove atom 70224 need remove atom 70225 need remove atom 70227 need remove atom 70229 need remove atom 70232 need remove atom 70233 need remove atom 70234 need remove atom 70243 need remove atom 70245 need remove atom 70248 need remove atom 70300 need remove atom 70301 need remove atom 70303 need remove atom 70305 need remove atom 70308 need remove atom 70309 need remove atom 70310 need remove atom 70319 need remove atom 70321 need remove atom 70324 need remove atom 70376 need remove atom 70377 need remove atom 70379 need remove atom 70381 need remove atom 70384 need remove atom 70385 need remove atom 70386 need remove atom 70395 need remove atom 70397 need remove atom 70400 need remove atom 70452 need remove atom 70453 need remove atom 70455 need remove atom 70457 need remove atom 70460 need remove atom 70461 need remove atom 70462 need remove atom 70471 need remove atom 70473 need remove atom 70476 need remove atom 70528 need remove atom 70529 need remove atom 70531 need remove atom 70533 need remove atom 70536 need remove atom 70537 need remove atom 70538 need remove atom 70547 need remove atom 70549 need remove atom 70552 need remove atom 70604 need remove atom 70605 need remove atom 70607 need remove atom 70609 need remove atom 70612 need remove atom 70613 need remove atom 70614 need remove atom 70623 need remove atom 70625 need remove atom 70628 need remove atom 70680 need remove atom 70681 need remove atom 70683 need remove atom 70685 need remove atom 70688 need remove atom 70689 need remove atom 70690 need remove atom 70699 need remove atom 70701 need remove atom 70704 need remove atom 70756 need remove atom 70757 need remove atom 70759 need remove atom 70761 need remove atom 70764 need remove atom 70765 need remove atom 70766 need remove atom 70775 need remove atom 70777 need remove atom 70780 need remove atom 70832 need remove atom 70833 need remove atom 70835 need remove atom 70837 need remove atom 70840 need remove atom 70841 need remove atom 70842 need remove atom 70851 need remove atom 70853 need remove atom 70856 need remove atom 70908 need remove atom 70909 need remove atom 70911 need remove atom 70913 need remove atom 70916 need remove atom 70917 need remove atom 70918 need remove atom 70927 need remove atom 70929 need remove atom 70932 need remove atom 70984 need remove atom 70985 need remove atom 70987 need remove atom 70989 need remove atom 70992 need remove atom 70993 need remove atom 70994 need remove atom 71003 need remove atom 71005 need remove atom 71008 need remove atom 71060 need remove atom 71061 need remove atom 71063 need remove atom 71065 need remove atom 71068 need remove atom 71069 need remove atom 71070 need remove atom 71079 need remove atom 71081 need remove atom 71084 need remove atom 71136 need remove atom 71137 need remove atom 71139 need remove atom 71141 need remove atom 71144 need remove atom 71145 need remove atom 71146 need remove atom 71155 need remove atom 71157 need remove atom 71160 need remove atom 71212 need remove atom 71213 need remove atom 71215 need remove atom 71217 need remove atom 71220 need remove atom 71221 need remove atom 71222 need remove atom 71231 need remove atom 71233 need remove atom 71236 need remove atom 71288 need remove atom 71289 need remove atom 71291 need remove atom 71293 need remove atom 71296 need remove atom 71297 need remove atom 71298 need remove atom 71307 need remove atom 71309 need remove atom 71312 need remove atom 71364 need remove atom 71365 need remove atom 71367 need remove atom 71369 need remove atom 71372 need remove atom 71373 need remove atom 71374 need remove atom 71383 need remove atom 71385 need remove atom 71388 need remove atom 71440 need remove atom 71441 need remove atom 71443 need remove atom 71445 need remove atom 71448 need remove atom 71449 need remove atom 71450 need remove atom 71459 need remove atom 71461 need remove atom 71464 need remove atom 71516 need remove atom 71517 need remove atom 71519 need remove atom 71521 need remove atom 71524 need remove atom 71525 need remove atom 71526 need remove atom 71535 need remove atom 71537 need remove atom 71540 need remove atom 71592 need remove atom 71593 need remove atom 71595 need remove atom 71597 need remove atom 71600 need remove atom 71601 need remove atom 71602 need remove atom 71611 need remove atom 71613 need remove atom 71616 need remove atom 71668 need remove atom 71669 need remove atom 71671 need remove atom 71673 need remove atom 71676 need remove atom 71677 need remove atom 71678 need remove atom 71687 need remove atom 71689 need remove atom 71692 need remove atom 71744 need remove atom 71745 need remove atom 71747 need remove atom 71749 need remove atom 71752 need remove atom 71753 need remove atom 71754 need remove atom 71763 need remove atom 71765 need remove atom 71768 need remove atom 71820 need remove atom 71821 need remove atom 71823 need remove atom 71825 need remove atom 71828 need remove atom 71829 need remove atom 71830 need remove atom 71839 need remove atom 71841 need remove atom 71844 need remove atom 71896 need remove atom 71897 need remove atom 71899 need remove atom 71901 need remove atom 71904 need remove atom 71905 need remove atom 71906 need remove atom 71915 need remove atom 71917 need remove atom 71920 need remove atom 71972 need remove atom 71973 need remove atom 71975 need remove atom 71977 need remove atom 71980 need remove atom 71981 need remove atom 71982 need remove atom 71991 need remove atom 71993 need remove atom 71996 need remove atom 72048 need remove atom 72049 need remove atom 72067 need remove atom 72069 need remove atom 72072 need remove atom 72124 need remove atom 72125 need remove atom 72143 need remove atom 72145 need remove atom 72148 need remove atom 72200 need remove atom 72201 need remove atom 72219 need remove atom 72221 need remove atom 72224 [I] need removenum=825 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6702507240e-01 1.1610931932e-01 -3.1753209304e-01 dub= -3.8484711292e-01 1.1611173574e-01 3.2315161425e-01 duc= 3.6702612921e-01 -1.1756695318e-01 -3.1753311435e-01 [I] overall tilt ux= -7.5187218533e-01 2.4164172783e-06 6.4068370729e-01 uy= 1.0568091413e-06 -2.3367627250e-01 -1.0213082254e-06 [I] storedr[0]= -1.9005042422e-02 -7.3594627334e-04 -2.2250296510e-02 [I] originally 150480 atoms [I] insert 0 atoms [I] now 150480 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 150480 atoms [I] remove 825 atoms [I] now 149655 atoms [I] NP=149655 n=149655 [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 May 31 16:28:13 2023 CPU time spent: 12.758495 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 May 31 16:29:50 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 60 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=177840 [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) = 0.010121457489879 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.035087719298246 [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= 1.0121457490e-02 -0.0000000000e+00 -3.5087719298e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=1.793582e+02 pxpb=0.000000e+00 pypb=2.685761e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 85525 need remove atom 85527 need remove atom 85555 need remove atom 85557 need remove atom 85559 need remove atom 85601 need remove atom 85603 need remove atom 85631 need remove atom 85633 need remove atom 85635 need remove atom 85677 need remove atom 85679 need remove atom 85707 need remove atom 85709 need remove atom 85711 need remove atom 85753 need remove atom 85755 need remove atom 85767 need remove atom 85769 need remove atom 85772 need remove atom 85774 need remove atom 85783 need remove atom 85785 need remove atom 85787 need remove atom 85799 need remove atom 85829 need remove atom 85831 need remove atom 85843 need remove atom 85845 need remove atom 85848 need remove atom 85850 need remove atom 85859 need remove atom 85861 need remove atom 85863 need remove atom 85875 need remove atom 85905 need remove atom 85907 need remove atom 85919 need remove atom 85921 need remove atom 85924 need remove atom 85926 need remove atom 85935 need