QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters2' [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [I] RUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Fri Jun 9 14:51:32 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 1 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 11 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=2244 [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) = 0.058823529411765 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.088235294117647 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [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-02 -0.0000000000e+00 -8.8235294118e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=3.196695e+01 pxpb=0.000000e+00 pypb=4.923896e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 684 need remove atom 698 need remove atom 701 need remove atom 703 need remove atom 705 need remove atom 717 need remove atom 719 need remove atom 721 need remove atom 724 need remove atom 726 need remove atom 738 need remove atom 740 need remove atom 888 need remove atom 902 need remove atom 905 need remove atom 907 need remove atom 909 need remove atom 921 need remove atom 923 need remove atom 925 need remove atom 928 need remove atom 930 need remove atom 942 need remove atom 944 need remove atom 1092 need remove atom 1106 need remove atom 1109 need remove atom 1111 need remove atom 1113 need remove atom 1125 need remove atom 1127 need remove atom 1129 need remove atom 1132 need remove atom 1134 need remove atom 1146 need remove atom 1148 need remove atom 1296 need remove atom 1310 need remove atom 1313 need remove atom 1315 need remove atom 1317 need remove atom 1329 need remove atom 1331 need remove atom 1333 need remove atom 1336 need remove atom 1338 need remove atom 1350 need remove atom 1352 need remove atom 1500 need remove atom 1514 need remove atom 1517 need remove atom 1519 need remove atom 1521 need remove atom 1533 need remove atom 1535 need remove atom 1537 need remove atom 1540 need remove atom 1542 need remove atom 1554 need remove atom 1556 need remove atom 1704 need remove atom 1737 need remove atom 1739 need remove atom 1741 need remove atom 1744 need remove atom 1746 [I] need removenum=66 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8395289185e-01 1.1843608277e-01 -3.1314452599e-01 dub= -4.0282404513e-01 1.1843905280e-01 3.1931107836e-01 duc= 3.8395395660e-01 -1.2003476850e-01 -3.1314552536e-01 [I] overall tilt ux= -7.8677693699e-01 2.9700248427e-06 6.3245560434e-01 uy= 1.0647491845e-06 -2.3847085128e-01 -9.9937156106e-07 [I] storedr[0]= -2.2357112018e-04 -8.0546114986e-04 2.1967900697e-02 [I] originally 2244 atoms [I] insert 0 atoms [I] now 2244 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2244 atoms [I] remove 66 atoms [I] now 2178 atoms [I] NP=2178 n=2178 [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 9 14:51:32 2023 CPU time spent: 0.189755 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 9 14:51:47 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 2 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 21 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=8568 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.029411764705882 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.088235294117647 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.9411764706e-02 -0.0000000000e+00 -8.8235294118e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=6.393391e+01 pxpb=0.000000e+00 pypb=9.400164e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1025 need remove atom 1027 need remove atom 1029 need remove atom 1031 need remove atom 1032 need remove atom 1033 need remove atom 1225 need remove atom 1226 need remove atom 1229 need remove atom 1231 need remove atom 1233 need remove atom 1235 need remove atom 1236 need remove atom 1237 need remove atom 1248 need remove atom 1250 need remove atom 1429 need remove atom 1430 need remove atom 1433 need remove atom 1435 need remove atom 1437 need remove atom 1439 need remove atom 1440 need remove atom 1441 need remove atom 1452 need remove atom 1454 need remove atom 1633 need remove atom 1634 need remove atom 1637 need remove atom 1639 need remove atom 1641 need remove atom 1643 need remove atom 1644 need remove atom 1645 need remove atom 1656 need remove atom 1658 need remove atom 1837 need remove atom 1838 need remove atom 1841 need remove atom 1843 need remove atom 1845 need remove atom 1847 need remove atom 1848 need remove atom 1849 need remove atom 1860 need remove atom 1862 need remove atom 2041 need remove atom 2042 need remove atom 2045 need remove atom 2047 need remove atom 2049 need remove atom 2051 need remove atom 2052 need remove atom 2053 need remove atom 2064 need remove atom 2066 need remove atom 2245 need remove atom 2246 need remove atom 2249 need remove atom 2251 need remove atom 2253 need remove atom 2255 need remove atom 2256 need remove atom 2257 need remove atom 2268 need remove atom 2270 need remove atom 2449 need remove atom 2450 need remove atom 2453 need remove atom 2455 need remove atom 2457 need remove atom 2459 need remove atom 2460 need remove atom 2461 need remove atom 2472 need remove atom 2474 need remove atom 2653 need remove atom 2654 need remove atom 2657 need remove atom 2659 need remove atom 2661 need remove atom 2663 need remove atom 2664 need remove atom 2665 need remove atom 2676 need remove atom 2678 need remove atom 2857 need remove atom 2858 need remove atom 2861 need remove atom 2863 need remove atom 2865 need remove atom 2867 need remove atom 2868 need remove atom 2869 need remove atom 2880 need remove atom 2882 need remove atom 3061 need remove atom 3062 need remove atom 3065 need remove atom 3067 need remove atom 3069 need remove atom 3071 need remove atom 3072 need remove atom 3073 need remove atom 3084 need remove atom 3086 need remove atom 5696 need remove atom 5700 need remove atom 5900 need remove atom 5904 need remove atom 6104 need remove atom 6108 need remove atom 6308 need remove atom 6312 need remove atom 6512 need remove atom 6516 need remove atom 6716 need remove atom 6720 need remove atom 6920 need remove atom 6924 need remove atom 7124 need remove atom 7128 need remove atom 7328 need remove atom 7332 need remove atom 7532 need remove atom 7536 [I] need removenum=126 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.7948520112e-01 1.1997508511e-01 -3.0679818065e-01 dub= -3.9788443708e-01 1.1997751616e-01 3.1202358264e-01 duc= 3.7948630601e-01 -1.2146300463e-01 -3.0679916956e-01 [I] overall tilt ux= -7.7736963820e-01 2.4310444325e-06 6.1882176329e-01 uy= 1.1048922640e-06 -2.4143808975e-01 -9.8890959266e-07 [I] storedr[0]= -1.3791082881e-02 -4.0977980649e-04 -2.2845721861e-03 [I] originally 8568 atoms [I] insert 0 atoms [I] now 8568 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 8568 atoms [I] remove 126 atoms [I] now 8442 atoms [I] NP=8442 n=8442 [I] ASSIGN finalcnfile = dipole_1.1.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.1.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.1.