QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters' [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 = Fri Jun 23 16:58:21 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.014705882352941 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.20588235294118 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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 -2.0588235294e-01 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=3.661838e+01 pxpb=0.000000e+00 pypb=5.328757e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 225 need remove atom 273 need remove atom 293 need remove atom 341 need remove atom 361 need remove atom 409 need remove atom 429 need remove atom 477 need remove atom 497 need remove atom 545 need remove atom 565 need remove atom 613 [I] need removenum=12 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0832172013e-01 3.4552978314e-02 -4.0811408088e-01 dub= -1.1354795224e-01 3.4553627691e-02 4.1481356758e-01 duc= 1.0832203884e-01 -3.4971285934e-02 -4.0811539875e-01 [I] overall tilt ux= -2.2186967237e-01 6.4937601743e-07 8.2292764846e-01 uy= 3.1870996900e-07 -6.9524264248e-02 -1.3178629505e-06 [I] storedr[0]= -7.5573718365e-03 -1.2612331171e-04 -2.8566560606e-02 [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 12 atoms [I] now 1620 atoms [I] NP=1620 n=1620 [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 = Fri Jun 23 16:58:22 2023 CPU time spent: 1.041802 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 = Fri Jun 23 17:00:45 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0098039215686274 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.20588235294118 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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 -2.0588235294e-01 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=5.492757e+01 pxpb=0.000000e+00 pypb=8.437198e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1646 need remove atom 1684 need remove atom 1714 need remove atom 1752 need remove atom 1782 need remove atom 1820 need remove atom 1850 need remove atom 1888 need remove atom 1918 need remove atom 1956 need remove atom 1986 need remove atom 2024 need remove atom 2054 need remove atom 2092 need remove atom 2122 need remove atom 2160 need remove atom 2190 need remove atom 2228 need remove atom 2296 [I] need removenum=19 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0981999030e-01 3.4044389588e-02 -4.1799463480e-01 dub= -1.1520798514e-01 3.4045221739e-02 4.2616220651e-01 duc= 1.0982029584e-01 -3.4499580379e-02 -4.1799596969e-01 [I] overall tilt ux= -2.2502797544e-01 8.3215136257e-07 8.4415684131e-01 uy= 3.0553993396e-07 -6.8543969967e-02 -1.3348873195e-06 [I] storedr[0]= -1.2471173151e-02 -2.0017874797e-04 -6.6009129782e-02 [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 19 atoms [I] now 3857 atoms [I] NP=3857 n=3857 [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 = Fri Jun 23 17:00:47 2023 CPU time spent: 2.448037 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 = Fri Jun 23 17:10:17 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0098039215686274 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.10294117647059 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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 -1.0294117647e-01 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=5.492757e+01 pxpb=0.000000e+00 pypb=8.437198e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3278 need remove atom 3316 need remove atom 3346 need remove atom 3384 need remove atom 3414 need remove atom 3452 need remove atom 3482 need remove atom 3520 need remove atom 3550 need remove atom 3588 need remove atom 3618 need remove atom 3656 need remove atom 3686 need remove atom 3724 need remove atom 3754 need remove atom 3792 need remove atom 3822 need remove atom 3860 need remove atom 3890 need remove atom 3928 need remove atom 3958 need remove atom 3996 need remove atom 4026 need remove atom 4064 need remove atom 4094 need remove atom 4132 need remove atom 4162 need remove atom 4200 need remove atom 4230 need remove atom 4268 need remove atom 4298 need remove atom 4336 need remove atom 4366 need remove atom 4404 need remove atom 4434 need remove atom 4472 need remove atom 4540 need remove atom 4608 [I] need removenum=38 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0981999030e-01 3.4044389588e-02 -4.1799463480e-01 dub= -1.1520798514e-01 3.4045221739e-02 4.2616220651e-01 duc= 1.0982029584e-01 -3.4499580379e-02 -4.1799596969e-01 [I] overall tilt ux= -2.2502797544e-01 8.3215136257e-07 8.4415684131e-01 uy= 3.0553993396e-07 -6.8543969967e-02 -1.3348873195e-06 [I] storedr[0]= -1.2471173151e-02 -2.0017874797e-04 -6.6009129782e-02 [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 38 atoms [I] now 7714 atoms [I] NP=7714 n=7714 [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 = Fri Jun 23 17:10:22 2023 CPU time spent: 4.936388 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 = Fri Jun 23 17:16:41 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0073529411764706 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.10294117647059 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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-03 -0.0000000000e+00 -1.0294117647e-01 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=7.323675e+01 pxpb=0.000000e+00 pypb=1.110158e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4237 need remove atom 4305 need remove atom 4353 need remove atom 4373 need remove atom 4421 need remove atom 4441 need remove atom 4489 need remove atom 4509 need remove atom 4557 need remove atom 4577 need remove atom 4625 need remove atom 4645 need remove atom 4693 need remove atom 4713 need remove atom 4761 need remove atom 4781 need remove atom 4829 need remove atom 4849 need remove atom 4897 need remove atom 4917 need remove atom 4965 need remove atom 4985 need remove atom 5033 need remove atom 5053 need remove atom 5101 need remove atom 5121 need remove atom 5169 need remove atom 5189 need remove atom 5237 need remove atom 5257 need remove atom 5305 need remove atom 5325 need remove atom 5373 need remove atom 5393 need remove atom 5441 need remove atom 5461 need remove atom 5509 need remove atom 5529 need remove atom 5577 need remove atom 5597 need remove atom 5645 need remove atom 5665 need remove atom 5713 need remove atom 5733 need remove atom 5781 need remove atom 5801 need remove atom 5849 need remove atom 5869 need remove atom 5917 need remove atom 5937 [I] need removenum=50 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0946061726e-01 3.4169190229e-02 -4.1559201807e-01 dub= -1.1481230534e-01 3.4169980280e-02 4.2340483005e-01 duc= 1.0946092613e-01 -3.4615369867e-02 -4.1559334938e-01 [I] overall tilt ux= -2.2427292260e-01 7.9005110995e-07 8.3899684812e-01 uy= 3.0887839320e-07 -6.8784560096e-02 -1.3313090425e-06 [I] storedr[0]= -1.1210040291e-02 -2.1697607485e-04 -6.7211662625e-02 [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 50 atoms [I] now 13550 atoms [I] NP=13550 n=13550 [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 = Fri Jun 23 17:16:51 2023 CPU time spent: 8.665776 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 = Fri Jun 23 17:21:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0058823529411765 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.10294117647059 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.8823529412e-03 -0.0000000000e+00 -1.0294117647e-01 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=9.154594e+01 pxpb=0.000000e+00 pypb=1.376595e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 9558 need remove atom 9573 need remove atom 9626 need remove atom 9641 need remove atom 9694 need remove atom 9709 need remove atom 9762 need remove atom 9777 need remove atom 9830 need remove atom 9845 need remove atom 9898 need remove atom 9913 need remove atom 9966 need remove atom 9981 need remove atom 10034 need remove atom 10049 need remove atom 10102 need remove atom 10117 need remove atom 10170 need remove atom 10185 need remove atom 10238 need remove atom 10253 need remove atom 10306 need remove atom 10321 need remove atom 10374 need remove atom 10389 need remove atom 10442 need remove atom 10457 need remove atom 10510 need remove atom 10525 need remove atom 10578 need remove atom 10593 need remove atom 10646 need remove atom 10661 need remove atom 10714 need remove atom 10729 need remove atom 10782 need remove atom 10797 need remove atom 10850 need remove atom 10865 need remove atom 10918 need remove atom 10933 need remove atom 10986 need remove atom 11001 need remove atom 11054 need remove atom 11069 need remove atom 11122 need remove atom 11137 need remove atom 11190 need remove atom 11205 need remove atom 11258 need remove atom 11273 need remove atom 11326 need remove atom 11341 need remove atom 11394 need remove atom 11409 need remove atom 11462 need remove atom 11477 need remove atom 11530 need remove atom 11545 need remove atom 11613 need remove atom 11681 [I] need removenum=62 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0924027242e-01 3.4244840153e-02 -4.1412926789e-01 dub= -1.1456890198e-01 3.4245603822e-02 4.2172534416e-01 duc= 1.0924058329e-01 -3.4685546489e-02 -4.1413059684e-01 [I] overall tilt ux= -2.2380917440e-01 7.6366869992e-07 8.3585461205e-01 uy= 3.1086946173e-07 -6.8930386642e-02 -1.3289520762e-06 [I] storedr[0]= -9.7280671732e-03 -2.2047565385e-04 -6.0808048157e-02 [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 62 atoms [I] now 21018 atoms [I] NP=21018 n=21018 [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 = Fri Jun 23 17:22:10 2023 CPU time spent: 13.357136 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 = Fri Jun 23 17:31:07 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0049019607843137 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.068627450980392 