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 16:56:10 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=3.691226e+01 pxpb=0.000000e+00 pypb=5.371523e+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= 1.0913734555e-01 3.4914577018e-02 -4.1138940622e-01 dub= -1.1439748025e-01 3.4915223202e-02 4.1814265974e-01 duc= 1.0913766671e-01 -3.5335598505e-02 -4.1139073466e-01 [I] overall tilt ux= -2.2353482581e-01 6.4618409432e-07 8.2953206596e-01 uy= 3.2115885891e-07 -7.0250175523e-02 -1.3284394776e-06 [I] storedr[0]= -7.5903504449e-03 -1.2724758323e-04 -2.8795821942e-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 16:56:12 2023 CPU time spent: 1.052740 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 16:56:38 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=5.536839e+01 pxpb=0.000000e+00 pypb=8.504911e+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= 1.1064867386e-01 3.4404769511e-02 -4.2134925667e-01 dub= -1.1607214947e-01 3.4405599842e-02 4.2958237733e-01 duc= 1.1064898178e-01 -3.4862958112e-02 -4.2135060227e-01 [I] overall tilt ux= -2.2672082333e-01 8.3033181431e-07 8.5093163400e-01 uy= 3.0791761298e-07 -6.9267727622e-02 -1.3456004702e-06 [I] storedr[0]= -1.2517679853e-02 -2.0163577196e-04 -6.6538886989e-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 16:56:40 2023 CPU time spent: 2.483900 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 16:56:54 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=5.536839e+01 pxpb=0.000000e+00 pypb=8.504911e+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= 1.1064867386e-01 3.4404769511e-02 -4.2134925667e-01 dub= -1.1607214947e-01 3.4405599842e-02 4.2958237733e-01 duc= 1.1064898178e-01 -3.4862958112e-02 -4.2135060227e-01 [I] overall tilt ux= -2.2672082333e-01 8.3033181431e-07 8.5093163400e-01 uy= 3.0791761298e-07 -6.9267727622e-02 -1.3456004702e-06 [I] storedr[0]= -1.2517679853e-02 -2.0163577196e-04 -6.6538886989e-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 16:57:00 2023 CPU time spent: 4.924209 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 16:57:53 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=7.382452e+01 pxpb=0.000000e+00 pypb=1.119067e+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= 1.1028615500e-01 3.4529881534e-02 -4.1892735770e-01 dub= -1.1567295904e-01 3.4530669443e-02 4.2680287151e-01 duc= 1.1028646628e-01 -3.4978989159e-02 -4.1892869969e-01 [I] overall tilt ux= -2.2595911405e-01 7.8790921362e-07 8.4573022921e-01 uy= 3.1127443263e-07 -6.9508870693e-02 -1.3419934802e-06 [I] storedr[0]= -1.1248539721e-02 -2.1846333281e-04 -6.7751070776e-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 16:58:02 2023 CPU time spent: 8.555327 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 16:58:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=9.228064e+01 pxpb=0.000000e+00 pypb=1.387643e+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= 1.1006388571e-01 3.4605716456e-02 -4.1745286820e-01 dub= -1.1542740313e-01 3.4606477783e-02 4.2510990689e-01 duc= 1.1006419899e-01 -3.5049308513e-02 -4.1745420781e-01 [I] overall tilt ux= -2.2549128884e-01 7.6132687860e-07 8.4256277508e-01 uy= 3.1327635881e-07 -6.9655024970e-02 -1.3396176012e-06 [I] storedr[0]= -9.7604359468e-03 -2.2194962948e-04 -6.1296064009e-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 16:58:59 2023 CPU time spent: 14.363556 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 17:00:01 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=1.107368e+02 pxpb=0.000000e+00 pypb=1.656219e+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= 1.0991367537e-01 3.4656586912e-02 -4.1646083201e-01 dub= -1.1526111686e-01 3.4657330038e-02 4.2397057534e-01 duc= 1.0991398998e-01 -3.5096473834e-02 -4.1646216995e-01 [I] overall tilt ux= -2.2517479223e-01 7.4312525322e-07 8.4043140735e-01 uy= 3.1460499969e-07 -6.9753060746e-02 -1.3379430929e-06 [I] storedr[0]= -8.6122357036e-03 -2.2205624188e-04 -5.4315738895e-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 17:00:33 2023 CPU time spent: 28.679114 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 17:02:16 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=1.291929e+02 pxpb=0.000000e+00 pypb=1.924796e+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= 1.0980537200e-01 3.4693074580e-02 -4.1574775830e-01 dub= -1.1514105521e-01 3.4693804466e-02 4.2315147999e-01 duc= 1.0980568755e-01 -3.5130301166e-02 -4.1574909500e-01 [I] overall tilt ux= -2.2494642721e-01 7.2988591615e-07 8.3889923828e-01 uy= 3.1555080211e-07 -6.9823375746e-02 -1.3367018793e-06 [I] storedr[0]= -7.7530820331e-03 -2.2130364547e-04 -4.8163056211e-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 17:02:59 2023 CPU time spent: 38.877080 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 17:06:17 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=1.476490e+02 pxpb=0.000000e+00 pypb=2.193372e+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= 1.0972358590e-01 3.4720522402e-02 -4.1521048673e-01 dub= -1.1505029770e-01 3.4721242227e-02 4.2253424704e-01 duc= 1.0972390216e-01 -3.5155746166e-02 -4.1521182248e-01 [I] overall tilt ux= -2.2477388360e-01 7.1982500502e-07 8.3774473377e-01 uy= 3.1625827347e-07 -6.9876268568e-02 -1.3357459950e-06 [I] storedr[0]= -7.0987199823e-03 -2.2038788788e-04 -4.2973511785e-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 17:07:30 2023 CPU time spent: 67.544417 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 17:13:34 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=1.661052e+02 pxpb=0.000000e+00 pypb=2.506711e+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= 1.1016311972e-01 3.4571941831e-02 -4.1811019545e-01 dub= -1.1553710806e-01 3.4572715078e-02 4.2586469866e-01 duc= 1.1016343211e-01 -3.5017991481e-02 -4.1811153614e-01 [I] overall tilt ux= -2.2570022779e-01 7.7324721282e-07 8.4397489411e-01 uy= 3.1238787250e-07 -6.9589933312e-02 -1.3406935008e-06 [I] storedr[0]= -6.7472521428e-03 -2.2535988381e-04 -3.6786353997e-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 17:15:10 2023 CPU time spent: 88.548917 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 17:20:35 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [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) = 0.27811768949827 [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= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=1.845613e+02 pxpb=0.000000e+00 pypb=2.775287e+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= 1.1006388571e-01 3.4605716456e-02 -4.1745286820e-01 dub= -1.1542740313e-01 3.4606477783e-02 4.2510990689e-01 duc= 