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 9 14:51:48 2023 CPU time spent: 0.730713 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 9 14:53:00 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 32 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=39168 [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) = 0.019607843137255 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.044117647058824 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [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-02 -0.0000000000e+00 -4.4117647059e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=9.590086e+01 pxpb=0.000000e+00 pypb=1.432406e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 16407 need remove atom 16409 need remove atom 16411 need remove atom 16444 need remove atom 16446 need remove atom 16448 need remove atom 16611 need remove atom 16613 need remove atom 16615 need remove atom 16648 need remove atom 16650 need remove atom 16652 need remove atom 16815 need remove atom 16817 need remove atom 16819 need remove atom 16831 need remove atom 16833 need remove atom 16835 need remove atom 16838 need remove atom 16840 need remove atom 16842 need remove atom 16852 need remove atom 16854 need remove atom 16856 need remove atom 17019 need remove atom 17021 need remove atom 17023 need remove atom 17035 need remove atom 17037 need remove atom 17039 need remove atom 17042 need remove atom 17044 need remove atom 17046 need remove atom 17056 need remove atom 17058 need remove atom 17060 need remove atom 17223 need remove atom 17225 need remove atom 17227 need remove atom 17239 need remove atom 17241 need remove atom 17243 need remove atom 17246 need remove atom 17248 need remove atom 17250 need remove atom 17260 need remove atom 17262 need remove atom 17264 need remove atom 17427 need remove atom 17429 need remove atom 17431 need remove atom 17443 need remove atom 17445 need remove atom 17447 need remove atom 17450 need remove atom 17452 need remove atom 17454 need remove atom 17464 need remove atom 17466 need remove atom 17468 need remove atom 17631 need remove atom 17633 need remove atom 17635 need remove atom 17647 need remove atom 17649 need remove atom 17651 need remove atom 17654 need remove atom 17656 need remove atom 17658 need remove atom 17668 need remove atom 17670 need remove atom 17672 need remove atom 17835 need remove atom 17837 need remove atom 17839 need remove atom 17851 need remove atom 17853 need remove atom 17855 need remove atom 17858 need remove atom 17860 need remove atom 17862 need remove atom 17872 need remove atom 17874 need remove atom 17876 need remove atom 18039 need remove atom 18041 need remove atom 18043 need remove atom 18055 need remove atom 18057 need remove atom 18059 need remove atom 18062 need remove atom 18064 need remove atom 18066 need remove atom 18076 need remove atom 18078 need remove atom 18080 need remove atom 18243 need remove atom 18245 need remove atom 18247 need remove atom 18259 need remove atom 18261 need remove atom 18263 need remove atom 18266 need remove atom 18268 need remove atom 18270 need remove atom 18280 need remove atom 18282 need remove atom 18284 need remove atom 18447 need remove atom 18449 need remove atom 18451 need remove atom 18463 need remove atom 18465 need remove atom 18467 need remove atom 18470 need remove atom 18472 need remove atom 18474 need remove atom 18484 need remove atom 18486 need remove atom 18488 need remove atom 18651 need remove atom 18653 need remove atom 18655 need remove atom 18667 need remove atom 18669 need remove atom 18671 need remove atom 18674 need remove atom 18676 need remove atom 18678 need remove atom 18688 need remove atom 18690 need remove atom 18692 need remove atom 18855 need remove atom 18857 need remove atom 18859 need remove atom 18871 need remove atom 18873 need remove atom 18875 need remove atom 18878 need remove atom 18880 need remove atom 18882 need remove atom 18892 need remove atom 18894 need remove atom 18896 need remove atom 19059 need remove atom 19061 need remove atom 19063 need remove atom 19075 need remove atom 19077 need remove atom 19079 need remove atom 19082 need remove atom 19084 need remove atom 19086 need remove atom 19096 need remove atom 19098 need remove atom 19100 need remove atom 19263 need remove atom 19265 need remove atom 19267 need remove atom 19279 need remove atom 19281 need remove atom 19283 need remove atom 19286 need remove atom 19288 need remove atom 19290 need remove atom 19300 need remove atom 19302 need remove atom 19304 need remove atom 19467 need remove atom 19469 need remove atom 19471 need remove atom 19483 need remove atom 19485 need remove atom 19487 need remove atom 19490 need remove atom 19492 need remove atom 19494 need remove atom 19504 need remove atom 19506 need remove atom 19508 need remove atom 19671 need remove atom 19673 need remove atom 19675 need remove atom 19687 need remove atom 19689 need remove atom 19691 need remove atom 19694 need remove atom 19696 need remove atom 19698 need remove atom 19708 need remove atom 19710 need remove atom 19712 need remove atom 19875 need remove atom 19877 need remove atom 19879 need remove atom 19891 need remove atom 19893 need remove atom 19895 need remove atom 19898 need remove atom 19900 need remove atom 19902 need remove atom 19912 need remove atom 19914 need remove atom 19916 need remove atom 20079 need remove atom 20081 need remove atom 20083 need remove atom 20095 need remove atom 20097 need remove atom 20099 need remove atom 20102 need remove atom 20104 need remove atom 20106 need remove atom 20116 need remove atom 20118 need remove atom 20120 need remove atom 20283 need remove atom 20285 need remove atom 20287 need remove atom 20299 need remove atom 20301 need remove atom 20303 need remove atom 20306 need remove atom 20308 need remove atom 20310 need remove atom 20320 need remove atom 20322 need remove atom 20324 need remove atom 20487 need remove atom 20489 need remove atom 20491 need remove atom 20503 need remove atom 20505 need remove atom 20507 need remove atom 20510 need remove atom 20512 need remove atom 20514 need remove atom 20524 need remove atom 20526 need remove atom 20528 need remove atom 20691 need remove atom 20693 need remove atom 20695 need remove atom 20707 need remove atom 20709 need remove atom 20711 need remove atom 20714 need remove atom 20716 need remove atom 20718 need remove atom 20728 need remove atom 20730 need remove atom 20732 need remove atom 20895 need remove atom 20897 need remove atom 20899 need remove atom 20911 need remove 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need remove atom 21711 need remove atom 21713 need remove atom 21715 need remove atom 21727 need remove atom 21729 need remove atom 21731 need remove atom 21734 need remove atom 21736 need remove atom 21738 need remove atom 21748 need remove atom 21750 need remove atom 21752 need remove atom 21915 need remove atom 21917 need remove atom 21919 need remove atom 21931 need remove atom 21933 need remove atom 21935 need remove atom 21938 need remove atom 21940 need remove atom 21942 need remove atom 21952 need remove atom 21954 need remove atom 21956 need remove atom 22119 need remove atom 22121 need remove atom 22123 need remove atom 22135 need remove atom 22137 need remove atom 22139 need remove atom 22142 need remove atom 22144 need remove atom 22146 need remove atom 22156 need remove atom 22158 need remove atom 22160 need remove atom 22323 need remove atom 22325 need remove atom 22327 need remove atom 22339 need remove atom 22341 need remove atom 22343 need remove atom 22346 need remove atom 22348 need remove atom 22350 need remove atom 22360 need remove atom 22362 need remove atom 22364 need remove atom 22527 need remove atom 22529 need remove atom 22531 need remove atom 22543 need remove atom 22545 need remove atom 22547 need remove atom 22550 need remove atom 22552 need remove atom 22554 need remove atom 22564 need remove atom 22566 need remove atom 22568 need remove atom 22731 need remove atom 22733 need remove atom 22735 need remove atom 22747 need remove atom 22749 need remove atom 22751 need remove atom 22754 need remove atom 22756 need remove atom 22758 need remove atom 22768 need remove atom 22770 need remove atom 22772 need remove atom 22951 need remove atom 22953 need remove atom 22955 need remove atom 22958 need remove atom 22960 need remove atom 22962 need remove atom 23155 need remove atom 23157 need remove atom 23159 need remove atom 23162 need remove atom 23164 need remove atom 23166 [I] need removenum=384 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8102167932e-01 1.1945471592e-01 -3.0895858909e-01 dub= -3.9959109090e-01 1.1945733783e-01 3.1450586930e-01 duc= 3.8102277097e-01 -1.2098021048e-01 -3.0895958194e-01 [I] overall tilt ux= -7.8061277022e-01 2.6219046021e-06 6.2346445839e-01 uy= 1.0916544889e-06 -2.4043492640e-01 -9.9284856248e-07 [I] storedr[0]= -4.3206299251e-02 -6.3872860974e-04 -5.0164423685e-02 [I] originally 