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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-03 -0.0000000000e+00 -6.8627450980e-02 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=1.098551e+02 pxpb=0.000000e+00 pypb=1.643033e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 16954 need remove atom 17022 need remove atom 17090 need remove atom 17146 need remove atom 17158 need remove atom 17214 need remove atom 17226 need remove atom 17282 need remove atom 17294 need remove atom 17350 need remove atom 17362 need remove atom 17418 need remove atom 17430 need remove atom 17486 need remove atom 17498 need remove atom 17554 need remove atom 17566 need remove atom 17622 need remove atom 17634 need remove atom 17690 need remove atom 17702 need remove atom 17758 need remove atom 17770 need remove atom 17826 need remove atom 17838 need remove atom 17894 need remove atom 17906 need remove atom 17962 need remove atom 17974 need remove atom 18030 need remove atom 18042 need remove atom 18098 need remove atom 18110 need remove atom 18166 need remove atom 18178 need remove atom 18234 need remove atom 18246 need remove atom 18302 need remove atom 18314 need remove atom 18370 need remove atom 18382 need remove atom 18438 need remove atom 18450 need remove atom 18506 need remove atom 18518 need remove atom 18574 need remove atom 18586 need remove atom 18642 need remove atom 18654 need remove atom 18710 need remove atom 18722 need remove atom 18778 need remove atom 18790 need remove atom 18846 need remove atom 18858 need remove atom 18914 need remove atom 18926 need remove atom 18982 need remove atom 18994 need remove atom 19050 need remove atom 19062 need remove atom 19118 need remove atom 19130 need remove atom 19186 need remove atom 19198 need remove atom 19254 need remove atom 19266 need remove atom 19322 need remove atom 19334 need remove atom 19390 need remove atom 19402 need remove atom 19458 need remove atom 19470 need remove atom 19526 need remove atom 19538 need remove atom 19594 need remove atom 19606 need remove atom 19662 need remove atom 19674 need remove atom 19730 need remove atom 19742 need remove atom 19798 need remove atom 19810 need remove atom 19866 need remove atom 19878 need remove atom 19934 need remove atom 19946 need remove atom 20002 need remove atom 20014 need remove atom 20070 need remove atom 20082 need remove atom 20138 need remove atom 20150 need remove atom 20206 need remove atom 20218 need remove atom 20274 need remove atom 20286 need remove atom 20342 need remove atom 20354 need remove atom 20410 need remove atom 20422 need remove atom 20478 need remove atom 20490 need remove atom 20546 need remove atom 20558 need remove atom 20614 need remove atom 20626 need remove atom 20682 need remove atom 20694 need remove atom 20750 need remove atom 20762 [I] need removenum=111 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0909136081e-01 3.4295588142e-02 -4.1314512992e-01 dub= -1.1440407044e-01 3.4296333745e-02 4.2059508354e-01 duc= 1.0909167300e-01 -3.4732617675e-02 -4.1314645721e-01 [I] overall tilt ux= -2.2349543125e-01 7.4560311691e-07 8.3374021346e-01 uy= 3.1219093814e-07 -6.9028205818e-02 -1.3272909002e-06 [I] storedr[0]= -8.5837700556e-03 -2.2059977342e-04 -5.3883297726e-02 [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 111 atoms [I] now 45177 atoms [I] NP=45177 n=45177 [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 = Fri Jun 23 17:31:39 2023 CPU time spent: 29.485269 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 = Fri Jun 23 17:40:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0042016806722689 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.068627450980392 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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= 4.2016806723e-03 -0.0000000000e+00 -6.8627450980e-02 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=1.281643e+02 pxpb=0.000000e+00 pypb=1.909471e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 28598 need remove atom 28613 need remove atom 28666 need remove atom 28681 need remove atom 28734 need remove atom 28749 need remove atom 28802 need remove atom 28817 need remove atom 28870 need remove atom 28885 need remove atom 28938 need remove atom 28953 need remove atom 29006 need remove atom 29021 need remove atom 29074 need remove atom 29089 need remove atom 29142 need remove atom 29157 need remove atom 29210 need remove atom 29225 need remove atom 29278 need remove atom 29293 need remove atom 29346 need remove atom 29361 need remove atom 29414 need remove atom 29429 need remove atom 29482 need remove atom 29497 need remove atom 29550 need remove atom 29565 need remove atom 29618 need remove atom 29633 need remove atom 29686 need remove atom 29701 need remove atom 29754 need remove atom 29769 need remove atom 29822 need remove atom 29837 need remove atom 29890 need remove atom 29905 need remove atom 29958 need remove atom 29973 need remove atom 30026 need remove atom 30041 need