remove atom 85937 need remove atom 85939 need remove atom 85951 need remove atom 85981 need remove atom 85983 need remove atom 85995 need remove atom 85997 need remove atom 86000 need remove atom 86002 need remove atom 86011 need remove atom 86013 need remove atom 86015 need remove atom 86027 need remove atom 86057 need remove atom 86059 need remove atom 86071 need remove atom 86073 need remove atom 86076 need remove atom 86078 need remove atom 86087 need remove atom 86089 need remove atom 86091 need remove atom 86103 need remove atom 86133 need remove atom 86135 need remove atom 86147 need remove atom 86149 need remove atom 86152 need remove atom 86154 need remove atom 86163 need remove atom 86165 need remove atom 86167 need remove atom 86179 need remove atom 86209 need remove atom 86211 need remove atom 86223 need remove atom 86225 need remove atom 86228 need remove atom 86230 need remove atom 86239 need remove atom 86241 need remove atom 86243 need remove atom 86255 need remove atom 86285 need remove atom 86287 need remove atom 86299 need remove atom 86301 need remove atom 86304 need remove atom 86306 need remove atom 86315 need remove atom 86317 need remove atom 86319 need remove atom 86331 need remove atom 86361 need remove atom 86363 need remove atom 86375 need remove atom 86377 need remove atom 86380 need remove atom 86382 need remove atom 86391 need remove atom 86393 need remove atom 86395 need remove atom 86407 need remove atom 86437 need remove atom 86439 need remove atom 86451 need remove atom 86453 need remove atom 86456 need remove atom 86458 need remove atom 86467 need remove atom 86469 need remove atom 86471 need remove atom 86483 need remove atom 86513 need remove atom 86515 need remove atom 86527 need remove atom 86529 need remove atom 86532 need remove atom 86534 need remove atom 86543 need remove atom 86545 need remove atom 86547 need remove atom 86559 need remove atom 86589 need remove atom 86591 need remove atom 86603 need remove atom 86605 need remove atom 86608 need remove atom 86610 need remove atom 86619 need remove atom 86621 need remove atom 86623 need remove atom 86635 need remove atom 86665 need remove atom 86667 need remove atom 86679 need remove atom 86681 need remove atom 86684 need remove atom 86686 need remove atom 86695 need remove atom 86697 need remove atom 86699 need remove atom 86711 need remove atom 86741 need remove atom 86743 need remove atom 86755 need remove atom 86757 need remove atom 86760 need remove atom 86762 need remove atom 86771 need remove atom 86773 need remove atom 86775 need remove atom 86787 need remove atom 86817 need remove atom 86819 need remove atom 86831 need remove atom 86833 need remove atom 86836 need remove atom 86838 need remove atom 86847 need remove atom 86849 need remove atom 86851 need remove atom 86863 need remove atom 86893 need remove atom 86895 need remove atom 86907 need remove atom 86909 need remove atom 86912 need remove atom 86914 need remove atom 86923 need remove atom 86925 need remove atom 86927 need remove atom 86939 need remove atom 86969 need remove atom 86971 need remove atom 86983 need remove atom 86985 need remove atom 86988 need remove atom 86990 need remove atom 86999 need remove atom 87001 need remove atom 87003 need remove atom 87015 need remove atom 87045 need remove atom 87047 need remove atom 87059 need remove atom 87061 need remove atom 87064 need remove atom 87066 need remove atom 87075 need remove atom 87077 need remove atom 87079 need remove atom 87091 need remove atom 87121 need remove atom 87123 need remove atom 87135 need remove atom 87137 need remove atom 87140 need remove atom 87142 need remove atom 87151 need remove atom 87153 need remove atom 87155 need remove atom 87167 need remove atom 87197 need remove atom 87199 need remove atom 87211 need remove atom 87213 need remove atom 87216 need remove atom 87218 need remove atom 87227 need remove atom 87229 need remove atom 87231 need remove atom 87243 need remove atom 87273 need remove atom 87275 need remove atom 87287 need remove atom 87289 need remove atom 87292 need remove atom 87294 need remove atom 87303 need remove atom 87305 need remove atom 87307 need remove atom 87319 need remove atom 87349 need remove atom 87351 need remove atom 87363 need remove atom 87365 need remove atom 87368 need remove atom 87370 need remove atom 87379 need remove atom 87381 need remove atom 87383 need remove atom 87395 need remove atom 87425 need remove atom 87427 need remove atom 87439 need remove atom 87441 need remove atom 87444 need remove atom 87446 need remove atom 87455 need remove atom 87457 need remove atom 87459 need remove atom 87471 need remove atom 87501 need remove atom 87503 need remove atom 87515 need remove atom 87517 need remove atom 87520 need remove atom 87522 need remove atom 87531 need remove atom 87533 need remove atom 87535 need remove atom 87547 need remove atom 87577 need remove atom 87579 need remove atom 87591 need remove atom 87593 need remove atom 87596 need remove atom 87598 need remove atom 87607 need remove atom 87609 need remove atom 87611 need remove atom 87623 need remove atom 87653 need remove atom 87655 need remove atom 87667 need remove atom 87669 need remove atom 87672 need remove atom 87674 need remove atom 87683 need remove atom 87685 need remove atom 87687 need remove atom 87699 need remove atom 87729 need remove atom 87731 need remove atom 87743 need remove atom 87745 need remove atom 87748 need remove atom 87750 need remove atom 87759 need remove atom 87761 need remove atom 87763 need remove atom 87775 need remove atom 87805 need remove atom 87807 need remove atom 87819 need remove atom 87821 need remove atom 87824 need remove atom 87826 need remove atom 87835 need remove atom 87837 need remove atom 87839 need remove atom 87851 need remove atom 87881 need remove atom 87883 need remove atom 87895 need remove atom 87897 need remove atom 87900 need remove atom 87902 need remove atom 87911 need remove atom 87913 need remove atom 87915 need remove atom 87927 need remove atom 87957 need remove atom 87959 need remove atom 87971 need remove atom 87973 need remove atom 87976 need remove atom 87978 need remove atom 87987 need remove atom 87989 need remove atom 87991 need remove atom 88003 need remove atom 88033 need remove atom 88035 need remove atom 88047 need remove atom 88049 need remove atom 88052 need remove atom 88054 need remove atom 88063 need remove atom 88065 need remove atom 88067 need remove atom 88079 need remove atom 88109 need remove atom 88111 need remove atom 88123 need remove atom 88125 need remove atom 88128 need remove atom 88130 need remove atom 88139 need remove atom 88141 need remove atom 88143 need remove atom 88155 need remove atom 88185 need remove atom 88187 need remove atom 88199 need remove atom 88201 need remove atom 88204 need remove atom 88206 need remove atom 88215 need remove atom 88217 need remove atom 88219 need remove atom 88231 need remove atom 88261 need remove atom 88263 need remove atom 88275 need remove atom 88277 need remove atom 88280 need remove atom 88282 need remove atom 88291 need remove atom 88293 need remove atom 88295 need remove atom 88307 need remove atom 88337 need remove atom 88339 need remove atom 88351 need remove atom 88353 need remove atom 88356 need remove atom 88358 need remove atom 88367 need remove atom 88369 need remove atom 88371 need remove atom 88383 need remove atom 88413 need remove atom 88415 need remove atom 88427 need remove atom 88429 need remove atom 88432 need remove atom 88434 need remove atom 88443 need remove atom 88445 need remove atom 88447 need remove atom 88459 need remove atom 88489 need remove atom 88491 need remove atom 88503 need remove atom 88505 need remove atom 88508 need remove atom 88510 need remove atom 88519 need remove atom 88521 need remove atom 88523 need remove atom 88535 need remove atom 88565 need remove atom 88567 need remove atom 88579 need remove atom 88581 need remove atom 88584 need remove atom 88586 need remove atom 88595 need remove atom 88597 need remove atom 88599 need remove atom 88611 need remove atom 88641 need remove