QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-ga2640' [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [I] RUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 22:32:31 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 2 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 12 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=1632 [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) = 0.073529411764706 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.029411764705882 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 7.3529411765e-02 0.0000000000e+00 2.9411764706e-02 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=3.665422e+01 pxpb=0.000000e+00 pypb=5.333973e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 250 need remove atom 265 need remove atom 271 need remove atom 318 need remove atom 326 need remove atom 333 need remove atom 337 need remove atom 338 need remove atom 339 need remove atom 386 need remove atom 394 need remove atom 401 need remove atom 405 need remove atom 406 need remove atom 407 need remove atom 454 need remove atom 462 need remove atom 469 need remove atom 473 need remove atom 474 need remove atom 475 need remove atom 522 need remove atom 530 need remove atom 537 need remove atom 541 need remove atom 542 need remove atom 543 need remove atom 590 need remove atom 598 need remove atom 605 need remove atom 609 need remove atom 610 need remove atom 611 need remove atom 666 need remove atom 677 need remove atom 678 need remove atom 1023 need remove atom 1035 need remove atom 1088 need remove atom 1089 need remove atom 1091 need remove atom 1103 need remove atom 1156 need remove atom 1157 need remove atom 1159 need remove atom 1171 need remove atom 1224 need remove atom 1225 need remove atom 1227 need remove atom 1239 need remove atom 1292 need remove atom 1293 need remove atom 1295 need remove atom 1307 need remove atom 1360 need remove atom 1361 need remove atom 1363 need remove atom 1375 need remove atom 1428 need remove atom 1429 [I] need removenum=60 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4199131789e-01 1.7316542577e-01 5.8359082952e-02 dub= -5.6812598361e-01 1.7316865276e-01 -5.9317089349e-02 duc= 5.4199291270e-01 -1.7525724526e-01 5.8359271403e-02 [I] overall tilt ux= -1.1101173015e+00 3.2269877480e-06 -1.1767617230e-01 uy= 1.5948107355e-06 -3.4842267103e-01 1.8845042784e-07 [I] storedr[0]= -1.5960807710e-02 -1.0469028418e-03 5.4298162116e-04 [I] originally 1632 atoms [I] insert 0 atoms [I] now 1632 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1632 atoms [I] remove 60 atoms [I] now 1572 atoms [I] NP=1572 n=1572 [I] ASSIGN finalcnfile = dipole_1.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 22:32:31 2023 CPU time spent: 0.135803 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 22:33:17 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 19 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=3876 [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) = 0.049019607843137 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.029411764705882 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 4.9019607843e-02 0.0000000000e+00 2.9411764706e-02 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=5.498133e+01 pxpb=0.000000e+00 pypb=8.445457e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1645 need remove atom 1652 need remove atom 1654 need remove atom 1655 need remove atom 1662 need remove atom 1663 need remove atom 1670 need remove atom 1671 need remove atom 1679 need remove atom 1681 need remove atom 1713 need remove atom 1720 need remove atom 1722 need remove atom 1723 need remove atom 1730 need remove atom 1731 need remove atom 1738 need remove atom 1739 need remove atom 1747 need remove atom 1749 need remove atom 1781 need remove atom 1788 need remove atom 1790 need remove atom 1791 need remove atom 1798 need remove atom 1799 need remove atom 1806 need remove atom 1807 need remove atom 1815 need remove atom 1817 need remove atom 1849 need remove atom 1856 need remove atom 1858 need remove atom 1859 need remove atom 1866 need remove atom 1867 need remove atom 1874 need remove atom 1875 need remove atom 1883 need remove atom 1885 need remove atom 1917 need remove atom 1924 need remove atom 1926 need remove atom 1927 need remove atom 1934 need remove atom 1935 need remove atom 1942 need remove atom 1943 need remove atom 1951 need remove atom 1953 need remove atom 1985 need remove atom 1992 need remove atom 1994 need remove atom 1995 need remove atom 2002 need remove atom 2003 need remove atom 2010 need remove atom 2011 need remove atom 2019 need remove atom 2021 need remove atom 2053 need remove atom 2060 need remove atom 2062 need remove atom 2063 need remove atom 2070 need remove atom 2071 need remove atom 2078 need remove atom 2079 need remove atom 2087 need remove atom 2089 need remove atom 2121 need remove atom 2128 need remove atom 2130 need remove atom 2131 need remove atom 2138 need remove atom 2139 need remove atom 2146 need remove atom 2147 need remove atom 2155 need remove atom 2157 need remove atom 2189 need remove atom 2196 need remove atom 2198 need remove atom 2199 need remove atom 2206 need remove atom 2207 need remove atom 2214 need remove atom 2215 need remove atom 2223 need remove atom 2225 need remove atom 2257 need remove atom 2274 need remove atom 2275 need remove atom 2291 need remove atom 2293 [I] need removenum=95 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4949283996e-01 1.7062785260e-01 5.9771972369e-02 dub= -5.7643787967e-01 1.7063199410e-01 -6.0939910495e-02 duc= 5.4949436895e-01 -1.7290423534e-01 5.9772163254e-02 [I] overall tilt ux= -1.1259307196e+00 4.1414996479e-06 -1.2071188286e-01 uy= 1.5289907693e-06 -3.4353208794e-01 1.9088486082e-07 [I] storedr[0]= -1.5640986981e-02 -1.1380496736e-03 2.5264995114e-05 [I] originally 3876 atoms [I] insert 0 atoms [I] now 3876 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 3876 atoms [I] remove 95 atoms [I] now 3781 atoms [I] NP=3781 n=3781 [I] ASSIGN finalcnfile = dipole_1.2.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.2.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.2.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 22:33:17 2023 CPU time spent: 0.320506 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 22:36:09 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 19 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=7752 [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) = 0.049019607843137 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.014705882352941 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 4.9019607843e-02 0.0000000000e+00 1.4705882353e-02 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=5.498133e+01 pxpb=0.000000e+00 pypb=8.445457e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3277 need remove atom 3284 need remove atom 3286 need remove atom 3287 need remove atom 3294 need remove atom 3295 need remove atom 3302 need remove atom 3303 need remove atom 3311 need remove atom 3313 need remove atom 3345 need remove atom 3352 need remove atom 3354 need remove atom 3355 need remove atom 3362 need remove atom 3363 need remove atom 3370 need remove atom 3371 need remove atom 3379 need remove atom 3381 need remove atom 3413 need remove atom 3420 need remove atom 3422 need remove atom 3423 need remove atom 3430 need remove atom 3431 need remove atom 3438 need remove atom 3439 need remove atom 3447 need remove atom 3449 need remove atom 3481 need remove atom 3488 need remove atom 3490 need remove atom 3491 need remove atom 3498 need remove atom 3499 need remove atom 3506 need remove atom 3507 need remove atom 3515 need remove atom 3517 need remove atom 3549 need remove atom 3556 need remove atom 3558 need remove atom 3559 need remove atom 3566 need remove atom 3567 need remove atom 3574 need remove atom 3575 need remove atom 3583 need remove atom 3585 need remove atom 3617 need remove atom 3624 need remove atom 3626 need remove atom 3627 need remove atom 3634 need remove atom 3635 need remove atom 3642 need remove atom 3643 need remove atom 3651 need remove atom 3653 need remove atom 3685 need remove atom 3692 need remove atom 3694 need remove atom 3695 need remove atom 3702 need remove atom 3703 need remove atom 3710 need remove atom 3711 need remove atom 3719 need remove atom 3721 need remove atom 3753 need remove atom 3760 need remove atom 3762 need remove atom 3763 need remove atom 3770 need remove atom 3771 need remove atom 3778 need remove atom 3779 need remove atom 3787 need remove atom 3789 need remove atom 3821 need remove atom 3828 need remove atom 3830 need remove atom 3831 need remove atom 3838 need remove atom 3839 need remove atom 3846 need remove atom 3847 need remove atom 3855 need remove atom 3857 need remove atom 3889 need remove atom 3896 need remove atom 3898 need remove atom 3899 need remove atom 3906 need remove atom 3907 need remove atom 3914 need remove atom 3915 need remove atom 3923 need remove atom 3925 need remove atom 3957 need remove atom 3964 need remove atom 3966 need remove atom 3967 need remove atom 3974 need remove atom 3975 need remove atom 3982 need remove atom 3983 need remove atom 3991 need remove atom 3993 need remove atom 4025 need remove atom 4032 need remove atom 4034 need remove atom 4035 need remove atom 4042 need remove atom 4043 need remove atom 4050 need remove atom 4051 need remove atom 4059 need remove atom 4061 need remove atom 4093 need remove atom 4100 need remove atom 4102 need remove atom 4103 need remove atom 4110 need remove atom 4111 need remove atom 4118 need remove atom 4119 need remove atom 4127 need remove atom 4129 need remove atom 4161 need remove atom 4168 need remove atom 4170 need remove atom 4171 need remove atom 4178 need remove atom 4179 need remove atom 4186 need remove atom 4187 need remove atom 4195 need remove atom 4197 need remove atom 4229 need remove atom 4236 need remove atom 4238 need remove atom 4239 need remove atom 4246 need remove atom 4247 need remove atom 4254 need remove atom 4255 need remove atom 4263 need remove atom 4265 need remove atom 4297 need remove atom 4304 need remove atom 4306 need remove atom 4307 need remove atom 4314 need remove atom 4315 need remove atom 4322 need remove atom 4323 need remove atom 4331 need remove atom 4333 need remove atom 4365 need remove atom 4372 need remove atom 4374 need remove atom 4375 need remove atom 4382 need remove atom 4383 need remove atom 4390 need remove atom 4391 need remove atom 4399 need remove atom 4401 need remove atom 4433 need remove atom 4440 need remove atom 4442 need remove atom 4443 need remove atom 4450 need remove atom 4451 need remove atom 4458 need remove atom 4459 need remove atom 4467 need remove atom 4469 need remove atom 4501 need remove atom 4518 need remove atom 4519 need remove atom 4535 need remove atom 4537 need remove atom 4569 need remove atom 4586 need remove atom 4587 need remove atom 4603 need remove atom 4605 [I] need removenum=190 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4949283996e-01 1.7062785260e-01 5.9771972369e-02 dub= -5.7643787967e-01 1.7063199410e-01 -6.0939910495e-02 duc= 5.4949436895e-01 -1.7290423534e-01 5.9772163254e-02 [I] overall tilt ux= -1.1259307196e+00 4.1414996479e-06 -1.2071188286e-01 uy= 1.5289907693e-06 -3.4353208794e-01 1.9088486082e-07 [I] storedr[0]= -1.5640986981e-02 -1.1380496736e-03 2.5264995114e-05 [I] originally 7752 atoms [I] insert 0 atoms [I] now 7752 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7752 atoms [I] remove 190 atoms [I] now 7562 atoms [I] NP=7562 n=7562 [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 Aug 23 22:36:09 2023 CPU time spent: 0.636972 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 22:38:35 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 25 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=13600 [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) = 0.036764705882353 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.014705882352941 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 3.6764705882e-02 0.0000000000e+00 1.4705882353e-02 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=7.330844e+01 pxpb=0.000000e+00 pypb=1.111244e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4262 need remove atom 4277 need remove atom 4283 need remove atom 4330 need remove atom 4345 need remove atom 4351 need remove atom 4398 need remove atom 4406 need remove atom 4413 need remove atom 4417 need remove atom 4418 need remove atom 4419 need remove atom 4466 need remove atom 4474 need remove atom 4481 need remove atom 4485 need remove atom 4486 need remove atom 4487 need remove atom 4534 need remove atom 4542 need remove atom 4549 need remove atom 4553 need remove atom 4554 need remove atom 4555 need remove atom 4602 need remove atom 4610 need remove atom 4617 need remove atom 4621 need remove atom 4622 need remove atom 4623 need remove atom 4670 need remove atom 4678 need remove atom 4685 need remove atom 4689 need remove atom 4690 need remove