remove atom 30094 need remove atom 30109 need remove atom 30162 need remove atom 30177 need remove atom 30230 need remove atom 30245 need remove atom 30298 need remove atom 30313 need remove atom 30366 need remove atom 30381 need remove atom 30434 need remove atom 30449 need remove atom 30502 need remove atom 30517 need remove atom 30570 need remove atom 30585 need remove atom 30638 need remove atom 30653 need remove atom 30706 need remove atom 30721 need remove atom 30774 need remove atom 30789 need remove atom 30842 need remove atom 30857 need remove atom 30910 need remove atom 30925 need remove atom 30978 need remove atom 30993 need remove atom 31046 need remove atom 31061 need remove atom 31114 need remove atom 31129 need remove atom 31182 need remove atom 31197 need remove atom 31250 need remove atom 31265 need remove atom 31318 need remove atom 31333 need remove atom 31386 need remove atom 31401 need remove atom 31454 need remove atom 31469 need remove atom 31522 need remove atom 31537 need remove atom 31590 need remove atom 31605 need remove atom 31658 need remove atom 31673 need remove atom 31726 need remove atom 31741 need remove atom 31794 need remove atom 31809 need remove atom 31862 need remove atom 31877 need remove atom 31930 need remove atom 31945 need remove atom 31998 need remove atom 32013 need remove atom 32066 need remove atom 32081 need remove atom 32134 need remove atom 32149 need remove atom 32202 need remove atom 32217 need remove atom 32270 need remove atom 32285 need remove atom 32338 need remove atom 32353 need remove atom 32406 need remove atom 32421 need remove atom 32474 need remove atom 32489 need remove atom 32542 need remove atom 32557 need remove atom 32610 need remove atom 32625 need remove atom 32678 need remove atom 32693 need remove atom 32746 need remove atom 32761 need remove atom 32814 need remove atom 32829 need remove atom 32897 need remove atom 32965 need remove atom 33033 [I] need removenum=129 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0898399292e-01 3.4331988792e-02 -4.1243773343e-01 dub= -1.1428505767e-01 3.4332721254e-02 4.1978250951e-01 duc= 1.0898430605e-01 -3.4766378303e-02 -4.1243905948e-01 [I] overall tilt ux= -2.2326905059e-01 7.3246231663e-07 8.3222024293e-01 uy= 3.1313166104e-07 -6.9098367095e-02 -1.3260595696e-06 [I] storedr[0]= -7.7271524161e-03 -2.1986215991e-04 -4.7779600352e-02 [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 129 atoms [I] now 61275 atoms [I] NP=61275 n=61275 [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 = Fri Jun 23 17:41:26 2023 CPU time spent: 39.112333 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 = Fri Jun 23 17:55:09 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0036764705882353 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.051470588235294 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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-03 -0.0000000000e+00 -5.1470588235e-02 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=1.464735e+02 pxpb=0.000000e+00 pypb=2.175909e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 43251 need remove atom 43319 need remove atom 43387 need remove atom 43455 need remove atom 43523 need remove atom 43531 need remove atom 43591 need remove atom 43599 need remove atom 43659 need remove atom 43667 need remove atom 43727 need remove atom 43735 need remove atom 43795 need remove atom 43803 need remove atom 43863 need remove atom 43871 need remove atom 43931 need remove atom 43939 need remove atom 43999 need remove atom 44007 need remove atom 44067 need remove atom 44075 need remove atom 44135 need remove atom 44143 need remove atom 44203 need remove atom 44211 need remove atom 44271 need remove atom 44279 need remove atom 44339 need remove atom 44347 need remove atom 44407 need remove atom 44415 need remove atom 44475 need remove atom 44483 need remove atom 44543 need remove atom 44551 need remove atom 44611 need remove atom 44619 need remove atom 44679 need remove atom 44687 need remove atom 44747 need remove atom 44755 need remove atom 44815 need remove atom 44823 need remove atom 44883 need remove atom 44891 need remove atom 44951 need remove atom 44959 need remove atom 45019 need remove atom 45027 need remove atom 45087 need remove atom 45095 need remove atom 45155 need remove atom 45163 need remove atom 45223 need remove atom 45231 need remove atom 45291 need remove atom 45299 need remove atom 45359 need remove atom 45367 need remove atom 45427 need remove atom 45435 need remove atom 45495 need remove atom 45503 need remove atom 45563 need remove atom 45571 need remove atom 45631 need remove atom 45639 need remove atom 45699 need remove atom 45707 need remove atom 45767 need remove atom 45775 need remove atom 45835 need remove atom 45843 need remove atom 45903 need remove atom 45911 need remove atom 45971 need remove atom 45979 need remove atom 46039 need remove atom 46047 need remove atom 46107 need remove atom 