1.1006419899e-01 -3.5049308513e-02 -4.1745420781e-01 [I] overall tilt ux= -2.2549128884e-01 7.6132687865e-07 8.4256277508e-01 uy= 3.1327635903e-07 -6.9655024970e-02 -1.3396176012e-06 [I] storedr[0]= -6.3169297948e-03 -2.2407293110e-04 -3.3437583820e-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 17:23:01 2023 CPU time spent: 134.102881 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 17:31:09 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 68 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 2 -3 1 2 4 0 3]; basis=[ 0.852941 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=254320 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0026737967914438 [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) = 0.27811768949827 [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= 2.6737967914e-03 -0.0000000000e+00 -4.1176470588e-02 b= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=2.030174e+02 pxpb=0.000000e+00 pypb=3.043863e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 121441 need remove atom 121509 need remove atom 121577 need remove atom 121645 need remove atom 121713 need remove atom 121745 need remove atom 121781 need remove atom 121813 need remove atom 121849 need remove atom 121881 need remove atom 121917 need remove atom 121949 need remove atom 121985 need remove atom 122017 need remove atom 122053 need remove atom 122085 need remove atom 122121 need remove atom 122153 need remove atom 122189 need remove atom 122221 need remove atom 122257 need remove atom 122289 need remove atom 122325 need remove atom 122357 need remove atom 122393 need remove atom 122425 need remove atom 122461 need remove atom 122493 need remove atom 122529 need remove atom 122561 need remove atom 122597 need remove atom 122629 need remove atom 122665 need remove atom 122697 need remove atom 122733 need remove atom 122765 need remove atom 122801 need remove atom 122833 need remove atom 122869 need remove atom 122901 need remove atom 122937 need remove atom 122969 need remove atom 123005 need remove atom 123037 need remove atom 123073 need remove atom 123105 need remove atom 123141 need remove atom 123173 need remove atom 123209 need remove atom 123241 need remove atom 123277 need remove atom 123309 need remove atom 123345 need remove atom 123377 need remove atom 123413 need remove atom 123445 need remove atom 123481 need remove atom 123513 need remove atom 123549 need remove atom 123581 need remove atom 123617 need remove atom 123649 need remove atom 123685 need remove atom 123717 need remove atom 123753 need remove atom 123785 need remove atom 123821 need remove atom 123853 need remove atom 123889 need remove atom 123921 need remove atom 123957 need remove atom 123989 need remove atom 124025 need remove atom 124057 need remove atom 124093 need remove atom 124125 need remove atom 124161 need remove atom 124193 need remove atom 124229 need remove atom 124261 need remove atom 124297 need remove atom 124329 need remove atom 124365 need remove atom 124397 need remove atom 124433 need remove atom 124465 need remove atom 124501 need remove atom 124533 need remove atom 124569 need remove atom 124601 need remove atom 124637 need remove atom 124669 need remove atom 124705 need remove atom 124737 need remove atom 124773 need remove atom 124805 need remove atom 124841 need remove atom 124873 need remove atom 124909 need remove atom 124941 need remove atom 124977 need remove atom 125009 need remove atom 125045 need remove atom 125077 need remove atom 125113 need remove atom 125145 need remove atom 125181 need remove atom 125213 need remove atom 125249 need remove atom 125281 need remove atom 125317 need remove atom 125349 need remove atom 125385 need remove atom 125417 need remove atom 125453 need remove atom 125485 need remove atom 125521 need remove atom 125553 need remove atom 125589 need remove atom 125621 need remove atom 125657 need remove atom 125689 need remove atom 125725 need remove atom 125757 need remove atom 125793 need remove atom 125825 need remove atom 125861 need remove atom 125893 need remove atom 125929 need remove atom 125961 need remove atom 125997 need remove atom 126029 need remove atom 126065 need remove atom 126097 need remove atom 126133 need remove atom 126165 need remove atom 126201 need remove atom 126233 need remove atom 126269 need remove atom 126301 need remove atom 126337 need remove atom 126369 need remove atom 126405 need remove atom 126437 need remove atom 126473 need remove atom 126505 need remove atom 126541 need remove atom 126573 need remove atom 126609 need remove atom 126641 need remove atom 126677 need remove atom 126709 need remove atom 126745 need remove atom 126777 need remove atom 126813 need remove atom 126845 need remove atom 126881 need remove atom 126913 need remove atom 126949 need remove atom 126981 need remove atom 127017 need remove atom 127049 need remove atom 127085 need remove atom 127117 need remove atom 127153 need remove atom 127185 need remove atom 127221 need remove atom 127253 need remove atom 127289 need remove atom 127321 need remove atom 127357 need remove atom 127389 need remove atom 127425 need remove atom 127457 need remove atom 127493 need remove atom 127525 need remove atom 127561 need remove atom 127593 need remove atom 127629 need remove atom 127661 need remove atom 127697 need remove atom 127729 need remove atom 127765 need remove atom 127797 need remove atom 127833 need remove atom 127865 need remove atom 127901 need remove atom 127933 need remove atom 127969 need remove atom 128001 need remove atom 128037 need remove atom 128069 need remove atom 128105 need remove atom 128137 need remove atom 128173 need remove atom 128205 need remove atom 128241 need remove atom 128273 need remove atom 128309 need remove atom 128341 need remove atom 128377 need remove atom 128409 need remove atom 128445 need remove atom 128477 need remove atom 128513 need remove atom 128545 need remove atom 128581 need remove atom 128613 need remove atom 128649 need remove atom 128681 need remove atom 128717 need remove atom 128749 need remove atom 128785 need remove atom 128817 need remove atom 128853 need remove atom 128885 need remove atom 128921 need remove atom 128953 need remove atom 128989 need remove atom 129021 need remove atom 129057 need remove atom 129089 need remove atom 129125 need remove atom 129157 need remove atom 129193 need remove atom 129225 need remove atom 129261 need remove atom 129293 need remove atom 129329 need remove atom 129361 need remove atom 129397 need remove atom 129429 need remove atom 