39168 atoms [I] insert 0 atoms [I] now 39168 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 39168 atoms [I] remove 384 atoms [I] now 38784 atoms [I] NP=38784 n=38784 [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 9 14:53:04 2023 CPU time spent: 3.302586 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 9 14:55:13 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 43 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=70176 [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) = -0.044117647058824 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [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 -4.4117647059e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=1.278678e+02 pxpb=0.000000e+00 pypb=1.924796e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 22032 need remove atom 22033 need remove atom 22034 need remove atom 22035 need remove atom 22037 need remove atom 22039 need remove atom 22042 need remove atom 22043 need remove atom 22044 need remove atom 22054 need remove atom 22056 need remove atom 22058 need remove atom 22236 need remove atom 22237 need remove atom 22238 need remove atom 22239 need remove atom 22241 need remove atom 22243 need remove atom 22246 need remove atom 22247 need remove atom 22248 need remove atom 22258 need remove atom 22260 need remove atom 22262 need remove atom 22440 need remove atom 22441 need remove atom 22442 need remove atom 22443 need remove atom 22445 need remove atom 22447 need remove atom 22450 need remove atom 22451 need remove atom 22452 need remove atom 22462 need remove atom 22464 need remove atom 22466 need remove atom 22644 need remove atom 22645 need remove atom 22646 need remove atom 22647 need remove atom 22649 need remove atom 22651 need remove atom 22654 need remove atom 22655 need remove atom 22656 need remove atom 22666 need remove atom 22668 need remove atom 22670 need remove atom 22848 need remove atom 22849 need remove atom 22850 need remove atom 22851 need remove atom 22853 need remove atom 22855 need remove atom 22858 need remove atom 22859 need remove atom 22860 need remove atom 22870 need remove atom 22872 need remove atom 22874 need remove atom 23052 need remove atom 23053 need remove atom 23054 need remove atom 23055 need remove atom 23057 need remove atom 23059 need remove atom 23062 need remove atom 23063 need remove atom 23064 need remove atom 23074 need remove atom 23076 need remove atom 23078 need remove atom 23256 need remove atom 23257 need remove atom 23258 need remove atom 23259 need remove atom 23261 need remove atom 23263 need remove atom 23266 need remove atom 23267 need remove atom 23268 need remove atom 23278 need remove atom 23280 need remove atom 23282 need remove atom 23460 need remove atom 23461 need remove atom 23462 need remove atom 23463 need remove atom 23465 need remove atom 23467 need remove atom 23470 need remove atom 23471 need remove atom 23472 need remove atom 23482 need remove atom 23484 need remove atom 23486 need remove atom 23664 need remove atom 23665 need remove atom 23666 need remove atom 23667 need remove atom 23669 need remove atom 23671 need remove atom 23674 need remove atom 23675 need remove atom 23676 need remove atom 23686 need remove atom 23688 need remove atom 23690 need remove atom 23868 need remove atom 23869 need remove atom 23870 need remove atom 23871 need remove atom 23873 need remove atom 23875 need remove atom 23878 need remove atom 23879 need remove atom 23880 need remove atom 23890 need remove atom 23892 need remove atom 23894 need remove atom 24072 need remove atom 24073 need remove atom 24074 need remove atom 24075 need remove atom 24077 need remove atom 24079 need remove atom 24082 need remove atom 24083 need remove atom 24084 need remove atom 24094 need remove atom 24096 need remove atom 24098 need remove atom 24276 need remove atom 24277 need remove atom 24278 need remove atom 24279 need remove atom 24281 need remove atom 24283 need remove atom 24286 need remove atom 24287 need remove atom 24288 need remove atom 24298 need remove atom 24300 need remove atom 24302 need remove atom 24480 need remove atom 24481 need remove atom 24482 need remove atom 24483 need remove atom 24485 need remove atom 24487 need remove atom 24490 need remove atom 24491 need remove atom 24492 need remove atom 24502 need remove atom 24504 need remove atom 24506 need remove atom 24684 need remove atom 24685 need remove atom 24686 need remove atom 24687 need remove atom 24689 need remove atom 24691 need remove atom 24694 need remove atom 24695 need remove atom 24696 need remove atom 24706 need remove atom 24708 need remove atom 24710 need remove atom 24888 need remove atom 24889 need remove atom 24890 need remove atom 24891 need remove atom 24893 need remove atom 24895 need remove atom 24898 need remove atom 24899 need remove atom 24900 need remove atom 24910 need remove atom 24912 need remove atom 24914 need remove atom 25092 need remove atom 25093 need remove atom 25094 need remove atom 25095 need remove atom 25097 need remove atom 25099 need remove atom 25102 need remove atom 25103 need remove atom 25104 need remove atom 25114 need remove atom 25116 need remove atom 25118 need remove atom 25296 need remove atom 25297 need remove atom 25298 need remove atom 25299 need remove atom 25301 need remove atom 25303 need remove atom 25306 need remove atom 25307 need remove atom 25308 need remove atom 25318 need remove atom 25320 need remove atom 25322 need remove atom 25500 need remove atom 25501 need remove atom 25502 need remove atom 25503 need remove atom 25505 need remove atom 25507 need remove atom 25510 need remove atom 25511 need remove atom 25512 need remove atom 25522 need remove atom 25524 need remove atom 25526 need remove atom 25704 need remove atom 25705 need remove atom 25706 need remove atom 25707 need remove atom 25709 need remove atom 25711 need remove atom 25714 need remove atom 25715 need remove atom 25716 need remove atom 25726 need remove atom 25728 need remove atom 25730 need remove atom 25908 need remove atom 25909 need remove atom 25910 need remove atom 25911 need remove atom 25913 need remove atom 25915 need remove atom 25918 need remove atom 25919 need remove atom 25920 need remove atom 25930 need remove atom 25932 need remove atom 25934 need remove atom 26112 need remove atom 26113 need remove atom 26114 need remove atom 26115 need remove atom 26117 need remove atom 26119 need remove atom 26122 need remove atom 26123 need remove atom 26124 need remove atom 26134 need remove atom 26136 need remove atom 26138 need remove atom 26316 need remove atom 26317 need remove atom 26318 need remove atom 26319 need remove atom 26321 need remove atom 26323 need remove atom 26326 need remove atom 26327 need remove atom 26328 need remove atom 26338 need remove atom 26340 need remove atom 26342 need remove atom 26520 need remove atom 26521 need remove atom 26522 need remove atom 26523 need remove atom 26525 need remove atom 26527 need remove atom 26530 need remove atom 26531 need remove atom 26532 need remove atom 26542 need remove atom 26544 need remove atom 26546 need remove atom 26724 need remove atom 26725 need remove atom 26726 need remove atom 26727 need remove atom 26729 need remove atom 26731 need remove atom 26734 need remove atom 26735 need remove atom 26736 need remove atom 26746 need remove atom 26748 need remove atom 26750 need remove atom 26928 need remove atom 26929 need remove atom 26930 need remove atom 26931 need remove atom 26933 need remove atom 26935 need remove atom 26938 need remove atom 26939 need remove atom 26940 need remove atom 26950 need remove atom 26952 need remove atom 26954 need remove atom 27132 need remove atom 27133 need remove atom 27134 need remove atom 27135 need remove atom 27137 need remove atom 27139 need remove atom 27142 need remove atom 27143 need remove atom 27144 need remove atom 27154 need remove atom 27156 need remove atom 27158 need remove atom 27336 need remove atom 27337 need remove atom 27338 need remove atom 27339 need