atom 4691 need remove atom 4738 need remove atom 4746 need remove atom 4753 need remove atom 4757 need remove atom 4758 need remove atom 4759 need remove atom 4806 need remove atom 4814 need remove atom 4821 need remove atom 4825 need remove atom 4826 need remove atom 4827 need remove atom 4874 need remove atom 4882 need remove atom 4889 need remove atom 4893 need remove atom 4894 need remove atom 4895 need remove atom 4942 need remove atom 4950 need remove atom 4957 need remove atom 4961 need remove atom 4962 need remove atom 4963 need remove atom 5010 need remove atom 5018 need remove atom 5025 need remove atom 5029 need remove atom 5030 need remove atom 5031 need remove atom 5078 need remove atom 5086 need remove atom 5093 need remove atom 5097 need remove atom 5098 need remove atom 5099 need remove atom 5146 need remove atom 5154 need remove atom 5161 need remove atom 5165 need remove atom 5166 need remove atom 5167 need remove atom 5214 need remove atom 5222 need remove atom 5229 need remove atom 5233 need remove atom 5234 need remove atom 5235 need remove atom 5282 need remove atom 5290 need remove atom 5297 need remove atom 5301 need remove atom 5302 need remove atom 5303 need remove atom 5350 need remove atom 5358 need remove atom 5365 need remove atom 5369 need remove atom 5370 need remove atom 5371 need remove atom 5418 need remove atom 5426 need remove atom 5433 need remove atom 5437 need remove atom 5438 need remove atom 5439 need remove atom 5486 need remove atom 5494 need remove atom 5501 need remove atom 5505 need remove atom 5506 need remove atom 5507 need remove atom 5554 need remove atom 5562 need remove atom 5569 need remove atom 5573 need remove atom 5574 need remove atom 5575 need remove atom 5622 need remove atom 5630 need remove atom 5637 need remove atom 5641 need remove atom 5642 need remove atom 5643 need remove atom 5690 need remove atom 5698 need remove atom 5705 need remove atom 5709 need remove atom 5710 need remove atom 5711 need remove atom 5758 need remove atom 5766 need remove atom 5773 need remove atom 5777 need remove atom 5778 need remove atom 5779 need remove atom 5826 need remove atom 5834 need remove atom 5841 need remove atom 5845 need remove atom 5846 need remove atom 5847 need remove atom 5894 need remove atom 5902 need remove atom 5909 need remove atom 5913 need remove atom 5914 need remove atom 5915 need remove atom 5962 need remove atom 5970 need remove atom 5977 need remove atom 5981 need remove atom 5982 need remove atom 5983 need remove atom 7619 need remove atom 7631 need remove atom 7687 need remove atom 7699 need remove atom 7752 need remove atom 7753 need remove atom 7755 need remove atom 7767 need remove atom 7820 need remove atom 7821 need remove atom 7823 need remove atom 7835 need remove atom 7888 need remove atom 7889 need remove atom 7891 need remove atom 7903 need remove atom 7956 need remove atom 7957 need remove atom 7959 need remove atom 7971 need remove atom 8024 need remove atom 8025 need remove atom 8027 need remove atom 8039 need remove atom 8092 need remove atom 8093 need remove atom 8095 need remove atom 8107 need remove atom 8160 need remove atom 8161 need remove atom 8163 need remove atom 8175 need remove atom 8228 need remove atom 8229 need remove atom 8231 need remove atom 8243 need remove atom 8296 need remove atom 8297 need remove atom 8299 need remove atom 8311 need remove atom 8364 need remove atom 8365 need remove atom 8367 need remove atom 8379 need remove atom 8432 need remove atom 8433 need remove atom 8435 need remove atom 8447 need remove atom 8500 need remove atom 8501 need remove atom 8503 need remove atom 8515 need remove atom 8568 need remove atom 8569 need remove atom 8571 need remove atom 8583 need remove atom 8636 need remove atom 8637 need remove atom 8639 need remove atom 8651 need remove atom 8704 need remove atom 8705 need remove atom 8707 need remove atom 8719 need remove atom 8772 need remove atom 8773 need remove atom 8775 need remove atom 8787 need remove atom 8840 need remove atom 8841 need remove atom 8843 need remove atom 8855 need remove atom 8908 need remove atom 8909 need remove atom 8911 need remove atom 8923 need remove atom 8976 need remove atom 8977 need remove atom 8979 need remove atom 8991 need remove atom 9044 need remove atom 9045 need remove atom 9047 need remove atom 9059 need remove atom 9112 need remove atom 9113 need remove atom 9115 need remove atom 9127 need remove atom 9180 need remove atom 9181 need remove atom 9183 need remove atom 9195 need remove atom 9248 need remove atom 9249 need remove atom 9251 need remove atom 9263 need remove atom 9316 need remove atom 9317 need remove atom 9319 need remove atom 9331 [I] need removenum=250 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4769349747e-01 1.7125057176e-01 5.9428405422e-02 dub= -5.7445662407e-01 1.7125450260e-01 -6.0545613976e-02 duc= 5.4769504314e-01 -1.7348186149e-01 5.9428595795e-02 [I] overall tilt ux= -1.1221501215e+00 3.9308349574e-06 -1.1997401940e-01 uy= 1.5456762550e-06 -3.4473243325e-01 1.9037317849e-07 [I] storedr[0]= -1.4968992551e-02 -1.1150981027e-03 -8.8186302620e-05 [I] originally 13600 atoms [I] insert 0 atoms [I] now 13600 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 13600 atoms [I] remove 250 atoms [I] now 13350 atoms [I] NP=13350 n=13350 [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 Aug 23 22:38:36 2023 CPU time spent: 1.130131 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 22:46:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 31 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=21080 [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) = 0.029411764705882 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.014705882352941 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 2.9411764706e-02 0.0000000000e+00 1.4705882353e-02 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=9.163556e+01 pxpb=0.000000e+00 pypb=1.377943e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 9533 need remove atom 9540 need remove atom 9541 need remove atom 9543 need remove atom 9548 need remove atom 9550 need remove atom 9551 need remove atom 9558 need remove atom 9559 need remove atom 9567 need remove atom 9601 need remove atom 9608 need remove atom 9609 need remove atom 9611 need remove atom 9616 need remove atom 9618 need remove atom 9619 need remove atom 9626 need remove atom 9627 need remove atom 9635 need remove atom 9669 need remove atom 9676 need remove atom 9677 need remove atom 9679 need remove atom 9684 need remove atom 9686 need remove atom 9687 need remove atom 9694 need remove atom 9695 need remove atom 9703 need remove atom 9737 need remove atom 9744 need remove atom 9745 need remove atom 9747 need remove atom 9752 need remove atom 9754 need remove atom 9755 need remove atom 9762 need remove atom 9763 need remove atom 9771 need remove atom 9805 need remove atom 9812 need remove atom 9813 need remove atom 9815 need remove atom 9820 need remove atom 9822 need remove atom 9823 need remove atom 9830 need remove atom 9831 need remove atom 9839 need remove atom 9873 need remove atom 9880 need remove atom 9881 need remove atom 9883 need remove atom 9888 need remove atom 9890 need remove atom 9891 need remove atom 9898 need remove atom 9899 need remove atom 9907 need remove atom 9941 need remove atom 9948 need remove atom 9949 need remove atom 9951 need remove atom 9956 need remove atom 9958 need remove atom 9959 need remove atom 9966 need remove atom 9967 need remove atom 9975 need remove atom 10009 need remove atom 10016 need remove atom 10017 need remove atom 10019 need remove atom 10024 need remove atom 10026 need remove atom 10027 need remove atom 10034 need remove atom 10035 need remove atom 10043 need remove atom 10077 need remove atom 10084 need remove atom 10085 need remove atom 10087 need remove atom 10092 need remove atom 10094 need remove atom 10095 need remove atom 10102 need remove atom 10103 need remove atom 10111 need remove atom 10145 need remove atom 10152 need remove atom 10153 need remove atom 10155 need remove atom 10160 need remove atom 10162 need remove atom 10163 need remove atom 10170 need remove atom 10171 need remove atom 10179 need remove atom 10213 need remove atom 10220 need remove atom 10221 need remove atom 10223 need remove atom 10228 need remove atom 10230 need remove atom 10231 need remove atom 10238 need remove atom 10239 need remove atom 10247 need remove atom 10281 need remove atom 10288 need remove atom 10289 need remove atom 10291 need remove atom 10296 need remove atom 10298 need remove atom 10299 need remove atom 10306 need remove atom 10307 need remove atom 10315 need remove atom 10349 need remove atom 10356 need remove atom 10357 need remove atom 10359 need remove atom 10364 need remove atom 10366 need remove atom 10367 need remove atom 10374 need remove atom 10375 need remove atom 10383 need remove atom 10417 need remove atom 10424 need remove atom 10425 need remove atom 10427 need remove atom 10432 need remove atom 10434 need remove atom 10435 need remove atom 10442 need remove atom 10443 need remove atom 10451 need remove atom 10485 need remove atom 10492 need remove atom 10493 need remove atom 10495 need remove atom 10500 need remove atom 10502 need remove atom 10503 need remove atom 10510 need remove atom 10511 need remove atom 10519 need remove atom 10553 need remove atom 10560 need remove atom 10561 need remove atom 10563 need remove atom 10568 need remove atom 10570 need remove atom 10571 need remove atom 10578 need remove atom 10579 need remove atom 10587 need remove atom 10621 need remove atom 10628 need remove atom 10629 need remove atom 10631 need remove atom 10636 need remove atom 10638 need remove atom 10639 need remove atom 10646 need remove atom 10647 need remove atom 10655 need remove atom 10689 need remove atom 10696 need remove atom 10697 need remove atom 10699 need remove atom 10704 need remove atom 10706 need remove atom 10707 need remove atom 10714 need remove atom 10715 need remove atom 10723 need remove atom 10757 need remove atom 10764 need remove atom 10765 need remove atom 10767 need remove atom 10772 need remove atom 10774 need remove atom 10775 need remove atom 10782 need remove atom 10783 need remove atom 10791 need remove atom 10825 need remove atom 10832 need remove atom 10833 need remove atom 10835 need remove atom 10840 need remove atom 10842 need remove atom 10843 need remove atom 10850 need remove atom 10851 need remove atom 10859 need remove atom 10893 need remove atom 10900 need remove atom 10901 need remove atom 10903 need remove atom 10908 need remove atom 10910 need remove atom 10911 need remove atom 10918 need remove atom 10919 need remove atom 10927 need remove atom 10961 need remove atom 10968 need remove atom 10969 need remove atom 10971 need remove atom 10976 need remove atom 10978 need remove atom 10979 need remove atom 10986 need remove atom 10987 need remove atom 10995 need remove atom 11029 need remove atom 11036 need remove atom 11037 need remove atom 11039 need remove atom 11044 need remove atom 11046 need remove atom 11047 need remove atom 11054 need remove atom 11055 need remove atom 11063 need remove atom 11097 need remove atom 11104 need remove atom 11105 need remove atom 11107 need remove atom 11112 need remove atom 11114 need remove atom 11115 need remove atom 11122 need remove atom 11123 need remove atom 11131 need remove atom 11165 need remove atom 11172 need remove atom 11173 need remove atom 11175 need remove atom 11180 need remove atom 11182 need remove atom 11183 need remove atom 11190 need remove atom 11191 need remove atom 11199 need remove atom 11233 need remove atom 11240 need remove atom 11241 need remove atom 11243 need remove atom 11248 need remove atom 11250 need remove atom 11251 need remove atom 11258 need remove atom 11259 need remove atom 11267 need remove atom 11301 need remove atom 11308 need remove atom 11309 need remove atom 11311 need remove atom 11316 need remove atom 11318 need remove atom 11319 need remove atom 11326 need remove atom 11327 need remove atom 11335 need remove atom 11369 need remove atom 11376 need remove atom 11377 need remove atom 11379 need remove atom 11384 need remove atom 11386 need remove atom 11387 need remove atom 11394 need remove atom 11395 need remove atom 11403 need remove atom 11437 need remove atom 11444 need remove atom 11445 need remove atom 11447 need remove atom 11452 need remove atom 11454 need remove atom 11455 need remove atom 11462 need remove atom 11463 need remove atom 11471 need remove atom 11505 need remove atom 11512 need remove atom 11513 need remove atom 11515 need remove atom 11520 need remove atom 11522 need remove atom 11523 need remove atom 11530 need remove atom 11531 need remove atom 11539 need remove atom 11573 need remove atom 11588 need remove atom 11590 need remove atom 11591 need remove atom 11607 need remove atom 11641 need remove atom 11656 need remove atom 11658 need remove atom 11659 need remove atom 11675 [I] need removenum=310 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4659026634e-01 1.7162803274e-01 5.9219236556e-02 dub= -5.7323786928e-01 1.7163183157e-01 -6.0305452558e-02 duc= 5.4659182197e-01 -1.7383193373e-01 5.9219426592e-02 [I] overall tilt ux= -1.1198281356e+00 3.7988261951e-06 -1.1952468911e-01 uy= 1.5556272829e-06 -3.4545996647e-01 1.9003613971e-07 [I] storedr[0]= -1.4573393258e-02 -1.1011682466e-03 -1.6017234044e-04 [I] originally 21080 atoms [I] insert 0 atoms [I] now 21080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 21080 atoms [I] remove 310 atoms [I] now 20770 atoms [I] NP=20770 n=20770 [I] ASSIGN finalcnfile = dipole_2.