129465 need remove atom 129497 need remove atom 129533 need remove atom 129565 need remove atom 129601 need remove atom 129633 need remove atom 129669 need remove atom 129701 need remove atom 129737 need remove atom 129769 need remove atom 129805 need remove atom 129837 need remove atom 129873 need remove atom 129905 need remove atom 129941 need remove atom 129973 need remove atom 130009 need remove atom 130041 need remove atom 130077 need remove atom 130109 need remove atom 130145 need remove atom 130177 need remove atom 130213 need remove atom 130245 need remove atom 130281 need remove atom 130313 need remove atom 130349 need remove atom 130381 need remove atom 130417 need remove atom 130449 need remove atom 130485 need remove atom 130517 need remove atom 130553 need remove atom 130585 need remove atom 130621 need remove atom 130653 need remove atom 130689 need remove atom 130721 need remove atom 130757 need remove atom 130789 need remove atom 130825 need remove atom 130857 need remove atom 130893 need remove atom 130925 need remove atom 130961 need remove atom 130993 need remove atom 131029 need remove atom 131061 need remove atom 131097 need remove atom 131129 need remove atom 131165 need remove atom 131197 need remove atom 131233 need remove atom 131265 need remove atom 131301 need remove atom 131333 need remove atom 131369 need remove atom 131401 need remove atom 131437 need remove atom 131469 need remove atom 131505 need remove atom 131537 need remove atom 131573 need remove atom 131605 need remove atom 131641 need remove atom 131673 need remove atom 131709 need remove atom 131741 need remove atom 131777 need remove atom 131809 need remove atom 131845 need remove atom 131877 need remove atom 131913 need remove atom 131945 need remove atom 131981 need remove atom 132013 need remove atom 132049 need remove atom 132081 need remove atom 132117 need remove atom 132149 need remove atom 132185 need remove atom 132217 need remove atom 132253 need remove atom 132285 need remove atom 132321 need remove atom 132353 need remove atom 132389 need remove atom 132421 need remove atom 132457 need remove atom 132489 need remove atom 132525 need remove atom 132557 need remove atom 132593 need remove atom 132625 need remove atom 132661 need remove atom 132693 need remove atom 132729 need remove atom 132761 need remove atom 132797 need remove atom 132829 need remove atom 132865 need remove atom 132897 need remove atom 132933 need remove atom 132965 need remove atom 133033 need remove atom 133101 need remove atom 133169 need remove atom 133237 [I] need removenum=340 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0998215620e-01 3.4633433117e-02 -4.1691266045e-01 dub= -1.1533696031e-01 3.4634184564e-02 4.2448952001e-01 duc= 1.0998247020e-01 -3.5075006984e-02 -4.1691399916e-01 [I] overall tilt ux= -2.2531911651e-01 7.5144672199e-07 8.4140218045e-01 uy= 3.1400170247e-07 -6.9708440101e-02 -1.3387133177e-06 [I] storedr[0]= -5.9658804859e-03 -2.2295505049e-04 -3.0567919358e-02 [I] originally 254320 atoms [I] insert 0 atoms [I] now 254320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 254320 atoms [I] remove 340 atoms [I] now 253980 atoms [I] NP=253980 n=253980 [I] ASSIGN finalcnfile = dipole_6.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Fri Jun 23 17:34:13 2023 CPU time spent: 170.260955 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 17:44:20 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 74 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 2 -3 1 2 4 0 3]; basis=[ 0.852941 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=301920 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0024509803921569 [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) = 0.27811768949827 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.4509803922e-03 -0.0000000000e+00 -4.1176470588e-02 b= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=2.214735e+02 pxpb=0.000000e+00 pypb=3.312439e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 132264 need remove atom 132292 need remove atom 132332 need remove atom 132360 need remove atom 132400 need remove atom 132428 need remove atom 132468 need remove atom 132496 need remove atom 132536 need remove atom 132564 need remove atom 132604 need remove atom 132632 need remove atom 132672 need remove atom 132700 need remove atom 132740 need remove atom 132768 need remove atom 132808 need remove atom 132836 need remove atom 132876 need remove atom 132904 need remove atom 132944 need remove atom 132972 need remove atom 133012 need remove atom 133040 need remove atom 133080 need remove atom 133108 need remove atom 133148 need remove atom 133176 need remove atom 133216 need remove atom 133244 need remove atom 133284 need remove atom 133312 need remove atom 133352 need remove atom 133380 need remove atom 133420 need remove atom 133448 need remove atom 133488 need remove atom 133516 need remove atom 133556 need remove atom 133584 need remove atom 133624 need remove atom 133652 need remove atom 133692 need remove atom 133720 need remove atom 133760 need remove atom 133788 need remove atom 133828 need remove atom 133856 need remove atom 133896 need remove atom 133924 need remove atom 133964 need remove atom 133992 need remove atom 134032 need remove atom 134060 need remove atom 134100 need remove atom 134128 need remove atom 134168 need remove atom 134196 need remove atom 134236 need remove atom 134264 need remove atom 134304 need remove atom 134332 need remove atom 134372 need remove atom 134400 need remove atom 134440 need remove atom 134468 need remove atom 134508 need remove atom 134536 need remove atom 134576 need remove atom 134604 need remove atom 134644 need remove atom 134672 need remove atom 134712 need remove atom 134740 need remove atom 134780 need remove atom 134808 need remove atom 134848 need remove atom 134876 need remove atom 134916 need remove atom 134944 need remove atom 134984 need remove atom 135012 need remove atom 135052 need remove atom 135080 need remove atom 135120 need remove atom 135148 need remove atom 135188 need remove atom 135216 need remove atom 135256 need remove atom 135284 need remove atom 135324 need remove atom 135352 need remove atom 135392 need remove atom 135420 need remove atom 135460 need remove atom 135488 need remove atom 135528 need remove atom 135556 need remove atom 135596 need remove atom 135624 need remove atom 135664 need remove atom 135692 need remove atom 135732 need remove atom 135760 need remove atom 135800 need remove atom 135828 need remove atom 135868 need remove atom 