46115 need remove atom 46175 need remove atom 46183 need remove atom 46243 need remove atom 46251 need remove atom 46311 need remove atom 46319 need remove atom 46379 need remove atom 46387 need remove atom 46447 need remove atom 46455 need remove atom 46515 need remove atom 46523 need remove atom 46583 need remove atom 46591 need remove atom 46651 need remove atom 46659 need remove atom 46719 need remove atom 46727 need remove atom 46787 need remove atom 46795 need remove atom 46855 need remove atom 46863 need remove atom 46923 need remove atom 46931 need remove atom 46991 need remove atom 46999 need remove atom 47059 need remove atom 47067 need remove atom 47127 need remove atom 47135 need remove atom 47195 need remove atom 47203 need remove atom 47263 need remove atom 47271 need remove atom 47331 need remove atom 47339 need remove atom 47399 need remove atom 47407 need remove atom 47467 need remove atom 47475 need remove atom 47535 need remove atom 47543 need remove atom 47603 need remove atom 47611 need remove atom 47671 need remove atom 47679 need remove atom 47739 need remove atom 47747 need remove atom 47807 need remove atom 47815 need remove atom 47875 need remove atom 47883 need remove atom 47943 need remove atom 47951 need remove atom 48011 need remove atom 48019 need remove atom 48079 need remove atom 48087 need remove atom 48147 need remove atom 48155 need remove atom 48215 need remove atom 48223 need remove atom 48283 need remove atom 48291 need remove atom 48351 need remove atom 48359 need remove atom 48419 need remove atom 48427 need remove atom 48487 need remove atom 48495 need remove atom 48555 need remove atom 48563 need remove atom 48623 need remove atom 48631 need remove atom 48691 need remove atom 48699 need remove atom 48759 need remove atom 48767 need remove atom 48827 need remove atom 48835 need remove atom 48895 need remove atom 48903 need remove atom 48963 need remove atom 48971 need remove atom 49031 need remove atom 49039 need remove atom 49099 need remove atom 49107 need remove atom 49167 need remove atom 49175 need remove atom 49235 need remove atom 49243 need remove atom 49303 need remove atom 49311 need remove atom 49371 need remove atom 49379 need remove atom 49439 need remove atom 49447 need remove atom 49507 need remove atom 49515 need remove atom 49575 need remove atom 49583 need remove atom 49643 need remove atom 49651 need remove atom 49711 need remove atom 49719 need remove atom 49779 need remove atom 49787 need remove atom 49847 need remove atom 49855 need remove atom 49915 need remove atom 49923 need remove atom 49983 need remove atom 49991 [I] need removenum=196 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0890291276e-01 3.4359371613e-02 -4.1190473941e-01 dub= -1.1419509224e-01 3.4360094089e-02 4.1917019073e-01 duc= 1.0890322660e-01 -3.4791773580e-02 -4.1190606452e-01 [I] overall tilt ux= -2.2309800500e-01 7.2247606012e-07 8.3107493014e-01 uy= 3.1383534366e-07 -6.9151145193e-02 -1.3251112930e-06 [I] storedr[0]= -7.0745136442e-03 -2.1895833130e-04 -4.2631373097e-02 [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 196 atoms [I] now 106428 atoms [I] NP=106428 n=106428 [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 = Fri Jun 23 17:56:23 2023 CPU time spent: 67.944505 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 = Fri Jun 23 18:23:30 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0032679738562091 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.051470588235294 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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= 3.2679738562e-03 -0.0000000000e+00 -5.1470588235e-02 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=1.647827e+02 pxpb=0.000000e+00 pypb=2.486753e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 64775 need remove atom 64843 need remove atom 64911 need remove atom 64979 need remove atom 65032 need remove atom 65047 need remove atom 65100 need remove atom 65115 need remove atom 65168 need remove atom 65183 need remove atom 65236 need remove atom 65251 need remove atom 65304 need remove atom 65319 need remove atom 65372 need remove atom 65387 need remove atom 65440 need remove atom 65455 need remove atom 65508 need remove atom 65523 need remove atom 65576 need remove atom 65591 need remove atom 65644 need remove atom 65659 need remove atom 65712 need remove atom 65727 need remove atom 65780 need remove atom 65795 need remove atom 65848 need remove atom 65863 need remove atom 65916 need remove atom 65931 need remove atom 65984 need remove atom 65999 need remove atom 66052 need remove atom 66067 need remove atom 66120 need remove atom 66135 need remove atom 66188 need remove atom 66203 need remove atom 66256 need remove atom 66271 need remove atom 66324 need remove atom 66339 need remove atom 66392 need remove atom 66407 need remove atom 66460 need remove atom 66475 need remove atom 66528 need remove atom 66543 need remove atom 66596 need