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 22:46:45 2023 CPU time spent: 1.745500 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 23:03:17 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 37 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=45288 [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) = 0.024509803921569 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0098039215686275 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 2.4509803922e-02 0.0000000000e+00 9.8039215686e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=1.099627e+02 pxpb=0.000000e+00 pypb=1.644642e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 16978 need remove atom 16991 need remove atom 16993 need remove atom 16999 need remove atom 17046 need remove atom 17059 need remove atom 17061 need remove atom 17067 need remove atom 17114 need remove atom 17127 need remove atom 17129 need remove atom 17135 need remove atom 17182 need remove atom 17190 need remove atom 17191 need remove atom 17195 need remove atom 17197 need remove atom 17201 need remove atom 17202 need remove atom 17203 need remove atom 17250 need remove atom 17258 need remove atom 17259 need remove atom 17263 need remove atom 17265 need remove atom 17269 need remove atom 17270 need remove atom 17271 need remove atom 17318 need remove atom 17326 need remove atom 17327 need remove atom 17331 need remove atom 17333 need remove atom 17337 need remove atom 17338 need remove atom 17339 need remove atom 17386 need remove atom 17394 need remove atom 17395 need remove atom 17399 need remove atom 17401 need remove atom 17405 need remove atom 17406 need remove atom 17407 need remove atom 17454 need remove atom 17462 need remove atom 17463 need remove atom 17467 need remove atom 17469 need remove atom 17473 need remove atom 17474 need remove atom 17475 need remove atom 17522 need remove atom 17530 need remove atom 17531 need remove atom 17535 need remove atom 17537 need remove atom 17541 need remove atom 17542 need remove atom 17543 need remove atom 17590 need remove atom 17598 need remove atom 17599 need remove atom 17603 need remove atom 17605 need remove atom 17609 need remove atom 17610 need remove atom 17611 need remove atom 17658 need remove atom 17666 need remove atom 17667 need remove atom 17671 need remove atom 17673 need remove atom 17677 need remove atom 17678 need remove atom 17679 need remove atom 17726 need remove atom 17734 need remove atom 17735 need remove atom 17739 need remove atom 17741 need remove atom 17745 need remove atom 17746 need remove atom 17747 need remove atom 17794 need remove atom 17802 need remove atom 17803 need remove atom 17807 need remove atom 17809 need remove atom 17813 need remove atom 17814 need remove atom 17815 need remove atom 17862 need remove atom 17870 need remove atom 17871 need remove atom 17875 need remove atom 17877 need remove atom 17881 need remove atom 17882 need remove atom 17883 need remove atom 17930 need remove atom 17938 need remove atom 17939 need remove atom 17943 need remove atom 17945 need remove atom 17949 need remove atom 17950 need remove atom 17951 need remove atom 17998 need remove atom 18006 need remove atom 18007 need remove atom 18011 need remove atom 18013 need remove atom 18017 need remove atom 18018 need remove atom 18019 need remove atom 18066 need remove atom 18074 need remove atom 18075 need remove atom 18079 need remove atom 18081 need remove atom 18085 need remove atom 18086 need remove atom 18087 need remove atom 18134 need remove atom 18142 need remove atom 18143 need remove atom 18147 need remove atom 18149 need remove atom 18153 need remove atom 18154 need remove atom 18155 need remove atom 18202 need remove atom 18210 need remove atom 18211 need remove atom 18215 need remove atom 18217 need remove atom 18221 need remove atom 18222 need remove atom 18223 need remove atom 18270 need remove atom 18278 need remove atom 18279 need remove atom 18283 need remove atom 18285 need remove atom 18289 need remove atom 18290 need remove atom 18291 need remove atom 18338 need remove atom 18346 need remove atom 18347 need remove atom 18351 need remove atom 18353 need remove atom 18357 need remove 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need remove atom 28019 need remove atom 28085 need remove atom 28087 need remove atom 28153 need remove atom 28155 need remove atom 28221 need remove atom 28223 need remove atom 28289 need remove atom 28291 [I] need removenum=555 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4584469492e-01 1.7188123916e-01 5.9078507794e-02 dub= -5.7241254278e-01 1.7188494759e-01 -6.0143828698e-02 duc= 5.4584625715e-01 -1.7406674137e-01 5.9078697593e-02 [I] overall tilt ux= -1.1182572377e+00 3.7084344104e-06 -1.1922233649e-01 uy= 1.5622316843e-06 -3.4594798053e-01 1.8979859644e-07 [I] storedr[0]= -1.4313325752e-02 -1.0918164753e-03 -2.0983385011e-04 [I] originally 45288 atoms [I] insert 0 atoms [I] now 45288 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 45288 atoms [I] remove 555 atoms [I] now 44733 atoms [I] NP=44733 n=44733 [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 Aug 23 23:03:21 2023 CPU time spent: 3.798552 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 23:12:05 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 43 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=61404 [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) = 0.021008403361345 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0098039215686275 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 2.1008403361e-02 0.0000000000e+00 9.8039215686e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=1.282898e+02 pxpb=0.000000e+00 pypb=1.911340e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 28573 need remove atom 28580 need remove atom 28581 need remove atom 28583 need remove atom 28588 need remove atom 28590 need remove atom 28591 need remove atom 28598 need remove atom 28599 need remove atom 28607 need remove atom 28641 need remove atom 28648 need remove atom 28649 need remove atom 28651 need remove atom 28656 need remove atom 28658 need remove atom 28659 need remove atom 28666 need remove atom 28667 need remove atom 28675 need remove atom 28709 need remove atom 28716 need remove atom 28717 need remove atom 28719 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need remove atom 32875 need remove atom 32891 need remove atom 32925 need remove atom 32940 need remove atom 32942 need remove atom 32943 need remove atom 32959 need remove atom 32993 need remove atom 33008 need remove atom 33010 need remove atom 33011 need remove atom 33027 [I] need removenum=645 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4530712734e-01 1.7206285745e-01 5.8977352229e-02 dub= -5.7181663909e-01 1.7206650014e-01 -6.0027633061e-02 duc= 5.4530869427e-01 -1.7423514903e-01 5.8977541851e-02 [I] overall tilt ux= -1.1171237664e+00 3.6426851031e-06 -1.1900498529e-01 uy= 1.5669331255e-06 -3.4629800648e-01 1.8962252011e-07 [I] storedr[0]= -1.4129521502e-02 -1.0851050505e-03 -2.4613722053e-04 [I] originally 61404 atoms [I] insert 0 atoms [I] now 61404 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 61404 atoms [I] remove 645 atoms [I] now 60759 atoms [I] NP=60759 n=60759 [I] ASSIGN finalcnfile = dipole_3.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_3.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_3.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 23:12:10 2023 CPU time spent: 5.131919 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 23:18:45 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 49 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=106624 [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) = 0.018382352941176 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0073529411764706 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 1.8382352941e-02 0.0000000000e+00 7.3529411765e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=1.466169e+02 pxpb=0.000000e+00 pypb=2.178039e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 43294 need remove atom 43307 need remove atom 43308 need remove atom 43309 need remove atom 43315 need remove atom 43362 need remove atom 43375 need remove atom 43376 need remove atom 43377 need remove atom 43383 need remove atom 43430 need remove atom 43443 need remove atom 43444 need remove atom 43445 need remove atom 43451 need remove atom 43498 need remove atom 43511 need remove atom 43512 need remove atom 43513 need remove atom 43519 need remove atom 43566 need remove atom 43574 need remove atom 43575 need remove atom 43579 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minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4490117809e-01 1.7219948071e-01 5.8901135691e-02 dub= -5.7136617926e-01 1.7220307343e-01 -5.9940073323e-02 duc= 5.4490274854e-01 -1.7436182668e-01 5.8901325178e-02 [I] overall tilt ux= -1.1162673573e+00 3.5927200159e-06 -1.1884120901e-01 uy= 1.5704498745e-06 -3.4656130739e-01 1.8948691932e-07 [I] storedr[0]= -1.3992803053e-02 -1.0800543469e-03 -2.7382393177e-04 [I] originally 106624 atoms [I] insert 0 atoms [I] now 106624 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 106624 atoms [I] remove 980 atoms [I] now 105644 atoms [I] NP=105644 n=105644 [I] ASSIGN finalcnfile = dipole_4.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_4.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_4.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 23:18:55 2023 CPU time spent: 9.015449 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 23:26:31 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 56 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=137088 [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) = 0.016339869281046 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0073529411764706 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 1.6339869281e-02 0.0000000000e+00 7.3529411765e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=1.649440e+02 pxpb=0.000000e+00 pypb=2.489187e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 64756 need remove atom 64757 need remove atom 64772 need remove atom 64774 need remove atom 64775 need remove atom 64824 need remove atom 64825 need remove atom 64840 need remove atom 64842 need remove atom 64843 need remove atom 64892 need remove atom 64893 need remove atom 64908 need remove atom 64910 need remove atom 64911 need remove atom 64960 need remove atom 64961 need remove atom 64976 need remove atom 64978 need remove atom 64979 need remove atom 65021 need remove atom 65028 need remove atom 65029 need remove atom 65036 need remove atom 65037 need remove atom 65039 need remove atom 65044 need remove atom 65046 need remove atom 65047 need remove atom 65055 need remove atom 65089 need remove atom 65096 need remove atom 65097 need remove atom 65104 need remove atom 65105 need remove atom 65107 need remove atom 65112 need remove atom 65114 need remove atom 65115 need remove atom 65123 need remove atom 65157 need remove atom 65164 need remove atom 65165 need remove atom 65172 need remove atom 65173 need remove atom 65175 need remove atom 65180 need remove atom 65182 need remove atom 65183 need remove atom 65191 need remove atom 65225 need remove atom 65232 need remove atom 65233 need remove atom 65240 need remove atom 65241 need remove atom 65243 need remove atom 65248 need remove atom 65250 need remove atom 65251 need remove atom 65259 need remove atom 65293 need remove atom 65300 need remove atom 65301 need remove atom 65308 need remove atom 65309 need remove atom 65311 need remove atom 65316 need remove 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need remove atom 67409 need remove atom 67416 need remove atom 67417 need remove atom 67419 need remove atom 67424 need remove atom 67426 need remove atom 67427 need remove atom 67435 need remove atom 67469 need remove atom 67476 need remove atom 67477 need remove atom 67484 need remove atom 67485 need remove atom 67487 need remove atom 67492 need remove atom 67494 need remove atom 67495 need remove atom 67503 need remove atom 67537 need remove atom 67544 need remove atom 67545 need remove atom 67552 need remove atom 67553 need remove atom 67555 need remove atom 67560 need remove atom 67562 need remove atom 67563 need remove atom 67571 need remove atom 67605 need remove atom 67612 need remove atom 67613 need remove atom 67620 need remove atom 67621 need remove atom 