remove atom 27341 need remove atom 27343 need remove atom 27346 need remove atom 27347 need remove atom 27348 need remove atom 27358 need remove atom 27360 need remove atom 27362 need remove atom 27540 need remove atom 27541 need remove atom 27542 need remove atom 27543 need remove atom 27545 need remove atom 27547 need remove atom 27550 need remove atom 27551 need remove atom 27552 need remove atom 27562 need remove atom 27564 need remove atom 27566 need remove atom 27744 need remove atom 27745 need remove atom 27746 need remove atom 27747 need remove atom 27749 need remove atom 27751 need remove atom 27754 need remove atom 27755 need remove atom 27756 need remove atom 27766 need remove atom 27768 need remove atom 27770 need remove atom 27948 need remove atom 27949 need remove atom 27950 need remove atom 27951 need remove atom 27953 need remove atom 27955 need remove atom 27958 need remove atom 27959 need remove atom 27960 need remove atom 27970 need remove atom 27972 need remove atom 27974 need remove atom 28152 need remove atom 28153 need remove atom 28154 need remove atom 28155 need remove atom 28157 need remove atom 28159 need remove atom 28162 need remove atom 28163 need remove atom 28164 need remove atom 28174 need remove atom 28176 need remove atom 28178 need remove atom 28356 need remove atom 28357 need remove atom 28358 need remove atom 28359 need remove atom 28361 need remove atom 28363 need remove atom 28366 need remove atom 28367 need remove atom 28368 need remove atom 28378 need remove atom 28380 need remove atom 28382 need remove atom 28560 need remove atom 28561 need remove atom 28562 need remove atom 28563 need remove atom 28565 need remove atom 28567 need remove atom 28570 need remove atom 28571 need remove atom 28572 need remove atom 28582 need remove atom 28584 need remove atom 28586 need remove atom 28764 need remove atom 28765 need remove atom 28766 need remove atom 28767 need remove atom 28769 need remove atom 28771 need remove atom 28774 need remove atom 28775 need remove atom 28776 need remove atom 28786 need remove atom 28788 need remove atom 28790 need remove atom 28968 need remove atom 28969 need remove atom 28970 need remove atom 28971 need remove atom 28973 need remove atom 28975 need remove atom 28978 need remove atom 28979 need remove atom 28980 need remove atom 28990 need remove atom 28992 need remove atom 28994 need remove atom 29172 need remove atom 29173 need remove atom 29174 need remove atom 29175 need remove atom 29177 need remove atom 29179 need remove atom 29182 need remove atom 29183 need remove atom 29184 need remove atom 29194 need remove atom 29196 need remove atom 29198 need remove atom 29376 need remove atom 29377 need remove atom 29378 need remove atom 29379 need remove atom 29381 need remove atom 29383 need remove atom 29386 need remove atom 29387 need remove atom 29388 need remove atom 29398 need remove atom 29400 need remove atom 29402 need remove atom 29580 need remove atom 29581 need remove atom 29582 need remove atom 29583 need remove atom 29585 need remove atom 29587 need remove atom 29590 need remove atom 29591 need remove atom 29592 need remove atom 29602 need remove atom 29604 need remove atom 29606 need remove atom 29784 need remove atom 29785 need remove atom 29786 need remove atom 29787 need remove atom 29789 need remove atom 29791 need remove atom 29794 need remove atom 29795 need remove atom 29796 need remove atom 29806 need remove atom 29808 need remove atom 29810 need remove atom 29988 need remove atom 29989 need remove atom 29990 need remove atom 29991 need remove atom 29993 need remove atom 29995 need remove atom 29998 need remove atom 29999 need remove atom 30000 need remove atom 30010 need remove atom 30012 need remove atom 30014 need remove atom 30192 need remove atom 30193 need remove atom 30194 need remove atom 30195 need remove atom 30197 need remove atom 30199 need remove atom 30202 need remove atom 30203 need remove atom 30204 need remove atom 30214 need remove atom 30216 need remove atom 30218 need remove atom 30396 need remove atom 30397 need remove atom 30398 need remove atom 30399 need remove atom 30401 need remove atom 30403 need remove atom 30406 need remove atom 30407 need remove atom 30408 need remove atom 30418 need remove atom 30420 need remove atom 30422 need remove atom 30600 need remove atom 30601 need remove atom 30602 need remove atom 30622 need remove atom 30624 need remove atom 30626 need remove atom 30804 need remove atom 30805 need remove atom 30806 need remove atom 30826 need remove atom 30828 need remove atom 30830 [I] need removenum=516 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8177182912e-01 1.1919724593e-01 -3.1002169313e-01 dub= -4.0042137501e-01 1.1919995899e-01 3.1572682727e-01 duc= 3.8177291410e-01 -1.2074128188e-01 -3.1002268777e-01 [I] overall tilt ux= -7.8219320414e-01 2.7130616762e-06 6.2574852039e-01 uy= 1.0849747842e-06 -2.3993852781e-01 -9.9464479431e-07 [I] storedr[0]= -4.1162508040e-02 -7.3690622099e-04 -5.2770416499e-02 [I] originally 70176 atoms [I] insert 0 atoms [I] now 70176 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 70176 atoms [I] remove 516 atoms [I] now 69660 atoms [I] NP=69660 n=69660 [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 9 14:55:20 2023 CPU time spent: 6.063006 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 9 14:57:19 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 54 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=110160 [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) = 0.011764705882353 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.044117647058824 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [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= 1.1764705882e-02 -0.0000000000e+00 -4.4117647059e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=1.598348e+02 pxpb=0.000000e+00 pypb=2.417185e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 49863 need remove atom 49865 need remove atom 49877 need remove atom 49879 need remove atom 49881 need remove atom 49884 need remove atom 49886 need remove atom 49888 need remove atom 49898 need remove atom 49900 need remove atom 49902 need remove atom 49905 need remove atom 50067 need remove atom 50069 need remove atom 50081 need remove atom 50083 need remove atom 50085 need remove atom 50088 need remove atom 50090 need remove atom 50092 need remove atom 50102 need remove atom 50104 need remove atom 50106 need remove atom 50109 need remove atom 50271 need remove atom 50273 need remove atom 50285 need remove atom 50287 need remove atom 50289 need remove atom 50292 need remove atom 50294 need remove atom 50296 need remove atom 50306 need remove atom 50308 need remove atom 50310 need remove atom 50313 need remove atom 50475 need remove atom 50477 need remove atom 50489 need remove atom 50491 need remove atom 50493 need remove atom 50496 need remove atom 50498 need remove atom 50500 need remove atom 50510 need remove atom 50512 need remove atom 50514 need remove atom 50517 need remove atom 50679 need remove atom 50681 need remove atom 50693 need remove atom 50695 need remove atom 50697 need remove atom 50700 need remove atom 50702 need remove atom 50704 need remove atom 50714 need remove atom 50716 need remove atom 50718 need remove atom 50721 need remove atom 50883 need remove atom 50885 need remove atom 50897 need remove atom 50899 need remove atom 50901 need remove atom 50904 need remove atom 50906 need remove atom 50908 need remove atom 50918 need remove atom 50920 need remove atom 50922 need remove atom 50925 need remove atom 51087 need remove atom 51089 need remove atom 51101 need remove atom 51103 need remove atom 51105 need remove atom 51108 need remove atom 51110 need remove atom 51112 need remove atom 51122 need remove atom 51124 need remove atom 51126 need remove atom 51129 need remove atom 51291 need remove atom 51293 need remove atom 51305 need remove atom 51307 need remove atom 51309 need remove atom 51312 need remove atom 51314 need remove atom 51316 need