atom 88643 need remove atom 88655 need remove atom 88657 need remove atom 88660 need remove atom 88662 need remove atom 88671 need remove atom 88673 need remove atom 88675 need remove atom 88687 need remove atom 88717 need remove atom 88719 need remove atom 88731 need remove atom 88733 need remove atom 88736 need remove atom 88738 need remove atom 88747 need remove atom 88749 need remove atom 88751 need remove atom 88763 need remove atom 88793 need remove atom 88795 need remove atom 88807 need remove atom 88809 need remove atom 88812 need remove atom 88814 need remove atom 88823 need remove atom 88825 need remove atom 88827 need remove atom 88839 need remove atom 88869 need remove atom 88871 need remove atom 88883 need remove atom 88885 need remove atom 88888 need remove atom 88890 need remove atom 88899 need remove atom 88901 need remove atom 88903 need remove atom 88915 need remove atom 88945 need remove atom 88947 need remove atom 88959 need remove atom 88961 need remove atom 88964 need remove atom 88966 need remove atom 88975 need remove atom 88977 need remove atom 88979 need remove atom 88991 need remove atom 89021 need remove atom 89023 need remove atom 89035 need remove atom 89037 need remove atom 89040 need remove atom 89042 need remove atom 89051 need remove atom 89053 need remove atom 89055 need remove atom 89067 need remove atom 89097 need remove atom 89099 need remove atom 89111 need remove atom 89113 need remove atom 89116 need remove atom 89118 need remove atom 89127 need remove atom 89129 need remove atom 89131 need remove atom 89143 need remove atom 89173 need remove atom 89175 need remove atom 89187 need remove atom 89189 need remove atom 89192 need remove atom 89194 need remove atom 89203 need remove atom 89205 need remove atom 89207 need remove atom 89219 need remove atom 89249 need remove atom 89251 need remove atom 89263 need remove atom 89265 need remove atom 89268 need remove atom 89270 need remove atom 89279 need remove atom 89281 need remove atom 89283 need remove atom 89295 need remove atom 89325 need remove atom 89327 need remove atom 89339 need remove atom 89341 need remove atom 89344 need remove atom 89346 need remove atom 89355 need remove atom 89357 need remove atom 89359 need remove atom 89371 need remove atom 89401 need remove atom 89403 need remove atom 89415 need remove atom 89417 need remove atom 89420 need remove atom 89422 need remove atom 89431 need remove atom 89433 need remove atom 89435 need remove atom 89447 need remove atom 89477 need remove atom 89479 need remove atom 89491 need remove atom 89493 need remove atom 89496 need remove atom 89498 need remove atom 89507 need remove atom 89509 need remove atom 89511 need remove atom 89523 need remove atom 89553 need remove atom 89555 need remove atom 89567 need remove atom 89569 need remove atom 89572 need remove atom 89574 need remove atom 89583 need remove atom 89585 need remove atom 89587 need remove atom 89599 need remove atom 89629 need remove atom 89631 need remove atom 89643 need remove atom 89645 need remove atom 89648 need remove atom 89650 need remove atom 89659 need remove atom 89661 need remove atom 89663 need remove atom 89675 need remove atom 89705 need remove atom 89707 need remove atom 89719 need remove atom 89721 need remove atom 89724 need remove atom 89726 need remove atom 89735 need remove atom 89737 need remove atom 89739 need remove atom 89751 need remove atom 89781 need remove atom 89783 need remove atom 89795 need remove atom 89797 need remove atom 89800 need remove atom 89802 need remove atom 89811 need remove atom 89813 need remove atom 89815 need remove atom 89827 need remove atom 89857 need remove atom 89859 need remove atom 89871 need remove atom 89873 need remove atom 89876 need remove atom 89878 need remove atom 89887 need remove atom 89889 need remove atom 89891 need remove atom 89903 need remove atom 89933 need remove atom 89935 need remove atom 89947 need remove atom 89949 need remove atom 89952 need remove atom 89954 need remove atom 89963 need remove atom 89965 need remove atom 89967 need remove atom 89979 need remove atom 90009 need remove atom 90011 need remove atom 90023 need remove atom 90025 need remove atom 90028 need remove atom 90030 need remove atom 90039 need remove atom 90041 need remove atom 90043 need remove atom 90055 need remove atom 90085 need remove atom 90087 need remove atom 90099 need remove atom 90101 need remove atom 90104 need remove atom 90106 need remove atom 90115 need remove atom 90117 need remove atom 90119 need remove atom 90131 need remove atom 90161 need remove atom 90163 need remove atom 90175 need remove atom 90177 need remove atom 90180 need remove atom 90182 need remove atom 90191 need remove atom 90193 need remove atom 90195 need remove atom 90207 need remove atom 90237 need remove atom 90239 need remove atom 90251 need remove atom 90253 need remove atom 90256 need remove atom 90258 need remove atom 90267 need remove atom 90269 need remove atom 90271 need remove atom 90283 need remove atom 90313 need remove atom 90315 need remove atom 90327 need remove atom 90329 need remove atom 90332 need remove atom 90334 need remove atom 90343 need remove atom 90345 need remove atom 90347 need remove atom 90359 need remove atom 90389 need remove atom 90391 need remove atom 90403 need remove atom 90405 need remove atom 90408 need remove atom 90410 need remove atom 90419 need remove atom 90421 need remove atom 90423 need remove atom 90435 need remove atom 90465 need remove atom 90467 need remove atom 90479 need remove atom 90481 need remove atom 90484 need remove atom 90486 need remove atom 90495 need remove atom 90497 need remove atom 90499 need remove atom 90511 need remove atom 90541 need remove atom 90543 need remove atom 90555 need remove atom 90557 need remove atom 90560 need remove atom 90562 need remove atom 90571 need remove atom 90573 need remove atom 90575 need remove atom 90587 need remove atom 90617 need remove atom 90619 need remove atom 90631 need remove atom 90633 need remove atom 90636 need remove atom 90638 need remove atom 90647 need remove atom 90649 need remove atom 90651 need remove atom 90663 need remove atom 90693 need remove atom 90695 need remove atom 90707 need remove atom 90709 need remove atom 90712 need remove atom 90714 need remove atom 90723 need remove atom 90725 need remove atom 90727 need remove atom 90739 need remove atom 90769 need remove atom 90771 need remove atom 90783 need remove atom 90785 need remove atom 90788 need remove atom 90790 need remove atom 90799 need remove atom 90801 need remove atom 90803 need remove atom 90815 need remove atom 90845 need remove atom 90847 need remove atom 90859 need remove atom 90861 need remove atom 90864 need remove atom 90866 need remove atom 90875 need remove atom 90877 need remove atom 90879 need remove atom 90891 need remove atom 90921 need remove atom 90923 need remove atom 90935 need remove atom 90937 need remove atom 90940 need remove atom 90942 need remove atom 90951 need remove atom 90953 need remove atom 90955 need remove atom 90967 need remove atom 90997 need remove atom 90999 need remove atom 91011 need remove atom 91013 need remove atom 91016 need remove atom 91018 need remove atom 91027 need remove atom 91029 need remove atom 91031 need remove atom 91043 need remove atom 91073 need remove atom 91075 need remove atom 91087 need remove atom 91089 need remove atom 91092 need remove atom 91094 need remove atom 91103 need remove atom 91105 need remove atom 91107 need remove atom 91119 need remove atom 91149 need remove atom 91151 need remove atom 91163 need remove atom 91165 need remove atom 91168 need remove atom 91170 need remove atom 91179 need remove atom 91181 need remove atom 91183 need remove atom 91195 need remove atom 91225 need remove atom 91227 need remove atom 91239 need remove atom 91241 need remove atom 91244 need remove atom 91246 need remove atom 91255 need remove atom 91257 need remove atom 91259 need remove atom 91271 need remove atom 91301 need remove atom 91303 need remove atom 91315 need remove atom 91317 need remove atom 91320 need remove