135896 need remove atom 135936 need remove atom 135964 need remove atom 136004 need remove atom 136032 need remove atom 136072 need remove atom 136100 need remove atom 136140 need remove atom 136168 need remove atom 136208 need remove atom 136236 need remove atom 136276 need remove atom 136304 need remove atom 136344 need remove atom 136372 need remove atom 136412 need remove atom 136440 need remove atom 136480 need remove atom 136508 need remove atom 136548 need remove atom 136576 need remove atom 136616 need remove atom 136644 need remove atom 136684 need remove atom 136712 need remove atom 136752 need remove atom 136780 need remove atom 136820 need remove atom 136848 need remove atom 136888 need remove atom 136916 need remove atom 136956 need remove atom 136984 need remove atom 137024 need remove atom 137052 need remove atom 137092 need remove atom 137120 need remove atom 137160 need remove atom 137188 need remove atom 137228 need remove atom 137256 need remove atom 137296 need remove atom 137324 need remove atom 137364 need remove atom 137392 need remove atom 137432 need remove atom 137460 need remove atom 137500 need remove atom 137528 need remove atom 137568 need remove atom 137596 need remove atom 137636 need remove atom 137664 need remove atom 137704 need remove atom 137732 need remove atom 137772 need remove atom 137800 need remove atom 137840 need remove atom 137868 need remove atom 137908 need remove atom 137936 need remove atom 137976 need remove atom 138004 need remove atom 138044 need remove atom 138072 need remove atom 138112 need remove atom 138140 need remove atom 138180 need remove atom 138208 need remove atom 138248 need remove atom 138276 need remove atom 138316 need remove atom 138344 need remove atom 138384 need remove atom 138412 need remove atom 138452 need remove atom 138480 need remove atom 138520 need remove atom 138548 need remove atom 138588 need remove atom 138616 need remove atom 138656 need remove atom 138684 need remove atom 138724 need remove atom 138752 need remove atom 138792 need remove atom 138820 need remove atom 138860 need remove atom 138888 need remove atom 138928 need remove atom 138956 need remove atom 138996 need remove atom 139024 need remove atom 139064 need remove atom 139092 need remove atom 139132 need remove atom 139160 need remove atom 139200 need remove atom 139228 need remove atom 139268 need remove atom 139296 need remove atom 139336 need remove atom 139364 need remove atom 139404 need remove atom 139432 need remove atom 139472 need remove atom 139500 need remove atom 139540 need remove atom 139568 need remove atom 139608 need remove atom 139636 need remove atom 139676 need remove atom 139704 need remove atom 139744 need remove atom 139772 need remove atom 139812 need remove atom 139840 need remove atom 139880 need remove atom 139908 need remove atom 139948 need remove atom 139976 need remove atom 140016 need remove atom 140044 need remove atom 140084 need remove atom 140112 need remove atom 140152 need remove atom 140180 need remove atom 140220 need remove atom 140248 need remove atom 140288 need remove atom 140316 need remove atom 140356 need remove atom 140384 need remove atom 140424 need remove atom 140452 need remove atom 140492 need remove atom 140520 need remove atom 140560 need remove atom 140588 need remove atom 140628 need remove atom 140656 need remove atom 140696 need remove atom 140724 need remove atom 140764 need remove atom 140792 need remove atom 140832 need remove atom 140860 need remove atom 140900 need remove atom 140928 need remove atom 140968 need remove atom 140996 need remove atom 141036 need remove atom 141064 need remove atom 141104 need remove atom 141132 need remove atom 141172 need remove atom 141200 need remove atom 141240 need remove atom 141268 need remove atom 141308 need remove atom 141336 need remove atom 141376 need remove atom 141404 need remove atom 141444 need remove atom 141472 need remove atom 141512 need remove atom 141540 need remove atom 141580 need remove atom 141608 need remove atom 141648 need remove atom 141676 need remove atom 141716 need remove atom 141744 need remove atom 141784 need remove atom 141812 need remove atom 141852 need remove atom 141880 need remove atom 141920 need remove atom 141948 need remove atom 141988 need remove atom 142016 need remove atom 142056 need remove atom 142084 need remove atom 142124 need remove atom 142152 need remove atom 142192 need remove atom 142220 need remove atom 142260 need remove atom 142288 need remove atom 142328 need remove atom 142356 need remove atom 142396 need remove atom 142424 need remove atom 142464 need remove atom 142492 need remove atom 142532 need remove atom 142560 need remove atom 142600 need remove atom 142628 need remove atom 142668 need remove atom 142696 need remove atom 142736 need remove atom 142764 need remove atom 142804 need remove atom 142832 need remove atom 142872 need remove atom 142900 need remove atom 142940 need remove atom 142968 need remove atom 143008 need remove atom 143036 need remove atom 143076 need remove atom 143104 need remove atom 143144 need remove atom 143172 need remove atom 143212 need remove atom 143240 need remove atom 143280 need remove atom 143308 need remove atom 143348 need remove atom 143376 need remove atom 143416 need remove atom 143444 need remove atom 143484 need remove atom 143512 need remove atom 143552 need remove atom 143580 need remove atom 143620 need remove atom 143648 need remove atom 143688 need remove atom 143716 need remove atom 143756 need remove atom 143784 need remove atom 143824 need remove atom 143852 need remove atom 143892 need remove atom 143920 need remove atom 143960 need remove atom 143988 need remove atom 144028 need remove atom 144056 need remove atom 144096 need remove atom 144124 need remove atom 144164 need remove atom 144192 need remove atom 144232 need remove atom 144260 need remove atom 144300 need remove atom 144328 need remove atom 144368 need remove atom 144396 need remove atom 144436 need remove atom 144464 need remove atom 144504 need remove atom 144532 need remove atom 144572 need remove atom 144600 need remove atom 144640 need remove atom 144668 need remove atom 144708 need remove atom 144736 need remove atom 144776 need remove atom 144804 [I] need removenum=370 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0991367537e-01 3.4656586912e-02 -4.1646083201e-01 dub= -1.1526111686e-01 3.4657330038e-02 4.2397057534e-01 duc= 1.0991398998e-01 -3.5096473834e-02 -4.1646216995e-01 [I] overall tilt ux= -2.2517479223e-01 7.4312525336e-07 8.4043140735e-01 uy= 3.1460499969e-07 -6.9753060746e-02 -1.3379430929e-06 [I] storedr[0]= -5.6745977869e-03 -2.2198500134e-04 -2.8091162959e-02 [I] originally 301920 atoms [I] insert 0 atoms [I] now 301920 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 301920 atoms [I] remove 370 atoms [I] now 301550 atoms [I] NP=301550 n=301550 [I] ASSIGN finalcnfile = dipole_6.