67623 need remove atom 67628 need remove atom 67630 need remove atom 67631 need remove atom 67639 need remove atom 67673 need remove atom 67680 need remove atom 67681 need remove atom 67688 need remove atom 67689 need remove 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need remove atom 67979 need remove atom 68013 need remove atom 68020 need remove atom 68021 need remove atom 68028 need remove atom 68029 need remove atom 68031 need remove atom 68036 need remove atom 68038 need remove atom 68039 need remove atom 68047 need remove atom 68081 need remove atom 68088 need remove atom 68089 need remove atom 68096 need remove atom 68097 need remove atom 68099 need remove atom 68104 need remove atom 68106 need remove atom 68107 need remove atom 68115 need remove atom 68149 need remove atom 68156 need remove atom 68157 need remove atom 68164 need remove atom 68165 need remove atom 68167 need remove atom 68172 need remove atom 68174 need remove atom 68175 need remove atom 68183 need remove atom 68217 need remove atom 68224 need remove atom 68225 need remove atom 68232 need remove atom 68233 need remove atom 68235 need remove atom 68240 need remove atom 68242 need remove atom 68243 need remove atom 68251 need remove atom 68285 need remove atom 68292 need remove 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need remove atom 68580 need remove atom 68582 need remove atom 68583 need remove atom 68591 need remove atom 68625 need remove atom 68632 need remove atom 68633 need remove atom 68640 need remove atom 68641 need remove atom 68643 need remove atom 68648 need remove atom 68650 need remove atom 68651 need remove atom 68659 need remove atom 68693 need remove atom 68700 need remove atom 68701 need remove atom 68708 need remove atom 68709 need remove atom 68711 need remove atom 68716 need remove atom 68718 need remove atom 68719 need remove atom 68727 need remove atom 68761 need remove atom 68768 need remove atom 68769 need remove atom 68776 need remove atom 68777 need remove atom 68779 need remove atom 68784 need remove atom 68786 need remove atom 68787 need remove atom 68795 need remove atom 68829 need remove atom 68836 need remove atom 68837 need remove atom 68844 need remove atom 68845 need remove atom 68847 need remove atom 68852 need remove atom 68854 need remove atom 68855 need remove atom 68863 need remove atom 68897 need remove atom 68904 need remove atom 68905 need remove atom 68912 need remove atom 68913 need remove atom 68915 need remove atom 68920 need remove atom 68922 need remove atom 68923 need remove atom 68931 need remove atom 68965 need remove atom 68972 need remove atom 68973 need remove atom 68980 need remove atom 68981 need remove atom 68983 need remove atom 68988 need remove atom 68990 need remove atom 68991 need remove atom 68999 need remove atom 69033 need remove atom 69040 need remove atom 69041 need remove atom 69048 need remove atom 69049 need remove atom 69051 need remove atom 69056 need remove atom 69058 need remove atom 69059 need remove atom 69067 need remove atom 69101 need remove atom 69108 need remove atom 69109 need remove atom 69116 need remove atom 69117 need remove atom 69119 need remove atom 69124 need remove atom 69126 need remove atom 69127 need remove atom 69135 need remove atom 69169 need remove atom 69176 need remove atom 69177 need remove atom 69184 need remove atom 69185 need remove atom 69187 need remove atom 69192 need remove atom 69194 need remove atom 69195 need remove atom 69203 need remove atom 69237 need remove atom 69244 need remove atom 69245 need remove atom 69252 need remove atom 69253 need remove atom 69255 need remove atom 69260 need remove atom 69262 need remove atom 69263 need remove atom 69271 need remove atom 69305 need remove atom 69312 need remove atom 69313 need remove atom 69320 need remove atom 69321 need remove atom 69323 need remove atom 69328 need remove atom 69330 need remove atom 69331 need remove atom 69339 need remove atom 69373 need remove atom 69380 need remove atom 69381 need remove atom 69388 need remove atom 69389 need remove atom 69391 need remove atom 69396 need remove atom 69398 need remove atom 69399 need remove atom 69407 need remove atom 69441 need remove atom 69448 need remove atom 69449 need remove atom 69456 need remove atom 69457 need remove atom 69459 need remove atom 69464 need remove atom 69466 need remove atom 69467 need remove atom 69475 need remove atom 69509 need remove atom 69516 need remove atom 69517 need remove atom 69524 need remove atom 69525 need remove atom 69527 need remove atom 69532 need remove atom 69534 need remove atom 69535 need remove atom 69543 need remove atom 69577 need remove atom 69584 need remove atom 69585 need remove atom 69592 need remove atom 69593 need remove atom 69595 need remove atom 69600 need remove atom 69602 need remove atom 69603 need remove atom 69611 need remove atom 69645 need remove atom 69652 need remove atom 69653 need remove atom 69660 need remove atom 69661 need remove atom 69663 need remove atom 69668 need remove atom 69670 need remove atom 69671 need remove atom 69679 need remove atom 69713 need remove atom 69720 need remove atom 69721 need remove atom 69728 need remove atom 69729 need remove atom 69731 need remove atom 69736 need remove atom 69738 need remove atom 69739 need remove atom 69747 need remove atom 69781 need remove atom 69788 need remove atom 69789 need remove atom 69796 need remove atom 69797 need remove atom 69799 need remove atom 69804 need remove atom 69806 need remove atom 69807 need remove atom 69815 need remove atom 69849 need remove atom 69856 need remove atom 69857 need remove atom 69864 need remove atom 69865 need remove atom 69867 need remove atom 69872 need remove atom 69874 need remove atom 69875 need remove atom 69883 need remove atom 69917 need remove atom 69924 need remove atom 69925 need remove atom 69932 need remove atom 69933 need remove atom 69935 need remove atom 69940 need remove atom 69942 need remove atom 69943 need remove atom 69951 need remove atom 69985 need remove atom 69992 need remove atom 69993 need remove atom 70000 need remove atom 70001 need remove atom 70003 need remove atom 70008 need remove atom 70010 need remove atom 70011 need remove atom 70019 need remove atom 70053 need remove atom 70060 need remove atom 70061 need remove atom 70068 need remove atom 70069 need remove atom 70071 need remove atom 70076 need remove atom 70078 need remove atom 70079 need remove atom 70087 need remove atom 70121 need remove atom 70128 need remove atom 70129 need remove atom 70136 need remove atom 70137 need remove atom 70139 need remove atom 70144 need remove atom 70146 need remove atom 70147 need remove atom 70155 need remove atom 70189 need remove atom 70196 need remove atom 70197 need remove atom 70204 need remove atom 70205 need remove atom 70207 need remove atom 70212 need remove atom 70214 need remove atom 70215 need remove atom 70223 need remove atom 70257 need remove atom 70264 need remove atom 70265 need remove atom 70272 need remove atom 70273 need remove atom 70275 need remove atom 70280 need remove atom 70282 need remove atom 70283 need remove atom 70291 need remove atom 70325 need remove atom 70332 need remove atom 70333 need remove atom 70340 need remove atom 70341 need remove atom 70343 need remove atom 70348 need remove atom 70350 need remove atom 70351 need remove atom 70359 need remove atom 70393 need remove atom 70400 need remove atom 70401 need remove atom 70408 need remove atom 70409 need remove atom 70411 need remove atom 70416 need remove atom 70418 need remove atom 70419 need remove atom 70427 need remove atom 70461 need remove atom 70468 need remove atom 70469 need remove atom 70476 need remove atom 70477 need remove atom 70479 need remove atom 70484 need remove atom 70486 need remove atom 70487 need remove atom 70495 need remove atom 70529 need remove atom 70536 need remove atom 70537 need remove atom 70544 need remove atom 70545 need remove atom 70547 need remove atom 70552 need remove atom 70554 need remove atom 70555 need remove atom 70563 need remove atom 70597 need remove atom 70604 need remove atom 70605 need remove atom 70612 need remove atom 70613 need remove atom 70615 need remove atom 70620 need remove atom 70622 need remove atom 70623 need remove atom 70631 need remove atom 70665 need remove atom 70672 need remove atom 70673 need remove atom 70680 need remove atom 70681 need remove atom 70683 need remove atom 70688 need remove atom 70690 need remove atom 70691 need remove atom 70699 need remove atom 70733 need remove atom 70740 need remove atom 70741 need remove atom 70748 need remove atom 70749 need remove atom 70751 need remove atom 70756 need remove atom 70758 need remove atom 70759 need remove atom 70767 need remove atom 70801 need remove atom 70808 need remove atom 70809 need remove atom 70816 need remove atom 70817 need remove atom 70819 need remove atom 70824 need remove atom 70826 need remove atom 70827 need remove atom 70835 need remove atom 70869 need remove atom 70876 need remove atom 70877 need remove atom 70884 need remove atom 70885 need remove atom 70887 need remove atom 70892 need remove atom 70894 need remove atom 70895 need remove atom 70903 need remove atom 70937 need remove atom 70944 need remove atom 70945 need remove atom 70952 need remove atom 70953 need remove atom 70955 need remove atom 70960 need remove atom 70962 need remove atom 70963 need remove atom 70971 need remove atom 71005 need remove atom 71012 need remove atom 71013 need remove atom 71020 need remove atom 71021 need remove atom 71023 need remove atom 71028 need remove atom 71030 need remove atom 71031 need remove atom 71039 need remove atom 71073 need remove atom 71080 need remove atom 71081 need remove atom 71088 need remove atom 71089 need remove atom 71091 need remove atom 71096 need remove atom 71098 need remove atom 71099 need remove atom 71107 need remove atom 71141 need remove atom 71148 need remove atom 71149 need remove atom 71156 need remove atom 71157 need remove atom 71159 need remove atom 71164 need remove atom 71166 need remove atom 71167 need remove atom 71175 need remove atom 71209 need remove atom 71216 need remove atom 71217 need remove atom 71224 need remove atom 71225 need remove atom 71227 need remove atom 71232 need remove atom 71234 need remove atom 71235 need remove atom 71243 need remove atom 71277 need remove atom 71284 need remove atom 71285 need remove atom 71292 need remove atom 71293 need remove atom 71295 need remove atom 71300 need remove atom 71302 need remove atom 71303 need remove atom 71311 need remove atom 71345 need remove atom 71352 need remove atom 71353 need remove atom 71360 need remove atom 71361 need remove atom 71363 need remove atom 71368 need remove atom 71370 need remove atom 71371 need remove atom 71379 need remove atom 71413 need remove atom 71420 need remove atom 71421 need remove atom 71428 need remove atom 71429 need remove atom 71431 need remove atom 71436 need remove atom 71438 need remove atom 71439 need remove atom 71447 need remove atom 71481 need remove atom 71488 need remove atom 71489 need remove atom 71496 need remove atom 71497 need remove atom 71499 need remove atom 71504 need remove atom 71506 need remove atom 71507 need remove atom 71515 need remove atom 71549 need remove atom 71556 need remove atom 71557 need remove atom 71564 need remove atom 71565 need remove atom 71567 need remove atom 71572 need remove atom 71574 need remove atom 71575 need remove atom 71583 need remove atom 71617 need remove atom 71624 need remove atom 71625 need remove atom 71632 need remove atom 71633 need remove atom 71635 need remove atom 71640 need remove atom 71642 need remove atom 71643 need remove atom 71651 need remove atom 71685 need remove atom 71692 need remove atom 71693 need remove atom 71700 need remove atom 71701 need remove atom 71703 need remove atom 71708 need remove atom 71710 need remove atom 71711 need remove atom 71719 need remove atom 71753 need remove atom 71760 need remove atom 71761 need remove atom 71768 need remove atom 71769 need remove atom 71771 need remove atom 71776 need remove atom 71778 need remove atom 71779 need remove atom 71787 need remove atom 71821 need remove atom 71828 need remove atom 71829 need remove atom 71836 need remove atom 71837 need remove atom 71839 need remove atom 71844 need remove atom 71846 need remove atom 71847 need remove atom 71855 need remove atom 71889 need remove atom 71896 need remove atom 71897 need remove atom 71904 need remove atom 71905 need remove atom 71907 need remove atom 71912 need remove atom 71914 need remove atom 71915 need remove atom 71923 need remove atom 71957 need remove atom 71964 need remove atom 71965 need remove atom 71972 need remove atom 71973 need remove atom 71975 need remove atom 71980 need remove atom 71982 need remove atom 71983 need remove atom 71991 need remove atom 72025 need remove atom 72032 need remove atom 72033 need remove atom 72040 need remove atom 72041 need remove atom 72043 need remove atom 72048 need remove atom 