atom 91322 need remove atom 91331 need remove atom 91333 need remove atom 91335 need remove atom 91347 need remove atom 91377 need remove atom 91379 need remove atom 91391 need remove atom 91393 need remove atom 91396 need remove atom 91398 need remove atom 91407 need remove atom 91409 need remove atom 91411 need remove atom 91423 need remove atom 91453 need remove atom 91455 need remove atom 91467 need remove atom 91469 need remove atom 91472 need remove atom 91474 need remove atom 91483 need remove atom 91485 need remove atom 91487 need remove atom 91499 need remove atom 91529 need remove atom 91531 need remove atom 91543 need remove atom 91545 need remove atom 91548 need remove atom 91550 need remove atom 91559 need remove atom 91561 need remove atom 91563 need remove atom 91575 need remove atom 91605 need remove atom 91607 need remove atom 91619 need remove atom 91621 need remove atom 91624 need remove atom 91626 need remove atom 91635 need remove atom 91637 need remove atom 91639 need remove atom 91651 need remove atom 91681 need remove atom 91683 need remove atom 91695 need remove atom 91697 need remove atom 91700 need remove atom 91702 need remove atom 91711 need remove atom 91713 need remove atom 91715 need remove atom 91727 need remove atom 91757 need remove atom 91759 need remove atom 91771 need remove atom 91773 need remove atom 91776 need remove atom 91778 need remove atom 91787 need remove atom 91789 need remove atom 91791 need remove atom 91803 need remove atom 91833 need remove atom 91835 need remove atom 91847 need remove atom 91849 need remove atom 91852 need remove atom 91854 need remove atom 91863 need remove atom 91865 need remove atom 91867 need remove atom 91879 need remove atom 91909 need remove atom 91911 need remove atom 91923 need remove atom 91925 need remove atom 91928 need remove atom 91930 need remove atom 91939 need remove atom 91941 need remove atom 91943 need remove atom 91955 need remove atom 91985 need remove atom 91987 need remove atom 91999 need remove atom 92001 need remove atom 92004 need remove atom 92006 need remove atom 92015 need remove atom 92017 need remove atom 92019 need remove atom 92031 need remove atom 92061 need remove atom 92063 need remove atom 92075 need remove atom 92077 need remove atom 92080 need remove atom 92082 need remove atom 92091 need remove atom 92093 need remove atom 92095 need remove atom 92107 need remove atom 92137 need remove atom 92139 need remove atom 92151 need remove atom 92153 need remove atom 92156 need remove atom 92158 need remove atom 92167 need remove atom 92169 need remove atom 92171 need remove atom 92183 need remove atom 92213 need remove atom 92215 need remove atom 92227 need remove atom 92229 need remove atom 92232 need remove atom 92234 need remove atom 92243 need remove atom 92245 need remove atom 92247 need remove atom 92259 need remove atom 92289 need remove atom 92291 need remove atom 92303 need remove atom 92305 need remove atom 92308 need remove atom 92310 need remove atom 92319 need remove atom 92321 need remove atom 92323 need remove atom 92335 need remove atom 92379 need remove atom 92381 need remove atom 92384 need remove atom 92386 need remove atom 92411 need remove atom 92455 need remove atom 92457 need remove atom 92460 need remove atom 92462 need remove atom 92487 need remove atom 92531 need remove atom 92533 need remove atom 92536 need remove atom 92538 need remove atom 92563 [I] need removenum=900 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6767780933e-01 1.1588962576e-01 -3.1851411994e-01 dub= -3.8557079946e-01 1.1589212201e-01 3.2427966616e-01 duc= 3.6767886045e-01 -1.1736328665e-01 -3.1851514297e-01 [I] overall tilt ux= -7.5324860879e-01 2.4962534728e-06 6.4279378610e-01 uy= 1.0511162289e-06 -2.3325291241e-01 -1.0230215294e-06 [I] storedr[0]= -1.8395873974e-02 -7.4324375675e-04 -2.0021767171e-02 [I] originally 177840 atoms [I] insert 0 atoms [I] now 177840 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 177840 atoms [I] remove 900 atoms [I] now 176940 atoms [I] NP=176940 n=176940 [I] ASSIGN finalcnfile = dipole_5.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.5.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 May 31 16:30:07 2023 CPU time spent: 15.033207 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 May 31 16:32:44 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 65 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=207480 [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) = 0.0093984962406015 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.035087719298246 [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= 9.3984962406e-03 -0.0000000000e+00 -3.5087719298e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=1.931550e+02 pxpb=0.000000e+00 pypb=2.909575e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 92571 need remove atom 92573 need remove atom 92576 need remove atom 92577 need remove atom 92578 need remove atom 92647 need remove atom 92649 need remove atom 92652 need remove atom 92653 need remove atom 92654 need remove atom 92723 need remove atom 92725 need remove atom 92728 need remove atom 92729 need remove atom 92730 need remove atom 92796 need remove atom 92797 need remove atom 92799 need remove atom 92801 need remove atom 92804 need remove atom 92805 need remove atom 92806 need remove atom 92815 need remove atom 92817 need remove atom 92820 need remove atom 92872 need remove atom 92873 need remove atom 92875 need remove atom 92877 need remove atom 92880 need remove atom 92881 need remove atom 92882 need remove atom 92891 need remove atom 92893 need remove atom 92896 need remove atom 92948 need remove atom 92949 need remove atom 92951 need remove atom 92953 need remove atom 92956 need remove atom 92957 need remove atom 92958 need remove atom 92967 need remove atom 92969 need remove atom 92972 need remove atom 93024 need remove atom 93025 need remove atom 93027 need remove atom 93029 need remove atom 93032 need remove atom 93033 need remove atom 93034 need remove atom 93043 need remove atom 93045 need remove atom 93048 need remove atom 93100 need remove atom 93101 need remove atom 93103 need remove atom 93105 need remove atom 93108 need remove atom 93109 need remove atom 93110 need remove atom 93119 need remove atom 93121 need remove atom 93124 need remove atom 93176 need remove atom 93177 need remove atom 93179 need remove atom 93181 need remove atom 93184 need remove atom 93185 need remove atom 93186 need remove atom 93195 need remove atom 93197 need remove atom 93200 need remove atom 93252 need remove atom 93253 need remove atom 93255 need remove atom 93257 need remove atom 93260 need remove atom 93261 need remove atom 93262 need remove atom 93271 need remove atom 93273 need remove atom 93276 need remove atom 93328 need remove atom 93329 need remove atom 93331 need remove atom 93333 need remove atom 93336 need remove atom 93337 need remove atom 93338 need remove atom 93347 need remove atom 93349 need remove atom 93352 need remove atom 93404 need remove atom 93405 need remove atom 93407 need remove atom 93409 need remove atom 93412 need remove atom 93413 need remove atom 93414 need remove atom 93423 need remove atom 93425 need remove atom 93428 need remove atom 93480 need remove atom 93481 need remove atom 93483 need remove atom 93485 need remove atom 93488 need remove atom 93489 need remove atom 93490 need remove atom 93499 need remove atom 93501 need remove atom 93504 need remove atom 93556 need remove atom 93557 need remove atom 93559 need remove atom 93561 need remove atom 93564 need remove atom 93565 need remove atom 93566 need remove atom 93575 need remove atom 93577 need remove atom 93580 need remove atom 93632 need remove atom 93633 need remove atom 93635 need remove atom 93637 need remove atom 93640 need remove atom 93641 need remove atom 93642 need remove atom 93651 need remove atom 93653 need remove atom 93656 need remove atom 93708 need remove atom 93709 need remove atom 93711 need remove atom 93713 need remove atom 93716 need remove atom 93717 need remove atom 93718 need remove atom 93727 need remove