remove atom 51326 need remove atom 51328 need remove atom 51330 need remove atom 51333 need remove atom 51495 need remove atom 51497 need remove atom 51509 need remove atom 51511 need remove atom 51513 need remove atom 51516 need remove atom 51518 need remove atom 51520 need remove atom 51530 need remove atom 51532 need remove atom 51534 need remove atom 51537 need remove atom 51699 need remove atom 51701 need remove atom 51713 need remove atom 51715 need remove atom 51717 need remove atom 51720 need remove atom 51722 need remove atom 51724 need remove atom 51734 need remove atom 51736 need remove atom 51738 need remove atom 51741 need remove atom 51903 need remove atom 51905 need remove atom 51917 need remove atom 51919 need remove atom 51921 need remove atom 51924 need remove atom 51926 need remove atom 51928 need remove atom 51938 need remove atom 51940 need remove atom 51942 need remove atom 51945 need remove atom 52107 need remove atom 52109 need remove atom 52121 need remove atom 52123 need remove atom 52125 need remove atom 52128 need remove atom 52130 need remove atom 52132 need remove atom 52142 need remove atom 52144 need remove atom 52146 need remove atom 52149 need remove atom 52311 need remove atom 52313 need remove atom 52325 need remove atom 52327 need remove atom 52329 need remove atom 52332 need remove atom 52334 need remove atom 52336 need remove atom 52346 need remove atom 52348 need remove atom 52350 need remove atom 52353 need remove atom 52515 need remove atom 52517 need remove atom 52529 need remove atom 52531 need remove atom 52533 need remove atom 52536 need remove atom 52538 need remove atom 52540 need remove atom 52550 need remove atom 52552 need remove atom 52554 need remove atom 52557 need remove atom 52719 need remove atom 52721 need remove atom 52733 need remove atom 52735 need remove atom 52737 need remove atom 52740 need remove atom 52742 need remove atom 52744 need remove atom 52754 need remove atom 52756 need remove atom 52758 need remove atom 52761 need remove atom 52923 need remove atom 52925 need remove atom 52937 need remove atom 52939 need remove atom 52941 need remove atom 52944 need remove atom 52946 need remove atom 52948 need remove atom 52958 need remove atom 52960 need remove atom 52962 need remove atom 52965 need remove atom 53127 need remove atom 53129 need remove atom 53141 need remove atom 53143 need remove atom 53145 need remove atom 53148 need remove atom 53150 need remove atom 53152 need remove atom 53162 need remove atom 53164 need remove atom 53166 need remove atom 53169 need remove atom 53331 need remove atom 53333 need remove atom 53345 need remove atom 53347 need remove atom 53349 need remove atom 53352 need remove atom 53354 need remove atom 53356 need remove atom 53366 need remove atom 53368 need remove atom 53370 need remove atom 53373 need remove atom 53535 need remove atom 53537 need remove atom 53549 need remove atom 53551 need remove atom 53553 need remove atom 53556 need remove atom 53558 need remove atom 53560 need remove atom 53570 need remove atom 53572 need remove atom 53574 need remove atom 53577 need remove atom 53739 need remove atom 53741 need remove atom 53753 need remove atom 53755 need remove atom 53757 need remove atom 53760 need remove atom 53762 need remove atom 53764 need remove atom 53774 need remove atom 53776 need remove atom 53778 need remove atom 53781 need remove atom 53943 need remove atom 53945 need remove atom 53957 need remove atom 53959 need remove atom 53961 need remove atom 53964 need remove atom 53966 need remove atom 53968 need remove atom 53978 need remove atom 53980 need remove atom 53982 need remove atom 53985 need remove atom 54147 need remove atom 54149 need remove atom 54161 need remove atom 54163 need remove atom 54165 need remove atom 54168 need remove atom 54170 need remove atom 54172 need remove atom 54182 need remove atom 54184 need remove atom 54186 need remove atom 54189 need remove atom 54351 need remove atom 54353 need remove atom 54365 need remove atom 54367 need remove atom 54369 need remove atom 54372 need remove atom 54374 need remove atom 54376 need remove atom 54386 need remove atom 54388 need remove atom 54390 need remove atom 54393 need remove atom 54555 need remove atom 54557 need remove atom 54569 need remove atom 54571 need remove atom 54573 need remove atom 54576 need remove atom 54578 need remove atom 54580 need remove atom 54590 need remove atom 54592 need remove atom 54594 need remove atom 54597 need remove atom 54759 need remove atom 54761 need remove atom 54773 need remove atom 54775 need remove atom 54777 need remove atom 54780 need remove atom 54782 need remove atom 54784 need remove atom 54794 need remove atom 54796 need remove atom 54798 need remove atom 54801 need remove atom 54963 need remove atom 54965 need remove atom 54977 need remove atom 54979 need remove atom 54981 need remove atom 54984 need remove atom 54986 need remove atom 54988 need remove atom 54998 need remove atom 55000 need remove atom 55002 need remove atom 55005 need remove atom 55167 need remove atom 55169 need remove atom 55181 need remove atom 55183 need remove atom 55185 need remove atom 55188 need remove atom 55190 need remove atom 55192 need remove atom 55202 need remove atom 55204 need remove atom 55206 need remove atom 55209 need remove atom 55371 need remove atom 55373 need remove atom 55385 need remove atom 55387 need remove atom 55389 need remove atom 55392 need remove atom 55394 need remove atom 55396 need remove atom 55406 need remove atom 55408 need remove atom 55410 need remove atom 55413 need remove atom 55575 need remove atom 55577 need remove atom 55589 need remove atom 55591 need remove atom 55593 need remove atom 55596 need remove atom 55598 need remove atom 55600 need remove atom 55610 need remove atom 55612 need remove atom 55614 need remove atom 55617 need remove atom 55779 need remove atom 55781 need remove atom 55793 need remove atom 55795 need remove atom 55797 need remove atom 55800 need remove atom 55802 need remove atom 55804 need remove atom 55814 need remove atom 55816 need remove atom 55818 need remove atom 55821 need remove atom 55983 need remove atom 55985 need remove atom 55997 need remove atom 55999 need remove atom 56001 need remove atom 56004 need remove atom 56006 need remove atom 56008 need remove atom 56018 need remove atom 56020 need remove atom 56022 need remove atom 56025 need remove atom 56187 need remove atom 56189 need remove atom 56201 need remove atom 56203 need remove atom 56205 need remove atom 56208 need remove atom 56210 need remove atom 56212 need remove atom 56222 need remove atom 56224 need remove atom 56226 need remove atom 56229 need remove atom 56391 need remove atom 56393 need remove atom 56405 need remove atom 56407 need remove atom 56409 need remove atom 56412 need remove atom 56414 need remove atom 56416 need remove atom 56426 need remove atom 56428 need remove atom 56430 need remove atom 56433 need remove atom 56595 need remove atom 56597 need remove atom 56609 need remove atom 56611 need remove atom 56613 need remove atom 56616 need remove atom 56618 need remove atom 56620 need remove atom 56630 need remove atom 56632 need remove atom 56634 need remove atom 56637 need remove atom 56799 need remove atom 56801 need remove atom 56813 need remove atom 56815 need remove atom 56817 need remove atom 56820 need remove atom 56822 need remove atom 56824 need remove atom 56834 need remove atom 56836 need remove atom 56838 need remove atom 56841 need remove atom 57003 need remove atom 57005 need remove atom 57017 need remove atom 57019 need remove atom 57021 need remove atom 57024 need remove atom 57026 need remove atom 57028 need remove atom 57038 need remove atom 57040 need remove atom 57042 need remove atom 57045 need remove atom 57207 need remove atom 57209 need remove atom 57221 need remove atom 57223 need remove atom 57225 need remove atom 57228 need remove atom 57230 need remove atom 57232 need remove atom 57242 need remove atom 57244 need remove atom 57246 