72050 need remove atom 72051 need remove atom 72059 need remove atom 72093 need remove atom 72100 need remove atom 72101 need remove atom 72108 need remove atom 72109 need remove atom 72111 need remove atom 72116 need remove atom 72118 need remove atom 72119 need remove atom 72127 need remove atom 72161 need remove atom 72168 need remove atom 72169 need remove atom 72176 need remove atom 72177 need remove atom 72179 need remove atom 72184 need remove atom 72186 need remove atom 72187 need remove atom 72195 need remove atom 72229 need remove atom 72236 need remove atom 72237 need remove atom 72244 need remove atom 72245 need remove atom 72247 need remove atom 72252 need remove atom 72254 need remove atom 72255 need remove atom 72263 need remove atom 72297 need remove atom 72304 need remove atom 72305 need remove atom 72312 need remove atom 72313 need remove atom 72315 need remove atom 72320 need remove atom 72322 need remove atom 72323 need remove atom 72331 need remove atom 72365 need remove atom 72380 need remove atom 72381 need remove atom 72383 need remove atom 72399 need remove atom 72433 need remove atom 72448 need remove atom 72449 need remove atom 72451 need remove atom 72467 need remove atom 72501 need remove atom 72516 need remove atom 72517 need remove atom 72519 need remove atom 72535 need remove atom 72569 need remove atom 72584 need remove atom 72585 need remove atom 72587 need remove atom 72603 [I] need removenum=1120 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4708281414e-01 1.7145992202e-01 5.9312484012e-02 dub= -5.7378236347e-01 1.7146378004e-01 -6.0412526185e-02 duc= 5.4708436535e-01 -1.7367602675e-01 5.9312674201e-02 [I] overall tilt ux= -1.1208651776e+00 3.8580233928e-06 -1.1972501020e-01 uy= 1.5512108421e-06 -3.4513594877e-01 1.9018876538e-07 [I] storedr[0]= -1.4048719345e-02 -1.1067509771e-03 -3.3873208926e-04 [I] originally 137088 atoms [I] insert 0 atoms [I] now 137088 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 137088 atoms [I] remove 1120 atoms [I] now 135968 atoms [I] NP=135968 n=135968 [I] ASSIGN finalcnfile = dipole_5.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_5.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_5.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 23:26:43 2023 CPU time spent: 11.523364 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 23:31:44 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 62 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=210800 [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) = 0.014705882352941 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0058823529411765 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 1.4705882353e-02 0.0000000000e+00 5.8823529412e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=1.832711e+02 pxpb=0.000000e+00 pypb=2.755886e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 89806 need remove atom 89814 need remove atom 89815 need remove atom 89819 need remove atom 89820 need remove atom 89821 need remove atom 89823 need remove atom 89825 need remove atom 89826 need remove atom 89827 need remove atom 89874 need remove atom 89882 need remove atom 89883 need remove atom 89887 need remove atom 89888 need remove atom 89889 need remove atom 89891 need remove atom 89893 need remove atom 89894 need remove atom 89895 need remove atom 89942 need remove atom 89950 need remove atom 89951 need remove atom 89955 need remove atom 89956 need remove atom 89957 need remove atom 89959 need remove atom 89961 need remove atom 89962 need remove atom 89963 need remove atom 90010 need remove atom 90018 need remove atom 90019 need remove atom 90023 need remove atom 90024 need remove atom 90025 need remove atom 90027 need remove atom 90029 need remove atom 90030 need remove atom 90031 need remove atom 90078 need remove atom 90086 need remove atom 90087 need remove atom 90091 need remove atom 90092 need remove atom 90093 need remove atom 90095 need remove atom 90097 need remove atom 90098 need remove atom 90099 need remove atom 90146 need remove atom 90154 need remove atom 90155 need remove atom 90159 need remove atom 90160 need remove atom 90161 need remove atom 90163 need remove atom 90165 need remove atom 90166 need remove atom 90167 need remove atom 90214 need remove atom 90222 need remove atom 90223 need remove atom 90227 need remove atom 90228 need remove atom 90229 need remove atom 90231 need remove atom 90233 need remove atom 90234 need remove atom 90235 need remove atom 90282 need remove atom 90290 need remove atom 90291 need remove atom 90295 need remove atom 90296 need remove atom 90297 need remove atom 90299 need remove atom 90301 need remove atom 90302 need remove atom 90303 need remove atom 90350 need remove atom 90358 need remove atom 90359 need remove atom 90363 need remove atom 90364 need remove atom 90365 need remove atom 90367 need remove atom 90369 need remove atom 90370 need remove atom 90371 need remove atom 90418 need remove atom 90426 need remove atom 90427 need remove atom 90431 need remove atom 90432 need remove atom 90433 need remove atom 90435 need remove atom 90437 need remove atom 90438 need remove atom 90439 need remove atom 90486 need remove atom 90494 need remove atom 90495 need remove atom 90499 need remove atom 90500 need remove atom 90501 need remove atom 90503 need remove atom 90505 need remove atom 90506 need remove atom 90507 need remove atom 90554 need remove atom 90562 need remove atom 90563 need remove atom 90567 need remove atom 90568 need remove atom 90569 need remove atom 90571 need remove atom 90573 need remove atom 90574 need remove atom 90575 need remove atom 90622 need remove atom 90630 need remove atom 90631 need remove atom 90635 need remove atom 90636 need remove atom 90637 need remove atom 90639 need remove atom 90641 need remove atom 90642 need remove atom 90643 need remove atom 90690 need remove atom 90698 need remove atom 90699 need remove atom 90703 need remove atom 90704 need remove atom 90705 need remove atom 90707 need remove atom 90709 need remove atom 90710 need remove atom 90711 need remove atom 90758 need remove atom 90766 need remove atom 90767 need remove atom 90771 need remove atom 90772 need remove atom 90773 need remove atom 90775 need remove atom 90777 need remove atom 90778 need remove atom 90779 need remove atom 90826 need remove atom 90834 need remove atom 90835 need remove atom 90839 need remove atom 90840 need remove atom 90841 need remove atom 90843 need remove atom 90845 need remove atom 90846 need remove atom 90847 need remove atom 90894 need remove atom 90902 need remove atom 90903 need remove atom 90907 need remove atom 90908 need remove atom 90909 need remove atom 90911 need remove atom 90913 need remove atom 90914 need remove atom 90915 need remove atom 90962 need remove atom 90970 need remove atom 90971 need remove atom 90975 need remove atom 90976 need remove atom 90977 need remove atom 90979 need remove atom 90981 need remove atom 90982 need remove atom 90983 need remove atom 91030 need remove atom 91038 need remove atom 91039 need remove atom 91043 need remove atom 91044 need remove atom 91045 need remove atom 91047 need remove atom 91049 need remove atom 91050 need remove atom 91051 need remove atom 91098 need remove atom 91106 need remove atom 91107 need remove atom 91111 need remove atom 91112 need remove atom 91113 need remove atom 91115 need remove atom 91117 need remove atom 91118 need remove atom 91119 need remove atom 91166 need remove atom 91174 need remove atom 91175 need remove atom 91179 need remove atom 91180 need remove atom 91181 need remove atom 91183 need remove atom 91185 need remove atom 91186 need remove atom 91187 need remove atom 91234 need remove atom 91242 need remove atom 91243 need remove atom 91247 need remove atom 91248 need remove atom 91249 need remove atom 91251 need remove atom 91253 need remove atom 91254 need remove atom 91255 need remove atom 91302 need remove atom 91310 need remove atom 91311 need remove atom 91315 need remove atom 91316 need remove atom 91317 need remove atom 91319 need remove atom 91321 need remove atom 91322 need remove atom 91323 need remove atom 91370 need remove atom 91378 need remove atom 91379 need remove atom 91383 need remove atom 91384 need remove atom 91385 need remove atom 91387 need remove atom 91389 need remove atom 91390 need remove atom 91391 need remove atom 91438 need remove 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remove atom 100292 need remove atom 100293 need remove atom 100295 need remove atom 100297 need remove atom 100298 need remove atom 100299 [I] need removenum=1550 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4659026634e-01 1.7162803274e-01 5.9219236556e-02 dub= -5.7323786928e-01 1.7163183157e-01 -6.0305452558e-02 duc= 5.4659182197e-01 -1.7383193373e-01 5.9219426592e-02 [I] overall tilt ux= -1.1198281356e+00 3.7988261947e-06 -1.1952468911e-01 uy= 1.5556272842e-06 -3.4545996647e-01 1.9003613970e-07 [I] storedr[0]= -1.3948201611e-02 -1.1006110847e-03 -3.5148467743e-04 [I] originally 210800 atoms [I] insert 0 atoms [I] now 210800 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 210800 atoms [I] remove 1550 atoms [I] now 209250 atoms [I] NP=209250 n=209250 [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 Aug 23 23:32:03 2023 CPU time spent: 17.988359 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 23:38:01 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 68 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=254320 [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) = 0.013368983957219 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0058823529411765 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 1.3368983957e-02 0.0000000000e+00 5.8823529412e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=2.015982e+02 pxpb=0.000000e+00 pypb=3.022585e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 121400 need remove atom 121401 need remove atom 121416 need remove atom 121417 need remove atom 121419 need remove atom 121468 need remove atom 121469 need remove atom 121484 need remove atom 121485 need remove atom 121487 need remove atom 121536 need remove atom 121537 need remove atom 121552 need remove atom 121553 need remove atom 121555 need remove atom 121604 need remove atom 121605 need remove atom 121620 need remove atom 121621 need remove atom 121623 need remove atom 121672 need remove atom 121673 need remove atom 121688 need remove atom 121689 need remove atom 121691 need remove atom 121731 need remove atom 121733 need remove atom 121740 need remove atom 121741 need remove atom 121748 need remove atom 121749 need remove atom 121756 need remove atom 121757 need remove atom 121759 need remove atom 121767 need remove atom 121799 need remove atom 121801 need remove atom 121808 need remove atom 121809 need remove atom 121816 need remove atom 121817 need remove atom 121824 need remove atom 121825 need remove atom 121827 need remove atom 121835 need remove atom 121867 need remove atom 121869 need remove atom 121876 need remove atom 121877 need remove atom 121884 need remove atom 121885 need remove atom 121892 need remove atom 121893 need remove atom 121895 need remove atom 121903 need remove atom 121935 need remove atom 121937 need remove atom 121944 need remove atom 121945 need remove atom 121952 need remove atom 121953 need remove atom 121960 need remove atom 121961 need remove atom 121963 need remove atom 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remove atom 122277 need remove atom 122284 need remove atom 122285 need remove atom 122292 need remove atom 122293 need remove atom 122300 need remove atom 122301 need remove atom 122303 need remove atom 122311 need remove atom 122343 need remove atom 122345 need remove atom 122352 need remove atom 122353 need remove atom 122360 need remove atom 122361 need remove atom 122368 need remove atom 122369 need remove atom 122371 need remove atom 122379 need remove atom 122411 need remove atom 122413 need remove atom 122420 need remove atom 122421 need remove atom 122428 need remove atom 122429 need remove atom 122436 need remove atom 122437 need remove atom 122439 need remove atom 122447 need remove atom 122479 need remove atom 122481 need remove atom 122488 need remove atom 122489 need remove atom 122496 need remove atom 122497 need remove atom 122504 need remove atom 122505 need remove atom 122507 need remove atom 122515 need remove atom 122547 need remove atom 122549 need remove atom 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remove atom 123975 need remove atom 123977 need remove atom 123984 need remove atom 123985 need remove atom 123992 need remove atom 123993 need remove atom 124000 need remove atom 124001 need remove atom 124003 need remove atom 124011 need remove atom 124043 need remove atom 124045 need remove atom 124052 need remove atom 124053 need remove atom 124060 need remove atom 124061 need remove atom 124068 need remove atom 124069 need remove atom 124071 need remove atom 124079 need remove atom 124111 need remove atom 124113 need