atom 93729 need remove atom 93732 need remove atom 93784 need remove atom 93785 need remove atom 93787 need remove atom 93789 need remove atom 93792 need remove atom 93793 need remove atom 93794 need remove atom 93803 need remove atom 93805 need remove atom 93808 need remove atom 93860 need remove atom 93861 need remove atom 93863 need remove atom 93865 need remove atom 93868 need remove atom 93869 need remove atom 93870 need remove atom 93879 need remove atom 93881 need remove atom 93884 need remove atom 93936 need remove atom 93937 need remove atom 93939 need remove atom 93941 need remove atom 93944 need remove atom 93945 need remove atom 93946 need remove atom 93955 need remove atom 93957 need remove atom 93960 need remove atom 94012 need remove atom 94013 need remove atom 94015 need remove atom 94017 need remove atom 94020 need remove atom 94021 need remove atom 94022 need remove atom 94031 need remove atom 94033 need remove atom 94036 need remove atom 94088 need remove atom 94089 need remove atom 94091 need remove atom 94093 need remove atom 94096 need remove atom 94097 need remove atom 94098 need remove atom 94107 need remove atom 94109 need remove atom 94112 need remove atom 94164 need remove atom 94165 need remove atom 94167 need remove atom 94169 need remove atom 94172 need remove atom 94173 need remove atom 94174 need remove atom 94183 need remove atom 94185 need remove atom 94188 need remove atom 94240 need remove atom 94241 need remove atom 94243 need remove atom 94245 need remove atom 94248 need remove atom 94249 need remove atom 94250 need remove atom 94259 need remove atom 94261 need remove atom 94264 need remove atom 94316 need remove atom 94317 need remove atom 94319 need remove atom 94321 need remove atom 94324 need remove atom 94325 need remove atom 94326 need remove atom 94335 need remove atom 94337 need remove atom 94340 need remove atom 94392 need remove atom 94393 need remove atom 94395 need remove atom 94397 need remove atom 94400 need remove atom 94401 need remove atom 94402 need remove atom 94411 need remove atom 94413 need remove atom 94416 need remove atom 94468 need remove atom 94469 need remove atom 94471 need remove atom 94473 need remove atom 94476 need remove atom 94477 need remove atom 94478 need remove atom 94487 need remove atom 94489 need remove atom 94492 need remove atom 94544 need remove atom 94545 need remove atom 94547 need remove atom 94549 need remove atom 94552 need remove atom 94553 need remove atom 94554 need remove atom 94563 need remove atom 94565 need remove atom 94568 need remove atom 94620 need remove atom 94621 need remove atom 94623 need remove atom 94625 need remove atom 94628 need remove atom 94629 need remove atom 94630 need remove atom 94639 need remove atom 94641 need remove atom 94644 need remove atom 94696 need remove atom 94697 need remove atom 94699 need remove atom 94701 need remove atom 94704 need remove atom 94705 need remove atom 94706 need remove atom 94715 need remove atom 94717 need remove atom 94720 need remove atom 94772 need remove atom 94773 need remove atom 94775 need remove atom 94777 need remove atom 94780 need remove atom 94781 need remove atom 94782 need remove atom 94791 need remove atom 94793 need remove atom 94796 need remove atom 94848 need remove atom 94849 need remove atom 94851 need remove atom 94853 need remove atom 94856 need remove atom 94857 need remove atom 94858 need remove atom 94867 need remove atom 94869 need remove atom 94872 need remove atom 94924 need remove atom 94925 need remove atom 94927 need remove atom 94929 need remove atom 94932 need remove atom 94933 need remove atom 94934 need remove atom 94943 need remove atom 94945 need remove atom 94948 need remove atom 95000 need remove atom 95001 need remove atom 95003 need remove atom 95005 need remove atom 95008 need remove atom 95009 need remove atom 95010 need remove atom 95019 need remove atom 95021 need remove atom 95024 need remove atom 95076 need remove atom 95077 need remove atom 95079 need remove atom 95081 need remove atom 95084 need remove atom 95085 need remove atom 95086 need remove atom 95095 need remove atom 95097 need remove atom 95100 need remove atom 95152 need remove atom 95153 need remove atom 95155 need remove atom 95157 need remove atom 95160 need remove atom 95161 need remove atom 95162 need remove atom 95171 need remove atom 95173 need remove atom 95176 need remove atom 95228 need remove atom 95229 need remove atom 95231 need remove atom 95233 need remove atom 95236 need remove atom 95237 need remove atom 95238 need remove atom 95247 need remove atom 95249 need remove atom 95252 need remove atom 95304 need remove atom 95305 need remove atom 95307 need remove atom 95309 need remove atom 95312 need remove atom 95313 need remove atom 95314 need remove atom 95323 need remove atom 95325 need remove atom 95328 need remove atom 95380 need remove atom 95381 need remove atom 95383 need remove atom 95385 need remove atom 95388 need remove atom 95389 need remove atom 95390 need remove atom 95399 need remove atom 95401 need remove atom 95404 need remove atom 95456 need remove atom 95457 need remove atom 95459 need remove atom 95461 need remove atom 95464 need remove atom 95465 need remove atom 95466 need remove atom 95475 need remove atom 95477 need remove atom 95480 need remove atom 95532 need remove atom 95533 need remove atom 95535 need remove atom 95537 need remove atom 95540 need remove atom 95541 need remove atom 95542 need remove atom 95551 need remove atom 95553 need remove atom 95556 need remove atom 95608 need remove atom 95609 need remove atom 95611 need remove atom 95613 need remove atom 95616 need remove atom 95617 need remove atom 95618 need remove atom 95627 need remove atom 95629 need remove atom 95632 need remove atom 95684 need remove atom 95685 need remove atom 95687 need remove atom 95689 need remove atom 95692 need remove atom 95693 need remove atom 95694 need remove atom 95703 need remove atom 95705 need remove atom 95708 need remove atom 95760 need remove atom 95761 need remove atom 95763 need remove atom 95765 need remove atom 95768 need remove atom 95769 need remove atom 95770 need remove atom 95779 need remove atom 95781 need remove atom 95784 need remove atom 95836 need remove atom 95837 need remove atom 95839 need remove atom 95841 need remove atom 95844 need remove atom 95845 need remove atom 95846 need remove atom 95855 need remove atom 95857 need remove atom 95860 need remove atom 95912 need remove atom 95913 need remove atom 95915 need remove atom 95917 need remove atom 95920 need remove atom 95921 need remove atom 95922 need remove atom 95931 need remove atom 95933 need remove atom 95936 need remove atom 95988 need remove atom 95989 need remove atom 95991 need remove atom 95993 need remove atom 95996 need remove atom 95997 need remove atom 95998 need remove atom 96007 need remove atom 96009 need remove atom 96012 need remove atom 96064 need remove atom 96065 need remove atom 96067 need remove atom 96069 need remove atom 96072 need remove atom 96073 need remove atom 96074 need remove atom 96083 need remove atom 96085 need remove atom 96088 need remove atom 96140 need remove atom 96141 need remove atom 96143 need remove atom 96145 need remove atom 96148 need remove atom 96149 need remove atom 96150 need remove atom 96159 need remove atom 96161 need remove atom 96164 need remove atom 96216 need remove atom 96217 need remove atom 96219 need remove atom 96221 need remove atom 96224 need remove atom 96225 need remove atom 96226 need remove atom 96235 need remove atom 96237 need remove atom 96240 need remove atom 96292 need remove atom 96293 need remove atom 96295 need remove atom 96297 need remove atom 96300 need remove atom 96301 need remove atom 96302 need remove atom 96311 need remove atom 96313 need remove atom 96316 need remove atom 96368 need remove atom 96369 need remove atom 96371 need remove atom 96373 need remove atom 96376 need remove atom 96377 need remove atom 96378 need remove atom 96387 need remove atom 96389 need remove atom 96392 need remove atom 96444 need remove atom 96445 need remove atom 