remove atom 66611 need remove atom 66664 need remove atom 66679 need remove atom 66732 need remove atom 66747 need remove atom 66800 need remove atom 66815 need remove atom 66868 need remove atom 66883 need remove atom 66936 need remove atom 66951 need remove atom 67004 need remove atom 67019 need remove atom 67072 need remove atom 67087 need remove atom 67140 need remove atom 67155 need remove atom 67208 need remove atom 67223 need remove atom 67276 need remove atom 67291 need remove atom 67344 need remove atom 67359 need remove atom 67412 need remove atom 67427 need remove atom 67480 need remove atom 67495 need remove atom 67548 need remove atom 67563 need remove atom 67616 need remove atom 67631 need remove atom 67684 need remove atom 67699 need remove atom 67752 need remove atom 67767 need remove atom 67820 need remove atom 67835 need remove atom 67888 need remove atom 67903 need remove atom 67956 need remove atom 67971 need remove atom 68024 need remove atom 68039 need remove atom 68092 need remove atom 68107 need remove atom 68160 need remove atom 68175 need remove atom 68228 need remove atom 68243 need remove atom 68296 need remove atom 68311 need remove atom 68364 need remove atom 68379 need remove atom 68432 need remove atom 68447 need remove atom 68500 need remove atom 68515 need remove atom 68568 need remove atom 68583 need remove atom 68636 need remove atom 68651 need remove atom 68704 need remove atom 68719 need remove atom 68772 need remove atom 68787 need remove atom 68840 need remove atom 68855 need remove atom 68908 need remove atom 68923 need remove atom 68976 need remove atom 68991 need remove atom 69044 need remove atom 69059 need remove atom 69112 need remove atom 69127 need remove atom 69180 need remove atom 69195 need remove atom 69248 need remove atom 69263 need remove atom 69316 need remove atom 69331 need remove atom 69384 need remove atom 69399 need remove atom 69452 need remove atom 69467 need remove atom 69520 need remove atom 69535 need remove atom 69588 need remove atom 69603 need remove atom 69656 need remove atom 69671 need remove atom 69724 need remove atom 69739 need remove atom 69792 need remove atom 69807 need remove atom 69860 need remove atom 69875 need remove atom 69928 need remove atom 69943 need remove atom 69996 need remove atom 70011 need remove atom 70064 need remove atom 70079 need remove atom 70132 need remove atom 70147 need remove atom 70200 need remove atom 70215 need remove atom 70268 need remove atom 70283 need remove atom 70336 need remove atom 70351 need remove atom 70404 need remove atom 70419 need remove atom 70472 need remove atom 70487 need remove atom 70540 need remove atom 70555 need remove atom 70608 need remove atom 70623 need remove atom 70676 need remove atom 70691 need remove atom 70744 need remove atom 70759 need remove atom 70812 need remove atom 70827 need remove atom 70880 need remove atom 70895 need remove atom 70948 need remove atom 70963 need remove atom 71016 need remove atom 71031 need remove atom 71084 need remove atom 71099 need remove atom 71152 need remove atom 71167 need remove atom 71220 need remove atom 71235 need remove atom 71288 need remove atom 71303 need remove atom 71356 need remove atom 71371 need remove atom 71424 need remove atom 71439 need remove atom 71492 need remove atom 71507 need remove atom 71560 need remove atom 71575 need remove atom 71628 need remove atom 71643 need remove atom 71696 need remove atom 71711 need remove atom 71764 need remove atom 71779 need remove atom 71832 need remove atom 71847 need remove atom 71900 need remove atom 71915 need remove atom 71968 need remove atom 71983 need remove atom 72036 need remove atom 72051 need remove atom 72104 need remove atom 72119 need remove atom 72172 need remove atom 72187 need remove atom 72240 need remove atom 72255 need remove atom 72308 need remove atom 72323 need remove atom 72376 need remove atom 72444 need remove atom 72512 need remove atom 72580 [I] need removenum=224 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0933864765e-01 3.4211147565e-02 -4.1478136175e-01 dub= -1.1467764588e-01 3.4211923064e-02 4.2247412657e-01 duc= 1.0933895763e-01 -3.4654292674e-02 -4.1478269177e-01 [I] overall tilt ux= -2.2401629353e-01 7.7549956884e-07 8.3725548833e-01 uy= 3.0998578597e-07 -6.8865440239e-02 -1.3300194104e-06 [I] storedr[0]= -6.7225650613e-03 -2.2389431757e-04 -3.6493475096e-02 [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 224 atoms [I] now 136864 atoms [I] NP=136864 n=136864 [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 = Fri Jun 23 18:25:06 2023 CPU time spent: 88.258307 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 = Fri Jun 23 18:45:34 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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=[ 0.852941 0 0.0294118 0 0 0.970588 0 0.205882 0 1 0.764706 0.5 0.147059 0 2 0.911765 0.5 0.117647 0 3 0.882353 0.5 0.323529 0 4 0.558824 0 0.0882353 0 5 0.705882 0 