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_6.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_6.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Fri Jun 23 17:47:48 2023 CPU time spent: 191.244709 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 18:02:47 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 80 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 2 -3 1 2 4 0 3]; basis=[ 0.852941 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=424320 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.002262443438914 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.034313725490196 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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= 2.2624434389e-03 -0.0000000000e+00 -3.4313725490e-02 b= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=2.399297e+02 pxpb=0.000000e+00 pypb=3.581015e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 204061 need remove atom 204129 need remove atom 204197 need remove atom 204265 need remove atom 204333 need remove atom 204401 need remove atom 204433 need remove atom 204469 need remove atom 204501 need remove atom 204537 need remove atom 204569 need remove atom 204605 need remove atom 204637 need remove atom 204673 need remove atom 204705 need remove atom 204741 need remove atom 204773 need remove atom 204809 need remove atom 204841 need remove atom 204877 need remove atom 204909 need remove atom 204945 need remove atom 204977 need remove atom 205013 need remove atom 205045 need remove atom 205081 need remove atom 205113 need remove atom 205149 need remove atom 205181 need remove atom 205217 need remove atom 205249 need remove atom 205285 need remove atom 205317 need remove atom 205353 need remove atom 205385 need remove atom 205421 need remove atom 205453 need remove atom 205489 need remove atom 205521 need remove atom 205557 need remove atom 205589 need remove atom 205625 need remove atom 205657 need remove atom 205693 need remove atom 205725 need remove atom 205761 need remove atom 205793 need remove atom 205829 need remove atom 205861 need remove atom 205897 need remove atom 205929 need remove atom 205965 need remove atom 205997 need remove atom 206033 need remove atom 206065 need remove atom 206101 need remove atom 206133 need remove atom 206169 need remove atom 206201 need remove atom 206237 need remove atom 206269 need remove atom 206305 need remove atom 206337 need remove atom 206373 need remove atom 206405 need remove atom 206441 need remove atom 206473 need remove atom 206509 need remove atom 206541 need remove atom 206577 need remove atom 206609 need remove atom 206645 need remove atom 206677 need remove atom 206713 need remove atom 206745 need remove atom 206781 need remove atom 206813 need remove atom 206849 need remove atom 206881 need remove atom 206917 need remove atom 206949 need remove atom 206985 need remove atom 207017 need remove atom 207053 need remove atom 207085 need remove atom 207121 need remove atom 207153 need remove atom 207189 need remove atom 207221 need remove atom 207257 need remove atom 207289 need remove atom 207325 need remove atom 207357 need remove atom 207393 need remove atom 207425 need remove atom 207461 need remove atom 207493 need remove atom 207529 need remove atom 207561 need remove atom 207597 need remove atom 207629 need remove atom 207665 need remove atom 207697 need remove atom 207733 need remove atom 207765 need remove atom 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remove atom 220685 [I] need removenum=480 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.0985546349e-01 3.4676218515e-02 -4.1607733490e-01 dub= -1.1519660236e-01 3.4676954536e-02 4.2353007381e-01 duc= 1.0985577860e-01 -3.5114674380e-02 -4.1607867218e-01 [I] overall tilt ux= -2.2505206585e-01 7.3602117784e-07 8.3960740871e-01 uy= 3.1511462513e-07 -6.9790892895e-02 -1.3372794550e-06 [I] storedr[0]= -5.4293149023e-03 -2.2114039132e-04 -2.5937158148e-02 [I] originally 424320 atoms [I] insert 0 atoms [I] now 424320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 424320 atoms [I] remove 480 atoms [I] now 423840 atoms [I] NP=423840 n=423840 [I] ASSIGN finalcnfile = dipole_7.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Fri Jun 23 18:07:39 2023 CPU time spent: 268.692852 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 18:31:27 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 87 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 2 -3 1 2 4 0 3]; basis=[ 0.852941 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=496944 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0021008403361345 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.034313725490196 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.1008403361e-03 -0.0000000000e+00 -3.4313725490e-02 b= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=2.583858e+02 pxpb=0.000000e+00 pypb=3.894354e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 221952 need remove atom 221971 need remove atom 222020 need remove atom 222039 need remove atom 222088 need remove atom 222107 need remove atom 222156 need remove atom 222175 need remove atom 222224 need remove atom 222243 need remove atom 222292 need remove atom 222311 need remove atom 222360 need remove atom 222379 need remove atom 222428 need remove atom 222447 need remove atom 222496 need remove atom 222515 need remove atom 222564 need remove atom 222583 need remove atom 222632 need remove atom 222651 need remove 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remove atom 235416 need remove atom 235435 need remove atom 235484 need remove atom 235503 need remove atom 235552 need remove atom 235571 need remove atom 235620 need remove atom 235639 need remove atom 235688 need remove atom 235707 need remove atom 235756 need remove atom 235775 need remove atom 235824 need remove atom 235843 need remove atom 235892 need remove atom 235911 need remove atom 235960 need remove atom 235979 need remove atom 236028 need remove atom 236047 need remove atom 236096 need remove atom 236115 need remove atom 236164 need remove atom 236183 need remove atom 236232 need remove atom 236251 need remove atom 236300 need remove atom 236319 