96447 need remove atom 96449 need remove atom 96452 need remove atom 96453 need remove atom 96454 need remove atom 96463 need remove atom 96465 need remove atom 96468 need remove atom 96520 need remove atom 96521 need remove atom 96523 need remove atom 96525 need remove atom 96528 need remove atom 96529 need remove atom 96530 need remove atom 96539 need remove atom 96541 need remove atom 96544 need remove atom 96596 need remove atom 96597 need remove atom 96599 need remove atom 96601 need remove atom 96604 need remove atom 96605 need remove atom 96606 need remove atom 96615 need remove atom 96617 need remove atom 96620 need remove atom 96672 need remove atom 96673 need remove atom 96675 need remove atom 96677 need remove atom 96680 need remove atom 96681 need remove atom 96682 need remove atom 96691 need remove atom 96693 need remove atom 96696 need remove atom 96748 need remove atom 96749 need remove atom 96751 need remove atom 96753 need remove atom 96756 need remove atom 96757 need remove atom 96758 need remove atom 96767 need remove atom 96769 need remove atom 96772 need remove atom 96824 need remove atom 96825 need remove atom 96827 need remove atom 96829 need remove atom 96832 need remove atom 96833 need remove atom 96834 need remove atom 96843 need remove atom 96845 need remove atom 96848 need remove atom 96900 need remove atom 96901 need remove atom 96903 need remove atom 96905 need remove atom 96908 need remove atom 96909 need remove atom 96910 need remove atom 96919 need remove atom 96921 need remove atom 96924 need remove atom 96976 need remove atom 96977 need remove atom 96979 need remove atom 96981 need remove atom 96984 need remove atom 96985 need remove atom 96986 need remove atom 96995 need remove atom 96997 need remove atom 97000 need remove atom 97052 need remove atom 97053 need remove atom 97055 need remove atom 97057 need remove atom 97060 need remove atom 97061 need remove atom 97062 need remove atom 97071 need remove atom 97073 need remove atom 97076 need remove atom 97128 need remove atom 97129 need remove atom 97131 need remove atom 97133 need remove atom 97136 need remove atom 97137 need remove atom 97138 need remove atom 97147 need remove atom 97149 need remove atom 97152 need remove atom 97204 need remove atom 97205 need remove atom 97207 need remove atom 97209 need remove atom 97212 need remove atom 97213 need remove atom 97214 need remove atom 97223 need remove atom 97225 need remove atom 97228 need remove atom 97280 need remove atom 97281 need remove atom 97283 need remove atom 97285 need remove atom 97288 need remove atom 97289 need remove atom 97290 need remove atom 97299 need remove atom 97301 need remove atom 97304 need remove atom 97356 need remove atom 97357 need remove atom 97359 need remove atom 97361 need remove atom 97364 need remove atom 97365 need remove atom 97366 need remove atom 97375 need remove atom 97377 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100026 need remove atom 100035 need remove atom 100037 need remove atom 100040 [I] need removenum=975 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6823003822e-01 1.1570240743e-01 -3.1934850230e-01 dub= -3.8618186338e-01 1.1570497040e-01 3.2523788047e-01 duc= 3.6823108444e-01 -1.1718970649e-01 -3.1934952672e-01 [I] overall tilt ux= -7.5441190161e-01 2.5629730003e-06 6.4458638278e-01 uy= 1.0462135094e-06 -2.3289211392e-01 -1.0244159466e-06 [I] storedr[0]= -1.7852497057e-02 -7.4947936446e-04 -1.8138688588e-02 [I] originally 207480 atoms [I] insert 0 atoms [I] now 207480 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 207480 atoms [I] remove 975 atoms [I] now 206505 atoms [I] NP=206505 n=206505 [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 May 31 16:33:04 2023 CPU time spent: 17.578534 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 May 31 16:35:59 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 69 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=314640 [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) = 0.0087719298245614 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.026315789473684 [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= 8.7719298246e-03 -0.0000000000e+00 -2.6315789474e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=2.069518e+02 pxpb=0.000000e+00 pypb=3.088625e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 152025 need remove atom 152027 need remove atom 152055 need remove atom 152057 need remove atom 152060 need remove atom 152101 need remove atom 152103 need remove atom 152131 need remove atom 152133 need remove atom 152136 need remove atom 152177 need remove atom 152179 need remove atom 152207 need remove atom 152209 need remove atom 152212 need remove atom 152253 need remove atom 152255 need remove atom 152283 need remove atom 152285 need remove atom 152288 need remove atom 152329 need remove atom 152331 need remove atom 152343 need remove atom 152346 need remove atom 152348 need remove atom 152350 need remove atom 152359 need remove atom 152361 need remove atom 152364 need remove atom 152375 need remove atom 152405 need remove atom 152407 need remove atom 152419 need remove atom 152422 need remove atom 152424 need remove atom 152426 need remove atom 152435 need remove atom 152437 need remove atom 152440 need remove atom 152451 need remove atom 152481 need remove atom 152483 need remove atom 152495 need remove atom 152498 need remove atom 152500 need remove atom 152502 need remove atom 152511 need remove atom 152513 need remove atom 152516 need remove atom 152527 need remove atom 152557 need remove atom 152559 need remove atom 152571 need remove atom 152574 need remove atom 152576 need remove atom 152578 need remove atom 152587 need remove atom 152589 need remove atom 152592 need remove atom 152603 need remove atom 152633 need remove atom 152635 need remove atom 152647 need remove atom 152650 need remove atom 152652 need remove atom 152654 need remove atom 152663 need remove atom 152665 need remove atom 152668 need remove atom 152679 need remove atom 152709 need remove atom 152711 need remove atom 152723 need remove atom 152726 need remove atom 152728 need remove atom 152730 need remove atom 152739 need remove atom 152741 need remove atom 152744 need remove atom 152755 need remove atom 152785 need remove atom 152787 need remove atom 152799 need remove atom 152802 need remove atom 152804 need remove atom 152806 need remove atom 152815 need remove atom 152817 need remove atom 152820 need remove atom 152831 need remove atom 152861 need remove atom 152863 need remove atom 152875 need remove atom 152878 need remove atom 152880 need remove atom 152882 need remove atom 152891 need remove atom 152893 need remove atom 152896 need remove atom 152907 need remove atom 152937 need remove atom 152939 need remove atom 152951 need remove atom 152954 need remove atom 152956 need remove atom 152958 need remove atom 152967 need remove atom 152969 need remove atom 152972 need remove atom 152983 need remove atom 153013 need remove atom 153015 need remove atom 153027 need remove atom 153030 need remove atom 153032 need remove atom 153034 need remove atom 153043 need remove atom 153045 need remove atom 153048 need remove atom 153059 need remove atom 153089 need remove atom 153091 need remove atom 153103 need remove atom 153106 need remove atom 153108 need remove atom 153110 need remove atom 153119 need remove atom 153121 need remove atom 153124 need remove atom 153135 need remove atom 153165 need remove atom 153167 need remove atom 153179 need remove atom 153182 need remove atom 153184 need remove atom 153186 need remove atom 153195 need remove atom 153197 need remove atom 153200 need remove atom 153211 need remove atom 153241 need remove atom 153243 need remove atom 153255 need remove atom 153258 need remove atom 153260 need remove atom 153262 need remove atom 153271 need remove atom 153273 need remove atom 153276 need remove atom 153287 need remove atom 153317 need remove atom 153319 need remove atom 153331 need remove atom 153334 need remove atom 153336 need remove atom 153338 need remove atom 153347 need remove atom 153349 