0.0588235 0 6 0.676471 0 0.264706 0 7 0.823529 0 0.235294 0 8 0.794118 0 0.441176 0 9 0.941176 0 0.411765 0 10 0.911765 0 0.617647 0 11 0.352941 0.5 0.0294118 0 12 0.5 0.5 5.55112e-17 0 13 0.470588 0.5 0.205882 0 14 0.617647 0.5 0.176471 0 15 0.588235 0.5 0.382353 0 16 0.735294 0.5 0.352941 0 17 0.705882 0.5 0.558824 0 18 0.852941 0.5 0.529412 0 19 0.823529 0.5 0.735294 0 20 0.970588 0.5 0.705882 0 21 0.941176 0.5 0.911765 0 22 0.264706 0 0.147059 0 23 0.411765 0 0.117647 0 24 0.382353 0 0.323529 0 25 0.529412 0 0.294118 0 26 0.5 0 0.5 0 27 0.647059 0 0.470588 0 28 0.617647 0 0.676471 0 29 0.764706 0 0.647059 0 30 0.735294 0 0.852941 0 31 0.882353 0 0.823529 0 32 0.0588235 0.5 0.0882353 0 33 0.205882 0.5 0.0588235 0 34 0.176471 0.5 0.264706 0 35 0.323529 0.5 0.235294 0 36 0.294118 0.5 0.441176 0 37 0.441176 0.5 0.411765 0 38 0.411765 0.5 0.617647 0 39 0.558824 0.5 0.588235 0 40 0.529412 0.5 0.794118 0 41 0.676471 0.5 0.764706 0 42 0.647059 0.5 0.970588 0 43 0.794118 0.5 0.941176 0 44 0 0 0 0 45 0.117647 0 0.176471 0 46 0.0882353 0 0.382353 0 47 0.235294 0 0.352941 0 48 0.205882 0 0.558824 0 49 0.352941 0 0.529412 0 50 0.323529 0 0.735294 0 51 0.470588 0 0.705882 0 52 0.441176 0 0.911765 0 53 0.588235 0 0.882353 0 54 0.0294118 0.5 0.294118 0 55 -2.77556e-17 0.5 0.5 0 56 0.147059 0.5 0.470588 0 57 0.117647 0.5 0.676471 0 58 0.264706 0.5 0.647059 0 59 0.235294 0.5 0.852941 0 60 0.382353 0.5 0.823529 0 61 0.0588235 0 0.588235 0 62 0.0294118 0 0.794118 0 63 0.176471 0 0.764706 0 64 0.147059 0 0.970588 0 65 0.294118 0 0.941176 0 66 0.0882353 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) = 0.0029411764705882 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.041176470588235 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27960453766028 [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-03 -0.0000000000e+00 -4.1176470588e-02 b= 5.3850553956e-01 0.0000000000e+00 -2.6654664311e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=0.538505539561 by=0 pxpa=1.830919e+02 pxpb=0.000000e+00 pypb=2.753191e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 89763 need remove atom 89771 need remove atom 89831 need remove atom 89839 need remove atom 89899 need remove atom 89907 need remove atom 89967 need remove atom 89975 need remove atom 90035 need remove atom 90043 need remove atom 90103 need remove atom 90111 need remove atom 90171 need remove atom 90179 need remove atom 90239 need remove atom 90247 need remove atom 90307 need remove atom 90315 need remove atom 90375 need remove atom 90383 need remove atom 90443 need remove atom 90451 need remove atom 90511 need remove atom 90519 need remove atom 90579 need remove atom 90587 need remove atom 90647 need remove atom 90655 need remove atom 90715 need remove atom 90723 need remove atom 90783 need remove atom 90791 need remove atom 90851 need remove atom 90859 need remove atom 90919 need remove atom 90927 need remove atom 90987 need remove atom 90995 need remove atom 91055 need remove atom 91063 need remove atom 91123 need remove atom 91131 need remove atom 91191 need remove atom 91199 need remove atom 91259 need remove atom 91267 need remove atom 91327 need remove atom 91335 need remove atom 91395 need remove atom 91403 need remove atom 91463 need remove atom 91471 need remove atom 91531 need remove atom 91539 need remove atom 91599 need remove atom 91607 need remove atom 91667 need remove atom 91675 need remove atom 91735 need remove atom 91743 need remove atom 91803 need remove atom 91811 need remove atom 91871 need remove atom 91879 need remove atom 91939 need remove atom 91947 need remove atom 92007 need remove atom 92015 need remove atom 92075 need remove atom 92083 need remove atom 92143 need remove atom 92151 need remove atom 92211 need remove atom 92219 need remove atom 92279 need remove atom 92287 need remove atom 92347 need remove atom 92355 need remove atom 92415 need remove atom 92423 need remove atom 92483 need remove atom 92491 need remove atom 92551 need remove atom 92559 need remove atom 92619 need remove atom 92627 need remove atom 92687 need remove atom 92695 need remove atom 92755 need remove atom 92763 need remove atom 92823 need remove atom 92831 need remove atom 92891 need remove atom 92899 need remove atom 92959 need remove atom 92967 need remove atom 93027 need remove atom 93035 need remove atom 93095 need remove atom 93103 need remove atom 93163 need remove atom 93171 need remove atom 93231 need remove atom 93239 need remove atom 93299 need remove atom 93307 need remove atom 93367 need remove atom 93375 need remove atom 93435 need remove atom 93443 need remove atom 93503 need remove atom 93511 need remove atom 93571 need remove atom 93579 need remove atom 93639 need remove atom 93647 need remove atom 93707 need remove atom 93715 need remove atom 93775 need remove atom 93783 need remove atom 93843 need remove atom 93851 need remove atom 93911 need remove atom 93919 need remove atom 93979 need remove atom 93987 need