need remove atom 236368 need remove atom 236387 need remove atom 236436 need remove atom 236455 need remove atom 236504 need remove atom 236523 need remove atom 236572 need remove atom 236591 need remove atom 236640 need remove atom 236659 need remove atom 236708 need remove atom 236727 need remove atom 236776 need remove atom 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remove atom 238223 need remove atom 238272 need remove atom 238291 need remove atom 238340 need remove atom 238359 need remove atom 238408 need remove atom 238427 need remove atom 238476 need remove atom 238495 need remove atom 238544 need remove atom 238563 need remove atom 238612 need remove atom 238631 need remove atom 238680 need remove atom 238699 need remove atom 238748 need remove atom 238767 need remove atom 238816 need remove atom 238835 need remove atom 238884 need remove atom 238903 need remove atom 238952 need remove atom 238971 need remove atom 239020 need remove atom 239039 need remove atom 239088 need remove atom 239107 need remove atom 239156 need remove atom 239175 need remove atom 239224 need remove atom 239243 need remove atom 239292 need remove atom 239311 need remove atom 239360 need remove atom 239379 need remove atom 239428 need remove atom 239447 need remove atom 239496 need remove atom 239564 need remove atom 239632 need remove atom 239700 need remove atom 239768 need remove atom 239836 [I] need removenum=522 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.1012776166e-01 3.4583991355e-02 -4.1787580410e-01 dub= -1.1549803281e-01 3.4584760365e-02 4.2559556563e-01 duc= 1.1012807436e-01 -3.5029164439e-02 -4.1787714441e-01 [I] overall tilt ux= -2.2562579446e-01 7.6900949847e-07 8.4347136973e-01 uy= 3.1270542893e-07 -6.9613155794e-02 -1.3403129364e-06 [I] storedr[0]= -5.2964610375e-03 -2.2429663758e-04 -2.3220860447e-02 [I] originally 496944 atoms [I] insert 0 atoms [I] now 496944 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 496944 atoms [I] remove 522 atoms [I] now 496422 atoms [I] NP=496422 n=496422 [I] ASSIGN finalcnfile = dipole_8.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Fri Jun 23 18:37:16 2023 CPU time spent: 321.797875 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 19:00:16 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1652000099421 [I] ASSIGN makecnspec = -3 [I] ASSIGN makecnspec(1) = -3 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 93 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 3 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -3 -1 2 -3 1 2 4 0 3]; basis=[ 0.852941 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=664020 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0019607843137255 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.029411764705882 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27811768949827 [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= 1.9607843137e-03 -0.0000000000e+00 -2.9411764706e-02 b= 5.4282732340e-01 0.0000000000e+00 -2.6868581697e+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=0.54282732339812 by=0 pxpa=2.768419e+02 pxpb=0.000000e+00 pypb=4.162930e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 320836 need remove atom 320904 need remove atom 320972 need remove atom 321040 need remove atom 321108 need remove atom 321176 need remove atom 321244 need remove atom 321312 need remove atom 321350 need remove atom 321380 need remove atom 321418 need remove atom 321448 need remove atom 321486 need remove atom 321516 need remove atom 321554 need remove atom 321584 need remove atom 321622 need remove atom 321652 need remove atom 321690 need remove atom 321720 need remove atom 321758 need remove atom 321788 need remove atom 321826 need remove atom 321856 need remove atom 321894 need remove atom 321924 need remove atom 321962 need remove atom 321992 need remove atom 322030 need remove atom 322060 need remove atom 322098 need remove atom 322128 need remove atom 322166 need remove atom 322196 need remove atom 322234 need remove atom 322264 need remove atom 322302 need remove atom 322332 need remove atom 322370 need remove atom 322400 need remove atom 322438 need remove atom 322468 need remove atom 322506 need remove atom 322536 need remove atom 322574 need remove atom 322604 need remove atom 322642 need remove atom 322672 need remove atom 322710 need remove atom 322740 need remove atom 322778 need remove atom 322808 need remove atom 322846 need remove atom 322876 need remove atom 322914 need remove atom 322944 need remove atom 322982 need remove atom 323012 need remove atom 323050 need remove atom 323080 need remove atom 323118 need remove atom 323148 need remove atom 323186 need remove atom 323216 need remove atom 323254 need remove atom 323284 need remove atom 323322 need remove atom 323352 need remove atom 323390 need remove atom 323420 need remove atom 323458 need remove atom 323488 need remove atom 323526 need remove atom 323556 need remove atom 323594 need remove atom 323624 need remove atom 323662 need remove atom 323692 need remove atom 323730 need remove atom 323760 need remove atom 323798 need remove atom 323828 need remove atom 323866 need remove atom 323896 need remove atom 323934 need remove atom 323964 need remove atom 324002 need remove atom 324032 need remove atom 324070 need remove atom 324100 need remove atom 324138 need remove atom 324168 need remove atom 324206 need remove atom 324236 need remove atom 324274 need remove atom 324304 need remove atom 324342 need remove atom 324372 need remove atom 324410 need remove atom 324440 need remove atom 324478 need remove atom 324508 need remove atom 324546 need remove atom 324576 need remove atom 324614 need remove atom 324644 need remove atom 324682 need remove atom 324712 need remove atom 324750 need remove atom 324780 need remove atom 324818 need remove atom 324848 need remove atom 324886 need remove atom 324916 need remove atom 324954 need remove atom 324984 need remove atom 325022 need remove atom 325052 need remove atom 325090 need remove atom 325120 need remove atom 325158 need remove atom 325188 need remove atom 325226 need remove atom 325256 need remove atom 325294 need remove atom 325324 need remove atom 325362 need remove atom 325392 need remove atom 325430 need remove atom 325460 need remove atom 325498 need remove atom 325528 need remove atom 325566 need remove atom 325596 need remove atom 325634 need remove atom 325664 need remove atom 325702 need remove atom 325732 need remove atom 325770 need remove atom 325800 need remove atom 325838 need remove atom 325868 need remove