need remove atom 153352 need remove atom 153363 need remove atom 153393 need remove atom 153395 need remove atom 153407 need remove atom 153410 need remove atom 153412 need remove atom 153414 need remove atom 153423 need remove atom 153425 need remove atom 153428 need remove atom 153439 need remove atom 153469 need remove atom 153471 need remove atom 153483 need remove atom 153486 need remove atom 153488 need remove atom 153490 need remove atom 153499 need remove atom 153501 need remove atom 153504 need remove atom 153515 need remove atom 153545 need remove atom 153547 need remove atom 153559 need remove atom 153562 need remove atom 153564 need remove atom 153566 need remove atom 153575 need remove atom 153577 need remove atom 153580 need remove atom 153591 need remove atom 153621 need remove atom 153623 need remove atom 153635 need remove atom 153638 need remove atom 153640 need remove atom 153642 need remove atom 153651 need remove atom 153653 need remove atom 153656 need remove atom 153667 need remove atom 153697 need remove atom 153699 need remove atom 153711 need remove atom 153714 need remove atom 153716 need remove atom 153718 need remove atom 153727 need remove atom 153729 need remove atom 153732 need remove atom 153743 need remove atom 153773 need remove atom 153775 need remove atom 153787 need remove atom 153790 need remove atom 153792 need remove atom 153794 need remove atom 153803 need remove atom 153805 need remove atom 153808 need remove atom 153819 need remove atom 153849 need remove atom 153851 need remove atom 153863 need remove atom 153866 need remove atom 153868 need remove atom 153870 need remove atom 153879 need remove atom 153881 need remove atom 153884 need remove atom 153895 need remove atom 153925 need remove atom 153927 need remove atom 153939 need remove atom 153942 need remove atom 153944 need remove atom 153946 need remove atom 153955 need remove atom 153957 need remove atom 153960 need remove atom 153971 need remove atom 154001 need remove atom 154003 need remove atom 154015 need remove atom 154018 need remove atom 154020 need remove atom 154022 need remove atom 154031 need remove atom 154033 need remove atom 154036 need remove atom 154047 need remove atom 154077 need remove atom 154079 need remove atom 154091 need remove atom 154094 need remove atom 154096 need remove atom 154098 need remove atom 154107 need remove atom 154109 need remove atom 154112 need remove atom 154123 need remove atom 154153 need remove atom 154155 need remove atom 154167 need remove atom 154170 need remove atom 154172 need remove atom 154174 need remove atom 154183 need remove atom 154185 need remove atom 154188 need remove atom 154199 need remove atom 154229 need remove atom 154231 need remove atom 154243 need remove atom 154246 need remove atom 154248 need remove atom 154250 need remove atom 154259 need remove atom 154261 need remove atom 154264 need remove atom 154275 need remove atom 154305 need remove atom 154307 need remove atom 154319 need remove atom 154322 need remove atom 154324 need remove atom 154326 need remove atom 154335 need remove atom 154337 need remove atom 154340 need remove atom 154351 need remove atom 154381 need remove atom 154383 need remove atom 154395 need remove atom 154398 need remove atom 154400 need remove atom 154402 need remove atom 154411 need remove atom 154413 need remove atom 154416 need remove atom 154427 need remove atom 154457 need remove atom 154459 need remove atom 154471 need remove atom 154474 need remove atom 154476 need remove atom 154478 need remove atom 154487 need remove atom 154489 need remove atom 154492 need remove atom 154503 need remove atom 154533 need remove atom 154535 need remove atom 154547 need remove atom 154550 need remove atom 154552 need remove atom 154554 need remove atom 154563 need remove atom 154565 need remove atom 154568 need remove atom 154579 need remove atom 154609 need remove atom 154611 need remove atom 154623 need remove atom 154626 need remove atom 154628 need remove atom 154630 need remove atom 154639 need remove atom 154641 need remove atom 154644 need remove atom 154655 need remove atom 154685 need remove atom 154687 need remove atom 154699 need remove atom 154702 need remove atom 154704 need remove atom 154706 need remove atom 154715 need remove atom 154717 need remove atom 154720 need remove atom 154731 need remove atom 154761 need remove atom 154763 need remove atom 154775 need remove atom 154778 need remove atom 154780 need remove atom 154782 need remove atom 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162375 need remove atom 162378 need remove atom 162380 need remove atom 162382 need remove atom 162391 need remove atom 162393 need remove atom 162396 need remove atom 162407 need remove atom 162437 need remove atom 162439 need remove atom 162451 need remove atom 162454 need remove atom 162456 need remove atom 162458 need remove atom 162467 need remove atom 162469 need remove atom 162472 need remove atom 162483 need remove atom 162513 need remove atom 162515 need remove atom 162527 need remove atom 162530 need remove atom 162532 need remove atom 162534 need remove atom 162543 need remove atom 162545 need remove atom 162548 need remove atom 162559 need remove atom 162589 need remove atom 162591 need remove atom 162603 need remove atom 162606 need remove atom 162608 need remove atom 162610 need remove atom 162619 need remove atom 162621 need remove atom 162624 need remove atom 162635 [I] need removenum=1380 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6736564348e-01 1.1599490901e-01 -3.1804390684e-01 dub= -3.8522489133e-01 1.1599736721e-01 3.2373957062e-01 duc= 3.6736669734e-01 -1.1746089252e-01 -3.1804492905e-01 [I] overall tilt ux= -7.5259053482e-01 2.4582022862e-06 6.4178347746e-01 uy= 1.0538526282e-06 -2.3345580153e-01 -1.0222108736e-06 [I] storedr[0]= -1.7064549231e-02 -7.3862252749e-04 -1.7283649155e-02 [I] originally 314640 atoms [I] insert 0 atoms [I] now 314640 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 314640 atoms [I] remove 1380 atoms [I] now 313260 atoms [I] NP=313260 n=313260 [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 May 31 16:36:29 2023 CPU time spent: 26.669092 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 May 31 16:40:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 17 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 79 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=408272 [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) = 0.0077399380804954 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.026315789473684 [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= 7.7399380805e-03 -0.0000000000e+00 -2.6315789474e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=2.345454e+02 pxpb=0.000000e+00 pypb=3.536252e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 198233 need remove atom 198235 need remove atom 198247 need remove atom 198250 need remove atom 198252 need remove atom 198254 need remove atom 198263 need remove atom 198265 need remove atom 198268 need remove atom 198279 need remove atom 198309 need remove atom 198311 need remove atom 198323 need remove atom 198326 need remove 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remove atom 210013 need remove atom 210015 need remove atom 210027 need remove atom 210030 need remove atom 210032 need remove atom 210034 need remove atom 210043 need remove atom 210045 need remove atom 210048 need remove atom 210059 need remove atom 210103 need remove atom 210106 need remove atom 210108 need remove atom 210110 need remove atom 210135 need remove atom 210179 need remove atom 210182 need remove atom 210184 need remove atom 210186 need remove atom 210211 need remove atom 210255 need remove atom 210258 need remove atom 210260 need remove atom 210262 need remove atom 210287 need remove atom 210331 need remove atom 210334 need remove atom 210336 need remove atom 210338 need remove atom 210363 [I] need removenum=1580 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6831391321e-01 1.1567386377e-01 -3.1947552017e-01 dub= -3.8627457810e-01 1.1567643681e-01 3.2538372943e-01 duc= 3.6831495867e-01 -1.1716324061e-01 -3.1947654479e-01 [I] overall tilt ux= -7.5458849131e-01 2.5730392876e-06 6.4485924960e-01 uy= 1.0454619419e-06 -2.3283710438e-01 -1.0246232610e-06 [I] storedr[0]= -1.6305419089e-02 -7.4944809721e-04 -1.4513920313e-02 [I] originally 408272 atoms [I] insert 0 atoms [I] now 408272 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 408272 atoms [I] remove 1580 atoms [I] now 406692 atoms [I] NP=406692 n=406692 [I] ASSIGN finalcnfile = dipole_7.