remove atom 124120 need remove atom 124121 need remove atom 124128 need remove atom 124129 need remove atom 124136 need remove atom 124137 need remove atom 124139 need remove atom 124147 need remove atom 124179 need remove atom 124181 need remove atom 124188 need remove atom 124189 need remove atom 124196 need remove atom 124197 need remove atom 124204 need remove atom 124205 need remove atom 124207 need remove atom 124215 need remove atom 124247 need remove atom 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remove atom 125088 need remove atom 125089 need remove atom 125091 need remove atom 125099 need remove atom 125131 need remove atom 125133 need remove atom 125140 need remove atom 125141 need remove atom 125148 need remove atom 125149 need remove atom 125156 need remove atom 125157 need remove atom 125159 need remove atom 125167 need remove atom 125199 need remove atom 125201 need remove atom 125208 need remove atom 125209 need remove atom 125216 need remove atom 125217 need remove atom 125224 need remove atom 125225 need remove atom 125227 need remove atom 125235 need remove atom 125267 need remove atom 125269 need remove atom 125276 need remove atom 125277 need remove atom 125284 need remove atom 125285 need remove atom 125292 need remove atom 125293 need remove atom 125295 need remove atom 125303 need remove atom 125335 need remove atom 125337 need remove atom 125344 need remove atom 125345 need remove atom 125352 need remove atom 125353 need remove atom 125360 need remove atom 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remove atom 125643 need remove atom 125675 need remove atom 125677 need remove atom 125684 need remove atom 125685 need remove atom 125692 need remove atom 125693 need remove atom 125700 need remove atom 125701 need remove atom 125703 need remove atom 125711 need remove atom 125743 need remove atom 125745 need remove atom 125752 need remove atom 125753 need remove atom 125760 need remove atom 125761 need remove atom 125768 need remove atom 125769 need remove atom 125771 need remove atom 125779 need remove atom 125811 need remove atom 125813 need remove atom 125820 need remove atom 125821 need remove atom 125828 need remove atom 125829 need remove atom 125836 need remove atom 125837 need remove atom 125839 need remove atom 125847 need remove atom 125879 need remove atom 125881 need remove atom 125888 need remove atom 125889 need remove atom 125896 need remove atom 125897 need remove atom 125904 need remove atom 125905 need remove atom 125907 need remove atom 125915 need remove atom 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remove atom 126228 need remove atom 126229 need remove atom 126236 need remove atom 126237 need remove atom 126244 need remove atom 126245 need remove atom 126247 need remove atom 126255 need remove atom 126287 need remove atom 126289 need remove atom 126296 need remove atom 126297 need remove atom 126304 need remove atom 126305 need remove atom 126312 need remove atom 126313 need remove atom 126315 need remove atom 126323 need remove atom 126355 need remove atom 126357 need remove atom 126364 need remove atom 126365 need remove atom 126372 need remove atom 126373 need remove atom 126380 need remove atom 126381 need remove atom 126383 need remove atom 126391 need remove atom 126423 need remove atom 126425 need remove atom 126432 need remove atom 126433 need remove atom 126440 need remove atom 126441 need remove atom 126448 need remove atom 126449 need remove atom 126451 need remove atom 126459 need remove atom 126491 need remove atom 126493 need remove atom 126500 need remove atom 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remove atom 126781 need remove atom 126788 need remove atom 126789 need remove atom 126791 need remove atom 126799 need remove atom 126831 need remove atom 126833 need remove atom 126840 need remove atom 126841 need remove atom 126848 need remove atom 126849 need remove atom 126856 need remove atom 126857 need remove atom 126859 need remove atom 126867 need remove atom 126899 need remove atom 126901 need remove atom 126908 need remove atom 126909 need remove atom 126916 need remove atom 126917 need remove atom 126924 need remove atom 126925 need remove atom 126927 need remove atom 126935 need remove atom 126967 need remove atom 126969 need remove atom 126976 need remove atom 126977 need remove atom 126984 need remove atom 126985 need remove atom 126992 need remove atom 126993 need remove atom 126995 need remove atom 127003 need remove atom 127035 need remove atom 127037 need remove atom 127044 need remove atom 127045 need remove atom 127052 need remove atom 127053 need remove atom 127060 need remove atom 127061 need remove atom 127063 need remove atom 127071 need remove atom 127103 need remove atom 127105 need remove atom 127112 need remove atom 127113 need remove atom 127120 need remove atom 127121 need remove atom 127128 need remove atom 127129 need remove atom 127131 need remove atom 127139 need remove atom 127171 need remove atom 127173 need remove atom 127180 need remove atom 127181 need remove atom 127188 need remove atom 127189 need remove atom 127196 need remove atom 127197 need remove atom 127199 need remove atom 127207 need remove atom 127239 need remove atom 127241 need remove atom 127248 need remove atom 127249 need remove atom 127256 need remove atom 127257 need remove atom 127264 need remove atom 127265 need remove atom 127267 need remove atom 127275 need remove atom 127307 need remove atom 127309 need remove atom 127316 need remove atom 127317 need remove atom 127324 need remove atom 127325 need remove atom 127332 need remove atom 127333 need remove atom 127335 need remove atom 127343 need remove atom 127375 need remove atom 127377 need remove atom 127384 need remove atom 127385 need remove atom 127392 need remove atom 127393 need remove atom 127400 need remove atom 127401 need remove atom 127403 need remove atom 127411 need remove atom 127443 need remove atom 127445 need remove atom 127452 need remove atom 127453 need remove atom 127460 need remove atom 127461 need remove atom 127468 need remove atom 127469 need remove atom 127471 need remove atom 127479 need remove atom 127511 need remove atom 127513 need remove atom 127520 need remove atom 127521 need remove atom 127528 need remove atom 127529 need remove atom 127536 need remove atom 127537 need remove atom 127539 need remove atom 127547 need remove atom 127579 need remove atom 127581 need remove atom 127588 need remove atom 127589 need remove atom 127596 need remove atom 127597 need remove atom 127604 need remove atom 127605 need remove atom 127607 need remove atom 127615 need remove atom 127647 need remove atom 127649 need remove atom 127656 need remove atom 127657 need remove atom 127664 need remove atom 127665 need remove atom 127672 need remove atom 127673 need remove atom 127675 need remove atom 127683 need remove atom 127715 need remove atom 127717 need remove atom 127724 need remove atom 127725 need remove atom 127732 need remove atom 127733 need remove atom 127740 need remove atom 127741 need remove atom 127743 need remove atom 127751 need remove atom 127783 need remove atom 127785 need remove atom 127792 need remove atom 127793 need remove atom 127800 need remove atom 127801 need remove atom 127808 need remove atom 127809 need remove atom 127811 need remove atom 127819 need remove atom 127851 need remove atom 127853 need remove atom 127860 need remove atom 127861 need remove atom 127868 need remove atom 127869 need remove atom 127876 need remove atom 127877 need remove atom 127879 need remove atom 127887 need remove atom 127919 need remove atom 127921 need remove atom 127928 need remove atom 127929 need remove atom 127936 need remove atom 127937 need remove atom 127944 need remove atom 127945 need remove atom 127947 need remove atom 127955 need remove atom 127987 need remove atom 127989 need remove atom 127996 need remove atom 127997 need remove atom 128004 need remove atom 128005 need remove atom 128012 need remove atom 128013 need remove atom 128015 need remove atom 128023 need remove atom 128055 need remove atom 128057 need remove atom 128064 need remove atom 128065 need remove atom 128072 need remove atom 128073 need remove atom 128080 need remove atom 128081 need remove atom 128083 need remove atom 128091 need remove atom 128123 need remove atom 128125 need remove atom 128132 need remove atom 128133 need remove atom 128140 need remove atom 128141 need remove atom 128148 need remove atom 128149 need remove atom 128151 need remove atom 128159 need remove atom 128191 need remove atom 128193 need remove atom 128200 need remove atom 128201 need remove atom 128208 need remove atom 128209 need remove atom 128216 need remove atom 128217 need remove atom 128219 need remove atom 128227 need remove atom 128259 need remove atom 128261 need remove atom 128268 need remove atom 128269 need remove atom 128276 need remove atom 128277 need remove atom 128284 need remove atom 128285 need remove atom 128287 need remove atom 128295 need remove atom 128327 need remove atom 128329 need remove atom 128336 need remove atom 128337 need remove atom 128344 need remove atom 128345 need remove atom 128352 need remove atom 128353 need remove atom 128355 need remove atom 128363 need remove atom 128395 need remove atom 128397 need remove atom 128404 need remove atom 128405 need remove atom 128412 need remove atom 128413 need remove atom 128420 need remove atom 128421 need remove atom 128423 need remove atom 128431 need remove atom 128463 need remove atom 128465 need remove atom 128472 need remove atom 128473 need remove atom 128480 need remove atom 128481 need remove atom 128488 need remove atom 128489 need remove atom 128491 need remove atom 128499 need remove atom 128531 need remove atom 128533 need remove atom 128540 need remove atom 128541 need remove atom 128548 need remove atom 128549 need remove atom 128556 need remove atom 128557 need remove atom 128559 need remove atom 128567 need remove atom 128599 need remove atom 128601 need remove atom 128608 need remove atom 128609 need remove atom 128616 need remove atom 128617 need remove atom 128624 need remove atom 128625 need remove atom 128627 need remove atom 128635 need remove atom 128667 need remove atom 128669 need remove atom 128676 need remove atom 128677 need remove atom 128684 need remove atom 128685 need remove atom 128692 need remove atom 128693 need remove atom 128695 need remove atom 128703 need remove atom 128735 need remove atom 128737 need remove atom 128744 need remove atom 128745 need remove atom 128752 need remove atom 128753 need remove atom 128760 need remove atom 128761 need remove atom 128763 need remove atom 128771 need remove atom 128803 need remove atom 128805 need remove atom 128812 need remove atom 128813 need remove atom 128820 need remove atom 128821 need remove atom 128828 need remove atom 128829 need remove atom 128831 need remove atom 128839 need remove atom 128871 need remove atom 128873 need remove atom 128880 need remove atom 128881 need remove atom 128888 need remove atom 128889 need remove atom 128896 need remove atom 128897 need remove atom 128899 need remove atom 128907 need remove atom 128939 need remove atom 128941 need remove atom 128948 need remove atom 128949 need remove atom 128956 need remove atom 128957 need remove atom 128964 need remove atom 128965 need remove atom 128967 need remove atom 128975 need remove atom 129007 need remove atom 129009 need remove atom 129016 need remove atom 129017 need remove atom 129024 need remove atom 129025 need remove atom 129032 need remove atom 129033 need remove atom 129035 need remove atom 129043 need remove atom 129075 need remove atom 129077 need remove atom 129084 need remove atom 129085 need remove atom 129092 need remove atom 129093 need remove atom 129100 need remove atom 129101 need remove atom 129103 need remove atom 129111 need remove atom 129143 need remove atom 129145 need remove atom 129152 need remove atom 129153 need remove atom 129160 need remove atom 129161 need remove atom 129168 need remove atom 129169 need remove atom 129171 need remove atom 129179 need remove atom 129211 need remove atom 129213 need remove atom 129220 need remove atom 129221 need remove atom 129228 need remove atom 129229 need remove atom 129236 need remove atom 129237 need remove atom 129239 need remove atom 129247 need remove atom 129279 need remove atom 129281 need remove atom 129288 need remove atom 129289 need remove atom 129296 need remove atom 129297 need remove atom 129304 need remove atom 129305 need remove atom 129307 need remove atom 129315 need remove atom 129347 need remove atom 129349 need remove atom 129356 need remove atom 129357 need remove atom 129364 need remove atom 129365 need remove atom 129372 need remove atom 129373 need remove atom 129375 need remove atom 129383 need remove atom 129415 need remove atom 129417 need remove atom 129424 need remove atom 129425 need remove atom 129432 need remove atom 129433 need remove atom 129440 need remove atom 129441 need remove