remove atom 94047 need remove atom 94055 need remove atom 94115 need remove atom 94123 need remove atom 94183 need remove atom 94191 need remove atom 94251 need remove atom 94259 need remove atom 94319 need remove atom 94327 need remove atom 94387 need remove atom 94395 need remove atom 94455 need remove atom 94463 need remove atom 94523 need remove atom 94531 need remove atom 94591 need remove atom 94599 need remove atom 94659 need remove atom 94667 need remove atom 94727 need remove atom 94735 need remove atom 94795 need remove atom 94803 need remove atom 94863 need remove atom 94871 need remove atom 94931 need remove atom 94939 need remove atom 94999 need remove atom 95007 need remove atom 95067 need remove atom 95075 need remove atom 95135 need remove atom 95143 need remove atom 95203 need remove atom 95211 need remove atom 95271 need remove atom 95279 need remove atom 95339 need remove atom 95347 need remove atom 95407 need remove atom 95415 need remove atom 95475 need remove atom 95483 need remove atom 95543 need remove atom 95551 need remove atom 95611 need remove atom 95619 need remove atom 95679 need remove atom 95687 need remove atom 95747 need remove atom 95755 need remove atom 95815 need remove atom 95823 need remove atom 95883 need remove atom 95891 need remove atom 95951 need remove atom 95959 need remove atom 96019 need remove atom 96027 need remove atom 96087 need remove atom 96095 need remove atom 96155 need remove atom 96163 need remove atom 96223 need remove atom 96231 need remove atom 96291 need remove atom 96299 need remove atom 96359 need remove atom 96367 need remove atom 96427 need remove atom 96435 need remove atom 96495 need remove atom 96503 need remove atom 96563 need remove atom 96571 need remove atom 96631 need remove atom 96639 need remove atom 96699 need remove atom 96707 need remove atom 96767 need remove atom 96775 need remove atom 96835 need remove atom 96843 need remove atom 96903 need remove atom 96911 need remove atom 96971 need remove atom 96979 need remove atom 97039 need remove atom 97047 need remove atom 97107 need remove atom 97115 need remove atom 97175 need remove atom 97183 need remove atom 97243 need remove atom 97251 need remove atom 97311 need remove atom 97319 need remove atom 97379 need remove atom 97387 need remove atom 97447 need remove atom 97455 need remove atom 97515 need remove atom 97523 need remove atom 97583 need remove atom 97591 need remove atom 97651 need remove atom 97659 need remove atom 97719 need remove atom 97727 need remove atom 97787 need remove atom 97795 need remove atom 97855 need remove atom 97863 need remove atom 97923 need remove atom 97931 need remove atom 97991 need remove atom 97999 need remove atom 98059 need remove atom 98067 need remove atom 98127 need remove atom 98135 need remove atom 98195 need remove atom 98203 need remove atom 98263 need remove atom 98271 need remove atom 98331 need remove atom 98339 need remove atom 98399 need remove atom 98407 need remove atom 98467 need remove atom 98475 need remove atom 98535 need remove atom 98543 need remove atom 98603 need remove atom 98611 need remove atom 98671 need remove atom 98679 need remove atom 98739 need remove atom 98747 need remove atom 98807 need remove atom 98815 need remove atom 98875 need remove atom 98883 need remove atom 98943 need remove atom 98951 need remove atom 99011 need remove atom 99019 need remove atom 99079 need remove atom 99087 need remove atom 99147 need remove atom 99155 need remove atom 99215 need remove atom 99223 need remove atom 99283 need remove atom 99291 need remove atom 99351 need remove atom 99359 need remove atom 99419 need remove atom 99427 need remove atom 99487 need remove atom 99495 need remove atom 99555 need remove atom 99563 need remove atom 99623 need remove atom 99631 need remove atom 99691 need remove atom 99699 need remove atom 99759 need remove atom 99767 need remove atom 99827 need remove atom 99835 need remove atom 99895 need remove atom 99903 need remove atom 99963 need remove atom 99971 need remove atom 100031 need remove atom 100039 need remove atom 100099 need remove atom 100107 need remove atom 100167 need remove atom 100175 need remove atom 100235 need remove atom 100243 [I] need removenum=310 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0924027242e-01 3.4244840153e-02 -4.1412926789e-01 dub= -1.1456890198e-01 3.4245603822e-02 4.2172534416e-01 duc= 1.0924058329e-01 -3.4685546489e-02 -4.1413059684e-01 [I] overall tilt ux= -2.2380917440e-01 7.6366869980e-07 8.3585461205e-01 uy= 3.1086946224e-07 -6.8930386642e-02 -1.3289520762e-06 [I] storedr[0]= -6.2934024456e-03 -2.2261890160e-04 -3.3171366548e-02 [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 310 atoms [I] now 210490 atoms [I] NP=210490 n=210490 [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 = Fri Jun 23 18:47:59 2023 CPU time spent: 133.318258 s {"realtime":8451.75,"usertime":22118.68,"systime":240.47,"memmax":165240,"memavg":0}