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.0.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 May 31 16:41:34 2023 CPU time spent: 34.752020 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 May 31 16:48:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 18 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 83 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=454176 [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) = 0.0073099415204678 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.026315789473684 [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= 7.3099415205e-03 -0.0000000000e+00 -2.6315789474e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=2.483422e+02 pxpb=0.000000e+00 pypb=3.715303e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 208240 need remove atom 208243 need remove atom 208246 need remove atom 208248 need remove atom 208249 need remove atom 208257 need remove atom 208259 need remove atom 208262 need remove atom 208264 need remove atom 208276 need remove atom 208316 need remove atom 208319 need remove atom 208322 need remove atom 208324 need remove 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220327 need remove atom 220330 need remove atom 220332 need remove atom 220333 need remove atom 220341 need remove atom 220343 need remove atom 220346 need remove atom 220348 need remove atom 220360 need remove atom 220400 need remove atom 220403 need remove atom 220406 need remove atom 220408 need remove atom 220409 need remove atom 220417 need remove atom 220419 need remove atom 220422 need remove atom 220424 need remove atom 220436 need remove atom 220476 need remove atom 220479 need remove atom 220482 need remove atom 220484 need remove atom 220485 need remove atom 220493 need remove atom 220495 need remove atom 220498 need remove atom 220500 need remove atom 220512 need remove atom 220552 need remove atom 220555 need remove atom 220558 need remove atom 220560 need remove atom 220561 need remove atom 220569 need remove atom 220571 need remove atom 220574 need remove atom 220576 need remove atom 220588 need remove atom 220628 need remove atom 220631 need remove atom 220634 need remove atom 220636 need remove atom 220637 need remove atom 220645 need remove atom 220647 need remove atom 220650 need remove atom 220652 need remove atom 220664 need remove atom 220704 need remove atom 220721 need remove atom 220723 need remove atom 220726 need remove atom 220728 need remove atom 220780 need remove atom 220797 need remove atom 220799 need remove atom 220802 need remove atom 220804 need remove atom 220856 need remove atom 220873 need remove atom 220875 need remove atom 220878 need remove atom 220880 need remove atom 220932 need remove atom 220949 need remove atom 220951 need remove atom 220954 need remove atom 220956 [I] need removenum=1660 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6759130802e-01 1.1591883952e-01 -3.1838371919e-01 dub= -3.8547498296e-01 1.1592132526e-01 3.2412989234e-01 duc= 3.6759235989e-01 -1.1739037070e-01 -3.1838474198e-01 [I] overall tilt ux= -7.5306629098e-01 2.4857335148e-06 6.4251361153e-01 uy= 1.0518770212e-06 -2.3330921022e-01 -1.0227985077e-06 [I] storedr[0]= -1.5754139603e-02 -7.4033195564e-04 -1.3929184435e-02 [I] originally 454176 atoms [I] insert 0 atoms [I] now 454176 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 454176 atoms [I] remove 1660 atoms [I] now 452516 atoms [I] NP=452516 n=452516 [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 May 31 16:48:58 2023 CPU time spent: 38.621505 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 May 31 16:56:59 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999726892 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 19 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 88 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 6 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 1 -3 1 1 1 0 6]; basis=[ 0.868421 0 0.105263 0 0 0.921053 0 0.263158 0 1 0.973684 0 0.421053 0 2 0.842105 0.5 0.0263158 0 3 0.710526 0.5 0.131579 0 4 0.894737 0.5 0.184211 0 5 0.763158 0.5 0.289474 0 6 0.947368 0.5 0.342105 0 7 0.815789 0.5 0.447368 0 8 0.868421 0.5 0.605263 0 9 0.921053 0.5 0.763158 0 10 0.973684 0.5 0.921053 0 11 0.5 0 0 0 12 0.684211 0 0.0526316 0 13 0.552632 0 0.157895 0 14 0.736842 0 0.210526 0 15 0.605263 0 0.315789 0 16 0.789474 0 0.368421 0 17 0.657895 0 0.473684 0 18 0.842105 0 0.526316 0 19 0.710526 0 0.631579 0 20 0.894737 0 0.684211 0 21 0.763158 0 0.789474 0 22 0.947368 0 0.842105 0 23 0.815789 0 0.947368 0 24 0.342105 0.5 0.0263158 0 25 0.526316 0.5 0.0789474 0 26 0.394737 0.5 0.184211 0 27 0.578947 0.5 0.236842 0 28 0.447368 0.5 0.342105 0 29 0.631579 0.5 0.394737 0 30 0.5 0.5 0.5 0 31 0.684211 0.5 0.552632 0 32 0.552632 0.5 0.657895 0 33 0.736842 0.5 0.710526 0 34 0.605263 0.5 0.815789 0 35 0.789474 0.5 0.868421 0 36 0.657895 0.5 0.973684 0 37 0.184211 0 0.0526316 0 38 0.368421 0 0.105263 0 39 0.236842 0 0.210526 0 40 0.421053 0 0.263158 0 41 0.289474 0 0.368421 0 42 0.473684 0 0.421053 0 43 0.342105 0 0.526316 0 44 0.526316 0 0.578947 0 45 0.394737 0 0.684211 0 46 0.578947 0 0.736842 0 47 0.447368 0 0.842105 0 48 0.631579 0 0.894737 0 49 0.0263158 0.5 0.0789474 0 50 0.210526 0.5 0.131579 0 51 0.0789474 0.5 0.236842 0 52 0.263158 0.5 0.289474 0 53 0.131579 0.5 0.394737 0 54 0.315789 0.5 0.447368 0 55 0.184211 0.5 0.552632 0 56 0.368421 0.5 0.605263 0 57 0.236842 0.5 0.710526 0 58 0.421053 0.5 0.763158 0 59 0.289474 0.5 0.868421 0 60 0.473684 0.5 0.921053 0 61 0 0 0 0 62 0.0526316 0 0.157895 0 63 0.105263 0 0.315789 0 64 0.157895 0 0.473684 0 65 0.0263158 0 0.578947 0 66 0.210526 0 0.631579 0 67 0.0789474 0 0.736842 0 68 0.263158 0 0.789474 0 69 0.131579 0 0.894737 0 70 0.315789 0 0.947368 0 71 0 0.5 0.5 0 72 0.0526316 0.5 0.657895 0 73 0.105263 0.5 0.815789 0 74 0.157895 0.5 0.973684 0 75 ]; [I] makecn: _NP=508288 [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) = 0.0069252077562327 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.026315789473684 [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= 6.9252077562e-03 -0.0000000000e+00 -2.6315789474e-02 b= 1.8153666865e+00 0.0000000000e+00 -2.0538529509e+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=1.8153666864539 by=0 pxpa=2.621389e+02 pxpb=0.000000e+00 pypb=3.939116e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 247481 need remove atom 247509 need remove atom 247511 need remove atom 247513 need remove atom 247516 need remove atom 247557 need remove atom 247585 need remove atom 247587 need remove atom 247589 need remove atom 247592 need remove atom 247633 need remove atom 247661 need remove atom 247663 need remove atom 247665 need remove 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261104 need remove atom 261129 need remove atom 261131 [I] need removenum=1760 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.6800413700e-01 1.1577914265e-01 -3.1900678263e-01 dub= -3.8593202726e-01 1.1578167843e-01 3.2484547280e-01 duc= 3.6800518523e-01 -1.1726085395e-01 -3.1900780648e-01 [I] overall tilt ux= -7.5393616425e-01 2.5357725674e-06 6.4385225543e-01 uy= 1.0482286382e-06 -2.3303999661e-01 -1.0238516945e-06 [I] storedr[0]= -1.5475818379e-02 -7.4509259052e-04 -1.2875425013e-02 [I] originally 508288 atoms [I] insert 0 atoms [I] now 508288 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 508288 atoms [I] remove 1760 atoms [I] now 506528 atoms [I] NP=506528 n=506528 [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 May 31 16:57:47 2023 CPU time spent: 43.170325 s {"realtime":2691.27,"usertime":9119.72,"systime":85.27,"memmax":383576,"memavg":0}