atom 129443 need remove atom 129451 need remove atom 129483 need remove atom 129485 need remove atom 129492 need remove atom 129493 need remove atom 129500 need remove atom 129501 need remove atom 129508 need remove atom 129509 need remove atom 129511 need remove atom 129519 need remove atom 129551 need remove atom 129553 need remove atom 129560 need remove atom 129561 need remove atom 129568 need remove atom 129569 need remove atom 129576 need remove atom 129577 need remove atom 129579 need remove atom 129587 need remove atom 129619 need remove atom 129621 need remove atom 129628 need remove atom 129629 need remove atom 129636 need remove atom 129637 need remove atom 129644 need remove atom 129645 need remove atom 129647 need remove atom 129655 need remove atom 129687 need remove atom 129689 need remove atom 129696 need remove atom 129697 need remove atom 129704 need remove atom 129705 need remove atom 129712 need remove atom 129713 need remove atom 129715 need remove atom 129723 need remove atom 129755 need remove atom 129757 need remove atom 129764 need remove atom 129765 need remove atom 129772 need remove atom 129773 need remove atom 129780 need remove atom 129781 need remove atom 129783 need remove atom 129791 need remove atom 129823 need remove atom 129825 need remove atom 129832 need remove atom 129833 need remove atom 129840 need remove atom 129841 need remove atom 129848 need remove atom 129849 need remove atom 129851 need remove atom 129859 need remove atom 129891 need remove atom 129893 need remove atom 129900 need remove atom 129901 need remove atom 129908 need remove atom 129909 need remove atom 129916 need remove atom 129917 need remove atom 129919 need remove atom 129927 need remove atom 129959 need remove atom 129961 need remove atom 129968 need remove atom 129969 need remove atom 129976 need remove atom 129977 need remove atom 129984 need remove atom 129985 need remove atom 129987 need remove atom 129995 need remove atom 130027 need remove atom 130029 need remove atom 130036 need remove atom 130037 need remove atom 130044 need remove atom 130045 need remove atom 130052 need remove atom 130053 need remove atom 130055 need remove atom 130063 need remove atom 130095 need remove atom 130097 need remove atom 130104 need remove atom 130105 need remove atom 130112 need remove atom 130113 need remove atom 130120 need remove atom 130121 need remove atom 130123 need remove atom 130131 need remove atom 130163 need remove atom 130165 need remove atom 130172 need remove atom 130173 need remove atom 130180 need remove atom 130181 need remove atom 130188 need remove atom 130189 need remove atom 130191 need remove atom 130199 need remove atom 130231 need remove atom 130233 need remove atom 130240 need remove atom 130241 need remove atom 130248 need remove atom 130249 need remove atom 130256 need remove atom 130257 need remove atom 130259 need remove atom 130267 need remove atom 130299 need remove atom 130301 need remove atom 130308 need remove atom 130309 need remove atom 130316 need remove atom 130317 need remove atom 130324 need remove atom 130325 need remove atom 130327 need remove atom 130335 need remove atom 130367 need remove atom 130369 need remove atom 130376 need remove atom 130377 need remove atom 130384 need remove atom 130385 need remove atom 130392 need remove atom 130393 need remove atom 130395 need remove atom 130403 need remove atom 130435 need remove atom 130437 need remove atom 130444 need remove atom 130445 need remove atom 130452 need remove atom 130453 need remove atom 130460 need remove atom 130461 need remove atom 130463 need remove atom 130471 need remove atom 130503 need remove atom 130505 need remove atom 130512 need remove atom 130513 need remove atom 130520 need remove atom 130521 need remove atom 130528 need remove atom 130529 need remove atom 130531 need remove atom 130539 need remove atom 130571 need remove atom 130573 need remove atom 130580 need remove atom 130581 need remove atom 130588 need remove atom 130589 need remove atom 130596 need remove atom 130597 need remove atom 130599 need remove atom 130607 need remove atom 130639 need remove atom 130641 need remove atom 130648 need remove atom 130649 need remove atom 130656 need remove atom 130657 need remove atom 130664 need remove atom 130665 need remove atom 130667 need remove atom 130675 need remove atom 130707 need remove atom 130709 need remove atom 130716 need remove atom 130717 need remove atom 130724 need remove atom 130725 need remove atom 130732 need remove atom 130733 need remove atom 130735 need remove atom 130743 need remove atom 130775 need remove atom 130777 need remove atom 130784 need remove atom 130785 need remove atom 130792 need remove atom 130793 need remove atom 130800 need remove atom 130801 need remove atom 130803 need remove atom 130811 need remove atom 130843 need remove atom 130845 need remove atom 130852 need remove atom 130853 need remove atom 130860 need remove atom 130861 need remove atom 130868 need remove atom 130869 need remove atom 130871 need remove atom 130879 need remove atom 130911 need remove atom 130913 need remove atom 130920 need remove atom 130921 need remove atom 130928 need remove atom 130929 need remove atom 130936 need remove atom 130937 need remove atom 130939 need remove atom 130947 need remove atom 130979 need remove atom 130981 need remove atom 130988 need remove atom 130989 need remove atom 130996 need remove atom 130997 need remove atom 131004 need remove atom 131005 need remove atom 131007 need remove atom 131015 need remove atom 131047 need remove atom 131049 need remove atom 131056 need remove atom 131057 need remove atom 131064 need remove atom 131065 need remove atom 131072 need remove atom 131073 need remove atom 131075 need remove atom 131083 need remove atom 131115 need remove atom 131117 need remove atom 131124 need remove atom 131125 need remove atom 131132 need remove atom 131133 need remove atom 131140 need remove atom 131141 need remove atom 131143 need remove atom 131151 need remove atom 131183 need remove atom 131185 need remove atom 131192 need remove atom 131193 need remove atom 131200 need remove atom 131201 need remove atom 131208 need remove atom 131209 need remove atom 131211 need remove atom 131219 need remove atom 131251 need remove atom 131253 need remove atom 131260 need remove atom 131261 need remove atom 131268 need remove atom 131269 need remove atom 131276 need remove atom 131277 need remove atom 131279 need remove atom 131287 need remove atom 131319 need remove atom 131321 need remove atom 131328 need remove atom 131329 need remove atom 131336 need remove atom 131337 need remove atom 131344 need remove atom 131345 need remove atom 131347 need remove atom 131355 need remove atom 131387 need remove atom 131389 need remove atom 131396 need remove atom 131397 need remove atom 131404 need remove atom 131405 need remove atom 131412 need remove atom 131413 need remove atom 131415 need remove atom 131423 need remove atom 131455 need remove atom 131457 need remove atom 131464 need remove atom 131465 need remove atom 131472 need remove atom 131473 need remove atom 131480 need remove atom 131481 need remove atom 131483 need remove atom 131491 need remove atom 131523 need remove atom 131525 need remove atom 131532 need remove atom 131533 need remove atom 131540 need remove atom 131541 need remove atom 131548 need remove atom 131549 need remove atom 131551 need remove atom 131559 need remove atom 131591 need remove atom 131593 need remove atom 131600 need remove atom 131601 need remove atom 131608 need remove atom 131609 need remove atom 131616 need remove atom 131617 need remove atom 131619 need remove atom 131627 need remove atom 131659 need remove atom 131661 need remove atom 131668 need remove atom 131669 need remove atom 131676 need remove atom 131677 need remove atom 131684 need remove atom 131685 need remove atom 131687 need remove atom 131695 need remove atom 131727 need remove atom 131729 need remove atom 131736 need remove atom 131737 need remove atom 131744 need remove atom 131745 need remove atom 131752 need remove atom 131753 need remove atom 131755 need remove atom 131763 need remove atom 131795 need remove atom 131797 need remove atom 131804 need remove atom 131805 need remove atom 131812 need remove atom 131813 need remove atom 131820 need remove atom 131821 need remove atom 131823 need remove atom 131831 need remove atom 131863 need remove atom 131865 need remove atom 131872 need remove atom 131873 need remove atom 131880 need remove atom 131881 need remove atom 131888 need remove atom 131889 need remove atom 131891 need remove atom 131899 need remove atom 131931 need remove atom 131933 need remove atom 131940 need remove atom 131941 need remove atom 131948 need remove atom 131949 need remove atom 131956 need remove atom 131957 need remove atom 131959 need remove atom 131967 need remove atom 131999 need remove atom 132001 need remove atom 132008 need remove atom 132009 need remove atom 132016 need remove atom 132017 need remove atom 132024 need remove atom 132025 need remove atom 132027 need remove atom 132035 need remove atom 132067 need remove atom 132069 need remove atom 132076 need remove atom 132077 need remove atom 132084 need remove atom 132085 need remove atom 132092 need remove atom 132093 need remove atom 132095 need remove atom 132103 need remove atom 132135 need remove atom 132137 need remove atom 132144 need remove atom 132145 need remove atom 132152 need remove atom 132153 need remove atom 132160 need remove atom 132161 need remove atom 132163 need remove atom 132171 need remove atom 132203 need remove atom 132205 need remove atom 132212 need remove atom 132213 need remove atom 132220 need remove atom 132221 need remove atom 132228 need remove atom 132229 need remove atom 132231 need remove atom 132239 need remove atom 132271 need remove atom 132273 need remove atom 132280 need remove atom 132281 need remove atom 132288 need remove atom 132289 need remove atom 132296 need remove atom 132297 need remove atom 132299 need remove atom 132307 need remove atom 132339 need remove atom 132341 need remove atom 132348 need remove atom 132349 need remove atom 132356 need remove atom 132357 need remove atom 132364 need remove atom 132365 need remove atom 132367 need remove atom 132375 need remove atom 132407 need remove atom 132409 need remove atom 132416 need remove atom 132417 need remove atom 132424 need remove atom 132425 need remove atom 132432 need remove atom 132433 need remove atom 132435 need remove atom 132443 need remove atom 132475 need remove atom 132477 need remove atom 132484 need remove atom 132485 need remove atom 132492 need remove atom 132493 need remove atom 132500 need remove atom 132501 need remove atom 132503 need remove atom 132511 need remove atom 132543 need remove atom 132545 need remove atom 132552 need remove atom 132553 need remove atom 132560 need remove atom 132561 need remove atom 132568 need remove atom 132569 need remove atom 132571 need remove atom 132579 need remove atom 132611 need remove atom 132613 need remove atom 132620 need remove atom 132621 need remove atom 132628 need remove atom 132629 need remove atom 132636 need remove atom 132637 need remove atom 132639 need remove atom 132647 need remove atom 132679 need remove atom 132681 need remove atom 132688 need remove atom 132689 need remove atom 132696 need remove atom 132697 need remove atom 132704 need remove atom 132705 need remove atom 132707 need remove atom 132715 need remove atom 132747 need remove atom 132749 need remove atom 132756 need remove atom 132757 need remove atom 132764 need remove atom 132765 need remove atom 132772 need remove atom 132773 need remove atom 132775 need remove atom 132783 need remove atom 132815 need remove atom 132817 need remove atom 132824 need remove atom 132825 need remove atom 132832 need remove atom 132833 need remove atom 132840 need remove atom 132841 need remove atom 132843 need remove atom 132851 need remove atom 132883 need remove atom 132885 need remove atom 132892 need remove atom 132893 need remove atom 132900 need remove atom 132901 need remove atom 132908 need remove atom 132909 need remove atom 132911 need remove atom 132919 need remove atom 132951 need remove atom 132953 need remove atom 132968 need remove atom 132969 need remove atom 132987 need remove atom 133019 need remove atom 133021 need remove atom 133036 need remove atom 133037 need remove atom 133055 need remove atom 133087 need remove atom 133089 need remove atom 133104 need remove atom 133105 need remove atom 133123 need remove atom 133155 need remove atom 133157 need remove atom 133172 need remove atom 133173 need remove atom 133191 need remove atom 133223 need remove atom 133225 need remove atom 133240 need remove atom 133241 need remove atom 133259 [I] need removenum=1700 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4618460102e-01 1.7176599136e-01 5.9142603497e-02 dub= -5.7278897625e-01 1.7176974112e-01 -6.0217445408e-02 duc= 5.4618616025e-01 -1.7395987053e-01 5.9142793405e-02 [I] overall tilt ux= -1.1189735773e+00 3.7497601606e-06 -1.1936004890e-01 uy= 1.5592328105e-06 -3.4572586189e-01 1.8990785910e-07 [I] storedr[0]= -1.3866270510e-02 -1.0955700387e-03 -3.6212180994e-04 [I] originally 254320 atoms [I] insert 0 atoms [I] now 254320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 254320 atoms [I] remove 1700 atoms [I] now 252620 atoms [I] NP=252620 n=252620 [I] ASSIGN finalcnfile = dipole_6.