need remove atom 57249 need remove atom 57411 need remove atom 57413 need remove atom 57425 need remove atom 57427 need remove atom 57429 need remove atom 57432 need remove atom 57434 need remove atom 57436 need remove atom 57446 need remove atom 57448 need remove atom 57450 need remove atom 57453 need remove atom 57615 need remove atom 57617 need remove atom 57629 need remove atom 57631 need remove atom 57633 need remove atom 57636 need remove atom 57638 need remove atom 57640 need remove atom 57650 need remove atom 57652 need remove atom 57654 need remove atom 57657 need remove atom 57819 need remove atom 57821 need remove atom 57833 need remove atom 57835 need remove atom 57837 need remove atom 57840 need remove atom 57842 need remove atom 57844 need remove atom 57854 need remove atom 57856 need remove atom 57858 need remove atom 57861 need remove atom 58023 need remove atom 58025 need remove atom 58037 need remove atom 58039 need remove atom 58041 need remove atom 58044 need remove atom 58046 need remove atom 58048 need remove atom 58058 need remove atom 58060 need remove atom 58062 need remove atom 58065 need remove atom 58227 need remove atom 58229 need remove atom 58241 need remove atom 58243 need remove atom 58245 need remove atom 58248 need remove atom 58250 need remove atom 58252 need remove atom 58262 need remove atom 58264 need remove atom 58266 need remove atom 58269 need remove atom 58431 need remove atom 58433 need remove atom 58445 need remove atom 58447 need remove atom 58449 need remove atom 58452 need remove atom 58454 need remove atom 58456 need remove atom 58466 need remove atom 58468 need remove atom 58470 need remove atom 58473 need remove atom 58635 need remove atom 58637 need remove atom 58649 need remove atom 58651 need remove atom 58653 need remove atom 58656 need remove atom 58658 need remove atom 58660 need remove atom 58670 need remove atom 58672 need remove atom 58674 need remove atom 58677 need remove atom 58839 need remove atom 58841 need remove atom 58853 need remove atom 58855 need remove atom 58857 need remove atom 58860 need remove atom 58862 need remove atom 58864 need remove atom 58874 need remove atom 58876 need remove atom 58878 need remove atom 58881 need remove atom 59043 need remove atom 59045 need remove atom 59057 need remove atom 59059 need remove atom 59061 need remove atom 59064 need remove atom 59066 need remove atom 59068 need remove atom 59078 need remove atom 59080 need remove atom 59082 need remove atom 59085 need remove atom 59247 need remove atom 59249 need remove atom 59261 need remove atom 59263 need remove atom 59265 need remove atom 59268 need remove atom 59270 need remove atom 59272 need remove atom 59282 need remove atom 59284 need remove atom 59286 need remove atom 59289 need remove atom 59451 need remove atom 59453 need remove atom 59465 need remove atom 59467 need remove atom 59469 need remove atom 59472 need remove atom 59474 need remove atom 59476 need remove atom 59486 need remove atom 59488 need remove atom 59490 need remove atom 59493 need remove atom 59655 need remove atom 59657 need remove atom 59669 need remove atom 59671 need remove atom 59673 need remove atom 59676 need remove atom 59678 need remove atom 59680 need remove atom 59690 need remove atom 59692 need remove atom 59694 need remove atom 59697 need remove atom 59859 need remove atom 59861 need remove atom 59873 need remove atom 59875 need remove atom 59877 need remove atom 59880 need remove atom 59882 need remove atom 59884 need remove atom 59894 need remove atom 59896 need remove atom 59898 need remove atom 59901 need remove atom 60063 need remove atom 60065 need remove atom 60077 need remove atom 60079 need remove atom 60081 need remove atom 60084 need remove atom 60086 need remove atom 60088 need remove atom 60098 need remove atom 60100 need remove atom 60102 need remove atom 60105 need remove atom 60267 need remove atom 60269 need remove atom 60281 need remove atom 60283 need remove atom 60285 need remove atom 60288 need remove atom 60290 need remove atom 60292 need remove atom 60302 need remove atom 60304 need remove atom 60306 need remove atom 60309 need remove atom 60471 need remove atom 60473 need remove atom 60485 need remove atom 60487 need remove atom 60489 need remove atom 60492 need remove atom 60494 need remove atom 60496 need remove atom 60506 need remove atom 60508 need remove atom 60510 need remove atom 60513 need remove atom 60675 need remove atom 60677 need remove atom 60689 need remove atom 60691 need remove atom 60693 need remove atom 60696 need remove atom 60698 need remove atom 60700 need remove atom 60710 need remove atom 60712 need remove atom 60714 need remove atom 60717 [I] need removenum=648 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8221627515e-01 1.1904365232e-01 -3.1065417661e-01 dub= -4.0091236591e-01 1.1904641874e-01 3.1645304517e-01 duc= 3.8221735610e-01 -1.2059873481e-01 -3.1065517228e-01 [I] overall tilt ux= -7.8312864106e-01 2.7664164233e-06 6.2710722178e-01 uy= 1.0809502957e-06 -2.3964238713e-01 -9.9566859685e-07 [I] storedr[0]= -3.6533950764e-02 -7.6997928360e-04 -4.7645346199e-02 [I] originally 110160 atoms [I] insert 0 atoms [I] now 110160 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 110160 atoms [I] remove 648 atoms [I] now 109512 atoms [I] NP=109512 n=109512 [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 9 14:57:30 2023 CPU time spent: 9.546566 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 9 15:01:07 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 54 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=165240 [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) = 0.011764705882353 [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) = 0.28133100175789 [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= 1.1764705882e-02 -0.0000000000e+00 -2.9411764706e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=1.598348e+02 pxpb=0.000000e+00 pypb=2.417185e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 74751 need remove atom 74753 need remove atom 74765 need remove atom 74767 need remove atom 74769 need remove atom 74772 need remove atom 74774 need remove atom 74776 need remove atom 74786 need remove atom 74788 need remove atom 74790 need remove atom 74793 need remove atom 74955 need remove atom 74957 need remove atom 74969 need remove atom 74971 need remove atom 74973 need remove atom 74976 need remove atom 74978 need remove atom 74980 need remove atom 74990 need remove atom 74992 need remove atom 74994 need remove atom 74997 need remove atom 75159 need remove atom 75161 need remove atom 75173 need remove atom 75175 need remove atom 75177 need remove atom 75180 need remove atom 75182 need remove atom 75184 need remove atom 75194 need remove atom 75196 need remove atom 75198 need remove atom 75201 need remove atom 75363 need remove atom 75365 need remove atom 75377 need remove atom 75379 need remove atom 75381 need remove atom 75384 need remove atom 75386 need remove atom 75388 need remove atom 75398 need remove atom 75400 need remove atom 75402 need remove atom 75405 need remove atom 75567 need remove atom 75569 need remove atom 75581 need remove atom 75583 need remove atom 75585 need remove atom 75588 need remove atom 75590 need remove atom 75592 need remove atom 75602 need remove atom 75604 need remove atom 75606 need remove atom 75609 need remove atom 75771 need remove atom 75773 need remove atom 75785 need remove atom 75787 need remove atom 75789 need remove atom 75792 need remove atom 75794 need remove atom 75796 need remove atom 75806 need remove atom 75808 need remove atom 75810 need remove atom 75813 need remove atom 75975 need remove atom 75977 need remove atom 75989 need remove atom 75991 need remove atom 75993 need remove atom 75996 need remove atom 75998 need remove atom 76000 need remove atom 76010 need remove atom 76012 need remove atom 76014 need remove atom 76017 need remove atom 76179 need remove atom 76181 need remove atom 76193 need remove atom 76195 need remove atom 