atom 325906 need remove atom 325936 need remove atom 325974 need remove atom 326004 need remove atom 326042 need remove atom 326072 need remove atom 326110 need remove atom 326140 need remove atom 326178 need remove atom 326208 need remove atom 326246 need remove atom 326276 need remove atom 326314 need remove atom 326344 need remove atom 326382 need remove atom 326412 need remove atom 326450 need remove atom 326480 need remove atom 326518 need remove atom 326548 need remove atom 326586 need remove atom 326616 need remove atom 326654 need remove atom 326684 need remove atom 326722 need remove atom 326752 need remove atom 326790 need remove atom 326820 need remove atom 326858 need remove atom 326888 need remove atom 326926 need remove atom 326956 need remove atom 326994 need remove atom 327024 need remove atom 327062 need remove atom 327092 need remove atom 327130 need remove atom 327160 need remove atom 327198 need remove atom 327228 need remove atom 327266 need remove atom 327296 need remove atom 327334 need remove atom 327364 need remove atom 327402 need remove atom 327432 need remove atom 327470 need remove atom 327500 need remove atom 327538 need remove atom 327568 need remove atom 327606 need remove atom 327636 need remove atom 327674 need remove atom 327704 need remove atom 327742 need remove atom 327772 need remove atom 327810 need remove atom 327840 need remove atom 327878 need remove atom 327908 need remove atom 327946 need remove atom 327976 need remove atom 328014 need remove atom 328044 need remove atom 328082 need remove atom 328112 need remove atom 328150 need remove atom 328180 need remove atom 328218 need remove atom 328248 need remove atom 328286 need remove atom 328316 need remove atom 328354 need remove atom 328384 need remove atom 328422 need remove atom 328452 need remove atom 328490 need remove atom 328520 need remove atom 328558 need remove atom 328588 need remove atom 328626 need remove atom 328656 need remove atom 328694 need remove atom 328724 need remove atom 328762 need remove atom 328792 need remove atom 328830 need remove atom 328860 need remove atom 328898 need remove atom 328928 need remove atom 328966 need remove atom 328996 need remove atom 329034 need remove atom 329064 need remove atom 329102 need remove atom 329132 need remove atom 329170 need remove atom 329200 need remove atom 329238 need remove atom 329268 need remove atom 329306 need remove atom 329336 need remove atom 329374 need remove atom 329404 need remove atom 329442 need remove atom 329472 need remove atom 329510 need remove atom 329540 need remove atom 329578 need remove atom 329608 need remove atom 329646 need remove atom 329676 need remove atom 329714 need remove atom 329744 need remove atom 329782 need remove atom 329812 need remove atom 329850 need remove atom 329880 need remove atom 329918 need remove atom 329948 need remove atom 329986 need remove atom 330016 need remove atom 330054 need remove atom 330084 need remove atom 330122 need remove atom 330152 need remove atom 330190 need remove atom 330220 need remove atom 330258 need remove atom 330288 need remove atom 330326 need remove atom 330356 need remove atom 330394 need remove atom 330424 need remove atom 330462 need remove atom 330492 need remove atom 330530 need remove atom 330560 need remove atom 330598 need remove atom 330628 need remove atom 330666 need remove atom 330696 need remove atom 330734 need remove atom 330764 need remove atom 330802 need remove atom 330832 need remove atom 330870 need remove atom 330900 need remove atom 330938 need remove atom 330968 need remove atom 331006 need remove atom 331036 need remove atom 331074 need remove atom 331104 need remove atom 331142 need remove atom 331172 need remove atom 331210 need remove atom 331240 need remove atom 331278 need remove atom 331308 need remove atom 331346 need remove atom 331376 need remove atom 331414 need remove atom 331444 need remove atom 331482 need remove atom 331512 need remove atom 331550 need remove atom 331580 need remove atom 331618 need remove atom 331648 need remove atom 331686 need remove atom 331716 need remove atom 331754 need remove atom 331784 need remove atom 331822 need remove atom 331852 need remove atom 331890 need remove atom 331920 need remove atom 331958 need remove atom 331988 need remove atom 332026 need remove atom 332056 need remove atom 332094 need remove atom 332124 need remove atom 332162 need remove atom 332192 need remove atom 332230 need remove atom 332260 need remove atom 332298 need remove atom 332328 need remove atom 332366 need remove atom 332396 need remove atom 332434 need remove atom 332464 need remove atom 332502 need remove atom 332532 need remove atom 332570 need remove atom 332600 need remove atom 332638 need remove atom 332668 need remove atom 332706 need remove atom 332736 need remove atom 332774 need remove atom 332804 need remove atom 332842 need remove atom 332872 need remove atom 332910 need remove atom 332940 need remove atom 332978 need remove atom 333008 need remove atom 333046 need remove atom 333076 need remove atom 333114 need remove atom 333144 need remove atom 333182 need remove atom 333212 need remove atom 333250 need remove atom 333280 need remove atom 333318 need remove atom 333348 need remove atom 333386 need remove atom 333416 need remove atom 333454 need remove atom 333484 need remove atom 333522 need remove atom 333552 need remove atom 333590 need remove atom 333620 need remove atom 333658 need remove atom 333688 need remove atom 333726 need remove atom 333756 need remove atom 333794 need remove atom 333824 need remove atom 333862 need remove atom 333892 need remove atom 333930 need remove atom 333960 need remove atom 333998 need remove atom 334028 need remove atom 334066 need remove atom 334096 need remove atom 334134 need remove atom 334164 need remove atom 334202 need remove atom 334232 need remove atom 334270 need remove atom 334300 need remove atom 334338 need remove atom 334368 need remove atom 334406 need remove atom 334436 need remove atom 334474 need remove atom 334504 need remove atom 334542 need remove atom 334572 need remove atom 334610 need remove atom 334640 need remove atom 334678 need remove atom 334708 need remove atom 334746 need remove atom 334776 need remove atom 334814 need remove atom 334844 need remove atom 334882 need remove atom 334912 need remove atom 334950 need remove atom 334980 need remove atom 335018 need remove atom 335048 need remove atom 335086 need remove atom 335116 need remove atom 335154 need remove atom 335184 need remove atom 335222 