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 23:38:23 2023 CPU time spent: 21.553505 s [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [W] directory output/lammps/in/dipole_ref already exists [I] RERUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Wed Aug 23 23:47:20 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 74 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=301920 [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) = 0.012254901960784 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0058823529411765 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 1.2254901961e-02 0.0000000000e+00 5.8823529412e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=2.199253e+02 pxpb=0.000000e+00 pypb=3.289283e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 132304 need remove atom 132306 need remove atom 132314 need remove atom 132315 need remove atom 132319 need remove atom 132320 need remove atom 132323 need remove atom 132324 need remove atom 132326 need remove atom 132327 need remove atom 132372 need remove atom 132374 need remove atom 132382 need remove atom 132383 need remove atom 132387 need remove atom 132388 need remove atom 132391 need remove atom 132392 need remove atom 132394 need remove atom 132395 need remove atom 132440 need remove atom 132442 need remove atom 132450 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remove atom 144839 [I] need removenum=1850 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4584469492e-01 1.7188123916e-01 5.9078507794e-02 dub= -5.7241254278e-01 1.7188494759e-01 -6.0143828698e-02 duc= 5.4584625715e-01 -1.7406674137e-01 5.9078697593e-02 [I] overall tilt ux= -1.1182572377e+00 3.7084344101e-06 -1.1922233649e-01 uy= 1.5622316843e-06 -3.4594798053e-01 1.8979859624e-07 [I] storedr[0]= -1.3798222264e-02 -1.0913571438e-03 -3.7112701639e-04 [I] originally 301920 atoms [I] insert 0 atoms [I] now 301920 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 301920 atoms [I] remove 1850 atoms [I] now 300070 atoms [I] NP=300070 n=300070 [I] ASSIGN finalcnfile = dipole_6.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 23:47:47 2023 CPU time spent: 25.765936 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 = Thu Aug 24 00:01:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 80 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=424320 [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) = 0.01131221719457 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0049019607843137 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 1.1312217195e-02 0.0000000000e+00 4.9019607843e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=2.382524e+02 pxpb=0.000000e+00 pypb=3.555982e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 204020 need remove atom 204021 need remove atom 204036 need remove atom 204037 need remove atom 204039 need remove atom 204088 need remove atom 204089 need remove atom 204104 need remove atom 204105 need remove atom 204107 need remove atom 204156 need remove atom 204157 need remove atom 204172 need remove atom 204173 need remove atom 204175 need remove atom 204224 need remove atom 204225 need remove atom 204240 need remove atom 204241 need remove atom 204243 need remove atom 204292 need remove atom 204293 need remove atom 204308 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remove atom 220153 need remove atom 220155 need remove atom 220163 need remove atom 220195 need remove atom 220197 need remove atom 220204 need remove atom 220205 need remove atom 220212 need remove atom 220213 need remove atom 220220 need remove atom 220221 need remove atom 220223 need remove atom 220231 need remove atom 220263 need remove atom 220265 need remove atom 220272 need remove atom 220273 need remove atom 220280 need remove atom 220281 need remove atom 220288 need remove atom 220289 need remove atom 220291 need remove atom 220299 need remove atom 220331 need remove atom 220333 need remove atom 220348 need remove atom 220349 need remove atom 220367 need remove atom 220399 need remove atom 220401 need remove atom 220416 need remove atom 220417 need remove atom 220435 need remove atom 220467 need remove atom 220469 need remove atom 220484 need remove atom 220485 need remove atom 220503 need remove atom 220535 need remove atom 220537 need remove atom 220552 need remove atom 220553 need remove atom 220571 need remove atom 220603 need remove atom 220605 need remove atom 220620 need remove atom 220621 need remove atom 220639 need remove atom 220671 need remove atom 220673 need remove atom 220688 need remove atom 220689 need remove atom 220707 [I] need removenum=2400 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4555575842e-01 1.7197895576e-01 5.9024105470e-02 dub= -5.7209233740e-01 1.7198262892e-01 -6.0081339812e-02 duc= 5.4555732318e-01 -1.7415735167e-01 5.9024295174e-02 [I] overall tilt ux= -1.1176480958e+00 3.6731541857e-06 -1.1910544528e-01 uy= 1.5647649528e-06 -3.4613630744e-01 1.8970445388e-07 [I] storedr[0]= -1.3740813062e-02 -1.0877838540e-03 -3.7884760369e-04 [I] originally 424320 atoms [I] insert 0 atoms [I] now 424320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 424320 atoms [I] remove 2400 atoms [I] now 421920 atoms [I] NP=421920 n=421920 [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 = Thu Aug 24 00:02:21 2023 CPU time spent: 36.181377 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 = Thu Aug 24 00:19:56 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 87 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=496944 [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) = 0.010504201680672 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0049019607843137 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 1.0504201681e-02 0.0000000000e+00 4.9019607843e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=2.565796e+02 pxpb=0.000000e+00 pypb=3.867130e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 221996 need remove atom 221997 need remove atom 222004 need remove atom 222006 need remove atom 222007 need remove atom 222011 need remove atom 222012 need remove atom 222015 need remove atom 222016 need remove atom 222019 need remove atom 222064 need remove atom 222065 need remove atom 222072 need remove atom 222074 need remove atom 222075 need remove atom 222079 need remove atom 222080 need remove atom 222083 need remove atom 222084 need remove atom 222087 need remove atom 222132 need remove atom 222133 need remove atom 222140 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remove atom 239754 need remove atom 239755 need remove atom 239763 need remove atom 239764 need remove atom 239820 need remove atom 239822 need remove atom 239823 need remove atom 239831 need remove atom 239832 need remove atom 239888 need remove atom 239890 need remove atom 239891 need remove atom 239899 need remove atom 239900 [I] need removenum=2610 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4690731461e-01 1.7151989750e-01 5.9279233608e-02 dub= -5.7358842305e-01 1.7152373447e-01 -6.0374347378e-02 duc= 5.4690886740e-01 -1.7373164944e-01 5.9279423742e-02 [I] overall tilt ux= -1.1204957377e+00 3.8369786890e-06 -1.1965358099e-01 uy= 1.5527893281e-06 -3.4525154693e-01 1.9013477944e-07 [I] storedr[0]= -1.3788441382e-02 -1.1043601664e-03 -4.1129928133e-04 [I] originally 496944 atoms [I] insert 0 atoms [I] now 496944 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 496944 atoms [I] remove 2610 atoms [I] now 494334 atoms [I] NP=494334 n=494334 [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 = Thu Aug 24 00:20:40 2023 CPU time spent: 42.457735 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 = Thu Aug 24 00:45:00 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.143073618412 [I] ASSIGN makecnspec = 3 [I] ASSIGN makecnspec(1) = 3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 93 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -3 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 3 -1 2 3 1 2 4 0 -3]; basis=[ 0.0294118 0 0.205882 0 0 0 0 0 0 1 0.147059 0 0.0294118 0 2 2.77556e-17 0.5 0.5 0 3 0.117647 0.5 0.323529 0 4 0.0882353 0.5 0.117647 0 5 0.235294 0.5 0.147059 0 6 0.0882353 0 0.617647 0 7 0.0588235 0 0.411765 0 8 0.205882 0 0.441176 0 9 0.176471 0 0.235294 0 10 0.323529 0 0.264706 0 11 0.294118 0 0.0588235 0 12 0.441176 0 0.0882353 0 13 0.0588235 0.5 0.911765 0 14 0.0294118 0.5 0.705882 0 15 0.176471 0.5 0.735294 0 16 0.147059 0.5 0.529412 0 17 0.294118 0.5 0.558824 0 18 0.264706 0.5 0.352941 0 19 0.411765 0.5 0.382353 0 20 0.382353 0.5 0.176471 0 21 0.529412 0.5 0.205882 0 22 0.5 0.5 -5.55112e-17 0 23 0.647059 0.5 0.0294118 0 24 0.117647 0 0.823529 0 25 0.264706 0 0.852941 0 26 0.235294 0 0.647059 0 27 0.382353 0 0.676471 0 28 0.352941 0 0.470588 0 29 0.5 0 0.5 0 30 0.470588 0 0.294118 0 31 0.617647 0 0.323529 0 32 0.588235 0 0.117647 0 33 0.735294 0 0.147059 0 34 0.205882 0.5 0.941176 0 35 0.352941 0.5 0.970588 0 36 0.323529 0.5 0.764706 0 37 0.470588 0.5 0.794118 0 38 0.441176 0.5 0.588235 0 39 0.588235 0.5 0.617647 0 40 0.558824 0.5 0.411765 0 41 0.705882 0.5 0.441176 0 42 0.676471 0.5 0.235294 0 43 0.823529 0.5 0.264706 0 44 0.794118 0.5 0.0588235 0 45 0.941176 0.5 0.0882353 0 46 0.411765 0 0.882353 0 47 0.558824 0 0.911765 0 48 0.529412 0 0.705882 0 49 0.676471 0 0.735294 0 50 0.647059 0 0.529412 0 51 0.794118 0 0.558824 0 52 0.764706 0 0.352941 0 53 0.911765 0 0.382353 0 54 0.882353 0 0.176471 0 55 0.617647 0.5 0.823529 0 56 0.764706 0.5 0.852941 0 57 0.735294 0.5 0.647059 0 58 0.882353 0.5 0.676471 0 59 0.852941 0.5 0.470588 0 60 0.970588 0.5 0.294118 0 61 0.705882 0 0.941176 0 62 0.852941 0 0.970588 0 63 0.823529 0 0.764706 0 64 0.970588 0 0.794118 0 65 0.941176 0 0.588235 0 66 0.911765 0.5 0.882353 0 67 ]; [I] makecn: _NP=664020 [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) = 0.0098039215686274 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.0042016806722689 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27878315979857 [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= 9.8039215686e-03 0.0000000000e+00 4.2016806723e-03 b= 2.6951633928e+00 0.0000000000e+00 3.8115366229e-01 [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=2.695163392782 by=0 pxpa=2.749067e+02 pxpb=0.000000e+00 pypb=4.133829e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 320842 need remove atom 320844 need remove atom 320845 need remove atom 320860 need remove atom 320861 need remove atom 320910 need remove atom 320912 need remove atom 320913 need remove atom 320928 need remove atom 320929 need remove atom 320978 need remove atom 320980 need remove atom 320981 need remove atom 320996 need remove atom 320997 need remove atom 321046 need remove atom 321048 need remove atom 321049 need remove atom 321064 need remove atom 321065 need remove atom 321114 need remove atom 321116 need remove atom 321117 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342944 need remove atom 342945 need remove atom 342952 need remove atom 342953 need remove atom 342960 need remove atom 342961 need remove atom 342971 need remove atom 343003 need remove atom 343004 need remove atom 343010 need remove atom 343012 need remove atom 343013 need remove atom 343020 need remove atom 343021 need remove atom 343028 need remove atom 343029 need remove atom 343039 need remove atom 343071 need remove atom 343072 need remove atom 343078 need remove atom 343080 need remove atom 343081 need remove atom 343088 need remove atom 343089 need remove atom 343096 need remove atom 343097 need remove atom 343107 need remove atom 343139 need remove atom 343140 need remove atom 343146 need remove atom 343148 need remove atom 343149 need remove atom 343156 need remove atom 343157 need remove atom 343164 need remove atom 343165 need remove atom 343175 [I] need removenum=3255 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 5.4659026634e-01 1.7162803274e-01 5.9219236556e-02 dub= -5.7323786928e-01 1.7163183157e-01 -6.0305452558e-02 duc= 5.4659182197e-01 -1.7383193373e-01 5.9219426592e-02 [I] overall tilt ux= -1.1198281356e+00 3.7988261931e-06 -1.1952468911e-01 uy= 1.5556272824e-06 -3.4545996647e-01 1.9003613989e-07 [I] storedr[0]= -1.3739807519e-02 -1.1004247231e-03 -4.1530588827e-04 [I] originally 664020 atoms [I] insert 0 atoms [I] now 664020 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 664020 atoms [I] remove 3255 atoms [I] now 660765 atoms [I] NP=660765 n=660765 [I] ASSIGN finalcnfile = dipole_8.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Thu Aug 24 00:45:59 2023 CPU time spent: 56.788156 s {"realtime":9930.81,"usertime":32286.79,"systime":108.63,"memmax":499240,"memavg":0}