need remove atom 335252 need remove atom 335290 need remove atom 335320 need remove atom 335358 need remove atom 335388 need remove atom 335426 need remove atom 335456 need remove atom 335494 need remove atom 335524 need remove atom 335562 need remove atom 335592 need remove atom 335630 need remove atom 335660 need remove atom 335698 need remove atom 335728 need remove atom 335766 need remove atom 335796 need remove atom 335834 need remove atom 335864 need remove atom 335902 need remove atom 335932 need remove atom 335970 need remove atom 336000 need remove atom 336038 need remove atom 336068 need remove atom 336106 need remove atom 336136 need remove atom 336174 need remove atom 336204 need remove atom 336242 need remove atom 336272 need remove atom 336310 need remove atom 336340 need remove atom 336378 need remove atom 336408 need remove atom 336446 need remove atom 336476 need remove atom 336514 need remove atom 336544 need remove atom 336582 need remove atom 336612 need remove atom 336650 need remove atom 336680 need remove atom 336718 need remove atom 336748 need remove atom 336786 need remove atom 336816 need remove atom 336854 need remove atom 336884 need remove atom 336922 need remove atom 336952 need remove atom 336990 need remove atom 337020 need remove atom 337058 need remove atom 337088 need remove atom 337126 need remove atom 337156 need remove atom 337194 need remove atom 337224 need remove atom 337262 need remove atom 337292 need remove atom 337330 need remove atom 337360 need remove atom 337398 need remove atom 337428 need remove atom 337466 need remove atom 337496 need remove atom 337534 need remove atom 337564 need remove atom 337602 need remove atom 337632 need remove atom 337670 need remove atom 337700 need remove atom 337738 need remove atom 337768 need remove atom 337806 need remove atom 337836 need remove atom 337874 need remove atom 337904 need remove atom 337942 need remove atom 337972 need remove atom 338010 need remove atom 338040 need remove atom 338078 need remove atom 338108 need remove atom 338146 need remove atom 338176 need remove atom 338214 need remove atom 338244 need remove atom 338282 need remove atom 338312 need remove atom 338350 need remove atom 338380 need remove atom 338418 need remove atom 338448 need remove atom 338486 need remove atom 338516 need remove atom 338554 need remove atom 338584 need remove atom 338622 need remove atom 338652 need remove atom 338690 need remove atom 338720 need remove atom 338758 need remove atom 338788 need remove atom 338826 need remove atom 338856 need remove atom 338894 need remove atom 338924 need remove atom 338962 need remove atom 338992 need remove atom 339030 need remove atom 339060 need remove atom 339098 need remove atom 339128 need remove atom 339166 need remove atom 339196 need remove atom 339234 need remove atom 339264 need remove atom 339302 need remove atom 339332 need remove atom 339370 need remove atom 339400 need remove atom 339438 need remove atom 339468 need remove atom 339506 need remove atom 339536 need remove atom 339574 need remove atom 339604 need remove atom 339642 need remove atom 339672 need remove atom 339710 need remove atom 339740 need remove atom 339778 need remove atom 339808 need remove atom 339846 need remove atom 339876 need remove atom 339914 need remove atom 339944 need remove atom 339982 need remove atom 340012 need remove atom 340050 need remove atom 340080 need remove atom 340118 need remove atom 340148 need remove atom 340186 need remove atom 340216 need remove atom 340254 need remove atom 340284 need remove atom 340322 need remove atom 340352 need remove atom 340390 need remove atom 340420 need remove atom 340458 need remove atom 340488 need remove atom 340526 need remove atom 340556 need remove atom 340594 need remove atom 340624 need remove atom 340662 need remove atom 340692 need remove atom 340730 need remove atom 340760 need remove atom 340798 need remove atom 340828 need remove atom 340866 need remove atom 340896 need remove atom 340934 need remove atom 340964 need remove atom 341002 need remove atom 341032 need remove atom 341070 need remove atom 341100 need remove atom 341138 need remove atom 341168 need remove atom 341206 need remove atom 341236 need remove atom 341274 need remove atom 341304 need remove atom 341342 need remove atom 341372 need remove atom 341410 need remove atom 341440 need remove atom 341478 need remove atom 341508 need remove atom 341546 need remove atom 341576 need remove atom 341614 need remove atom 341644 need remove atom 341682 need remove atom 341712 need remove atom 341750 need remove atom 341780 need remove atom 341818 need remove atom 341848 need remove atom 341886 need remove atom 341916 need remove atom 341954 need remove atom 341984 need remove atom 342022 need remove atom 342052 need remove atom 342090 need remove atom 342120 need remove atom 342158 need remove atom 342188 need remove atom 342226 need remove atom 342256 need remove atom 342294 need remove atom 342324 need remove atom 342362 need remove atom 342392 need remove atom 342430 need remove atom 342460 need remove atom 342498 need remove atom 342528 need remove atom 342566 need remove atom 342596 need remove atom 342634 need remove atom 342664 need remove atom 342702 need remove atom 342732 need remove atom 342770 need remove atom 342800 need remove atom 342838 need remove atom 342868 need remove atom 342906 need remove atom 342936 need remove atom 342974 need remove atom 343004 need remove atom 343042 need remove atom 343072 need remove atom 343110 need remove atom 343140 need remove atom 343178 [I] need removenum=651 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 1.1006388571e-01 3.4605716456e-02 -4.1745286820e-01 dub= -1.1542740313e-01 3.4606477783e-02 4.2510990689e-01 duc= 1.1006419899e-01 -3.5049308513e-02 -4.1745420781e-01 [I] overall tilt ux= -2.2549128884e-01 7.6132687873e-07 8.4256277508e-01 uy= 3.1327635887e-07 -6.9655024970e-02 -1.3396176027e-06 [I] storedr[0]= -5.1085839645e-03 -2.2340577805e-04 -2.1648719753e-02 [I] originally 664020 atoms [I] insert 0 atoms [I] now 664020 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 664020 atoms [I] remove 651 atoms [I] now 663369 atoms [I] NP=663369 n=663369 [I] ASSIGN finalcnfile = dipole_8.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_8.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_8.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Fri Jun 23 19:07:54 2023 CPU time spent: 420.826926 s {"realtime":10057.36,"usertime":32261.56,"systime":443.36,"memmax":503196,"memavg":0}