76197 need remove atom 76200 need remove atom 76202 need remove atom 76204 need remove atom 76214 need remove atom 76216 need remove atom 76218 need remove atom 76221 need remove atom 76383 need remove atom 76385 need remove atom 76397 need remove atom 76399 need remove atom 76401 need remove atom 76404 need remove atom 76406 need remove atom 76408 need remove atom 76418 need remove atom 76420 need remove atom 76422 need remove atom 76425 need remove atom 76587 need remove atom 76589 need remove atom 76601 need remove atom 76603 need remove atom 76605 need remove atom 76608 need remove atom 76610 need remove atom 76612 need remove atom 76622 need remove atom 76624 need remove atom 76626 need remove atom 76629 need remove atom 76791 need remove atom 76793 need remove atom 76805 need remove atom 76807 need remove atom 76809 need remove atom 76812 need remove atom 76814 need remove atom 76816 need remove atom 76826 need remove atom 76828 need remove atom 76830 need remove atom 76833 need remove atom 76995 need remove atom 76997 need remove atom 77009 need remove atom 77011 need remove atom 77013 need remove atom 77016 need remove atom 77018 need remove atom 77020 need remove atom 77030 need remove atom 77032 need remove atom 77034 need remove atom 77037 need remove atom 77199 need remove atom 77201 need remove atom 77213 need remove atom 77215 need remove atom 77217 need remove atom 77220 need remove atom 77222 need remove atom 77224 need remove atom 77234 need remove atom 77236 need remove atom 77238 need remove atom 77241 need remove atom 77403 need remove atom 77405 need remove atom 77417 need remove atom 77419 need remove atom 77421 need remove atom 77424 need remove atom 77426 need remove atom 77428 need remove atom 77438 need remove atom 77440 need remove atom 77442 need remove atom 77445 need remove atom 77607 need remove atom 77609 need remove atom 77621 need remove atom 77623 need remove atom 77625 need remove atom 77628 need remove atom 77630 need remove atom 77632 need remove atom 77642 need remove atom 77644 need remove atom 77646 need remove atom 77649 need remove atom 77811 need remove atom 77813 need remove atom 77825 need remove atom 77827 need remove atom 77829 need remove atom 77832 need remove atom 77834 need remove atom 77836 need remove atom 77846 need remove atom 77848 need remove atom 77850 need remove atom 77853 need remove atom 78015 need remove atom 78017 need remove atom 78029 need remove atom 78031 need remove atom 78033 need remove atom 78036 need remove atom 78038 need remove atom 78040 need remove atom 78050 need remove atom 78052 need remove atom 78054 need remove atom 78057 need remove atom 78219 need remove atom 78221 need remove atom 78233 need remove atom 78235 need remove atom 78237 need remove atom 78240 need remove atom 78242 need remove atom 78244 need remove atom 78254 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atom 90885 need remove atom 90888 need remove atom 90890 need remove atom 90892 need remove atom 90902 need remove atom 90904 need remove atom 90906 need remove atom 90909 need remove atom 91071 need remove atom 91073 need remove atom 91085 need remove atom 91087 need remove atom 91089 need remove atom 91092 need remove atom 91094 need remove atom 91096 need remove atom 91106 need remove atom 91108 need remove atom 91110 need remove atom 91113 [I] need removenum=972 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8221627515e-01 1.1904365232e-01 -3.1065417661e-01 dub= -4.0091236591e-01 1.1904641874e-01 3.1645304517e-01 duc= 3.8221735610e-01 -1.2059873481e-01 -3.1065517228e-01 [I] overall tilt ux= -7.8312864106e-01 2.7664164233e-06 6.2710722178e-01 uy= 1.0809502957e-06 -2.3964238713e-01 -9.9566859685e-07 [I] storedr[0]= -3.6533950764e-02 -7.6997928360e-04 -4.7645346199e-02 [I] originally 165240 atoms [I] insert 0 atoms [I] now 165240 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 165240 atoms [I] remove 972 atoms [I] now 164268 atoms [I] NP=164268 n=164268 [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 9 15:01:23 2023 CPU time spent: 13.945948 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 9 15:04:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 64 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=235008 [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) = -0.029411764705882 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [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 -2.9411764706e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=1.918017e+02 pxpb=0.000000e+00 pypb=2.864812e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 88131 need remove atom 88133 need remove atom 88136 need remove atom 88138 need remove atom 88139 need remove atom 88169 need remove atom 88335 need remove atom 88337 need remove atom 88340 need remove atom 88342 need remove atom 88343 need remove atom 88373 need remove atom 88539 need remove atom 88541 need remove atom 88544 need remove atom 88546 need remove atom 88547 need remove atom 88577 need remove atom 88740 need remove atom 88741 need remove atom 88743 need remove atom 88745 need remove atom 88748 need remove atom 88750 need remove atom 88751 need remove atom 88760 need remove atom 88762 need remove atom 88764 need remove atom 88767 need remove atom 88781 need remove atom 88944 need remove atom 88945 need remove atom 88947 need remove atom 88949 need remove atom 88952 need remove atom 88954 need remove atom 88955 need remove atom 88964 need remove atom 88966 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remove atom 105696 need remove atom 105699 need remove atom 105713 need remove atom 105876 need remove atom 105877 need remove atom 105879 need remove atom 105881 need remove atom 105884 need remove atom 105886 need remove atom 105887 need remove atom 105896 need remove atom 105898 need remove atom 105900 need remove atom 105903 need remove atom 105917 need remove atom 106080 need remove atom 106081 need remove atom 106083 need remove atom 106085 need remove atom 106088 need remove atom 106090 need remove atom 106091 need remove atom 106100 need remove atom 106102 need remove atom 106104 need remove atom 106107 need remove atom 106121 need remove atom 106284 need remove atom 106285 need remove atom 106287 need remove atom 106289 need remove atom 106292 need remove atom 106294 need remove atom 106295 need remove atom 106304 need remove atom 106306 need remove atom 106308 need remove atom 106311 need remove atom 106325 need remove atom 106488 need remove atom 106489 need remove atom 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remove atom 107122 need remove atom 107124 need remove atom 107127 need remove atom 107141 need remove atom 107304 need remove atom 107305 need remove atom 107307 need remove atom 107309 need remove atom 107312 need remove atom 107314 need remove atom 107315 need remove atom 107324 need remove atom 107326 need remove atom 107328 need remove atom 107331 need remove atom 107345 need remove atom 107508 need remove atom 107509 need remove atom 107511 need remove atom 107513 need remove atom 107516 need remove atom 107518 need remove atom 107519 need remove atom 107528 need remove atom 107530 need remove atom 107532 need remove atom 107535 need remove atom 107549 need remove atom 107712 need remove atom 107713 need remove atom 107732 need remove atom 107734 need remove atom 107736 need remove atom 107739 need remove atom 107916 need remove atom 107917 need remove atom 107936 need remove atom 107938 need remove atom 107940 need remove atom 107943 need remove atom 108120 need remove atom 108121 need remove atom 108140 need remove atom 108142 need remove atom 108144 need remove atom 108147 [I] need removenum=1152 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8102167932e-01 1.1945471592e-01 -3.0895858909e-01 dub= -3.9959109090e-01 1.1945733783e-01 3.1450586930e-01 duc= 3.8102277097e-01 -1.2098021048e-01 -3.0895958194e-01 [I] overall tilt ux= -7.8061277022e-01 2.6219046027e-06 6.2346445839e-01 uy= 1.0916544889e-06 -2.4043492640e-01 -9.9284856248e-07 [I] storedr[0]= -3.2102755524e-02 -7.6787382823e-04 -4.3645423121e-02 [I] originally 235008 atoms [I] insert 0 atoms [I] now 235008 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 235008 atoms [I] remove 1152 atoms [I] now 233856 atoms [I] NP=233856 n=233856 [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 9 15:05:17 2023 CPU time spent: 19.930673 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 9 15:10:12 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 75 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=321300 [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) = 0.0084033613445378 [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) = 0.28133100175789 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 8.4033613445e-03 -0.0000000000e+00 -2.9411764706e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=2.237687e+02 pxpb=0.000000e+00 pypb=3.357202e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 149415 need remove atom 149429 need remove atom 149431 need remove atom 149434 need remove atom 149436 need remove atom 149438 need remove atom 149448 need remove atom 149450 need remove atom 149452 need remove atom 149455 need remove atom 149457 need remove atom 149471 need remove atom 149619 need remove atom 149633 need remove atom 149635 need remove atom 149638 need remove atom 149640 need remove atom 149642 need remove atom 149652 need remove atom 149654 need remove atom 149656 need remove atom 149659 need remove atom 149661 need remove atom 149675 need remove atom 149823 need remove atom 149837 need remove atom 149839 need remove atom 149842 need remove atom 149844 need remove atom 149846 need remove atom 149856 need remove atom 149858 need remove atom 149860 need remove atom 149863 need remove atom 149865 need remove atom 149879 need remove atom 150027 need remove atom 150041 need remove atom 150043 need remove atom 150046 need remove atom 150048 need remove atom 150050 need remove atom 150060 need remove atom 150062 need remove atom 150064 need remove atom 150067 need remove atom 150069 need remove atom 150083 need remove atom 150231 need remove atom 150245 need remove atom 150247 need remove atom 150250 need remove atom 150252 need remove atom 150254 need remove atom 150264 need remove atom 150266 need remove atom 150268 need remove atom 150271 need remove atom 150273 need remove atom 150287 need remove atom 150435 need remove atom 150449 need remove atom 150451 need remove atom 150454 need remove atom 150456 need remove atom 150458 need remove atom 150468 need remove atom 150470 need remove atom 150472 need remove atom 150475 need remove atom 150477 need remove atom 150491 need remove atom 150639 need remove atom 150653 need remove atom 150655 need remove atom 150658 need remove atom 150660 need remove atom 150662 need remove atom 150672 need remove atom 150674 need remove atom 150676 need remove atom 150679 need remove atom 150681 need remove atom 150695 need remove atom 150843 need remove atom 150857 need remove atom 150859 need remove atom 150862 need remove atom 150864 need remove atom 150866 need remove atom 150876 need remove atom 150878 need remove atom 150880 need remove atom 150883 need remove atom 150885 need remove atom 150899 need remove atom 151047 need remove atom 151061 need remove atom 151063 need remove atom 151066 need remove atom 151068 need remove atom 151070 need remove atom 151080 need remove atom 151082 need remove atom 151084 need remove atom 151087 need remove atom 151089 need remove atom 151103 need remove atom 151251 need remove atom 151265 need remove atom 151267 need remove atom 151270 need remove atom 151272 need remove atom 151274 need remove atom 151284 need remove atom 151286 need remove atom 151288 need remove atom 151291 need remove atom 151293 need remove atom 151307 need remove atom 151455 need remove atom 151469 need remove atom 151471 need remove atom 151474 need remove atom 151476 need remove atom 151478 need remove atom 151488 need remove atom 151490 need remove atom 151492 need remove atom 151495 need remove atom 151497 need remove atom 151511 need remove atom 151659 need remove atom 151673 need remove atom 151675 need remove atom 151678 need remove atom 151680 need remove atom 151682 need remove atom 151692 need remove atom 151694 need remove atom 151696 need remove atom 151699 need remove atom 151701 need remove atom 151715 need remove atom 151863 need remove atom 151877 need remove atom 151879 need remove atom 151882 need remove atom 151884 need remove atom 151886 need remove atom 151896 need remove atom 151898 need remove atom 151900 need remove atom 151903 need remove atom 151905 need remove atom 151919 need remove atom 152067 need remove atom 152081 need remove atom 152083 need remove atom 152086 need remove atom 152088 need remove atom 152090 need remove atom 152100 need remove atom 152102 need remove atom 152104 need remove atom 152107 need remove atom 152109 need remove atom 152123 need remove atom 152271 need remove atom 152285 need remove atom 152287 need remove atom 152290 need remove atom 152292 need remove atom 152294 need remove atom 152304 need remove atom 152306 need remove atom 152308 need remove atom 152311 need remove atom 152313 need remove atom 152327 need remove atom 152475 need remove atom 152489 need remove atom 152491 need remove atom 152494 need remove atom 152496 need remove atom 152498 need remove atom 152508 need remove atom 152510 need remove atom 152512 need remove atom 152515 need remove atom 152517 need remove atom 152531 need remove atom 152679 need remove atom 152693 need remove atom 152695 need remove atom 152698 need remove atom 152700 need remove atom 152702 need remove atom 152712 need remove atom 152714 need remove atom 152716 need remove atom 152719 need remove atom 152721 need remove atom 152735 need remove atom 152883 need remove atom 152897 need remove atom 152899 need remove atom 152902 need remove atom 152904 need remove atom 152906 need remove atom 152916 need remove atom 152918 need remove atom 152920 need remove atom 152923 need remove atom 152925 need remove atom 152939 need remove atom 153087 need remove atom 153101 need remove atom 153103 need remove atom 153106 need remove atom 153108 need remove atom 153110 need remove atom 153120 need remove atom 153122 need remove atom 153124 need remove atom 153127 need remove atom 153129 need remove atom 153143 need remove atom 153291 need remove atom 153305 need remove atom 153307 need remove atom 153310 need remove atom 153312 need remove atom 153314 need remove atom 153324 need remove atom 153326 need remove atom 153328 need remove atom 153331 need remove atom 153333 need remove atom 153347 need remove atom 153495 need remove atom 153509 need remove atom 153511 need remove atom 153514 need remove atom 153516 need remove atom 153518 need remove atom 153528 need remove atom 153530 need remove atom 153532 need remove atom 153535 need remove atom 153537 need remove atom 153551 need remove atom 153699 need remove atom 153713 need remove atom 153715 need remove atom 153718 need remove atom 153720 need remove atom 153722 need remove atom 153732 need remove atom 153734 need remove atom 153736 need remove atom 153739 need remove atom 153741 need remove atom 153755 need remove atom 153903 need remove atom 153917 need remove atom 153919 need remove atom 153922 need remove atom 153924 need remove atom 153926 need remove atom 153936 need remove atom 153938 need remove atom 153940 need remove atom 153943 need remove atom 153945 need remove atom 153959 need remove atom 154107 need remove atom 154121 need remove atom 154123 need remove atom 154126 need remove atom 154128 need remove atom 154130 need remove atom 154140 need remove atom 154142 need remove atom 154144 need remove atom 154147 need remove atom 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171081 need remove atom 171095 need remove atom 171243 need remove atom 171257 need remove atom 171259 need remove atom 171262 need remove atom 171264 need remove atom 171266 need remove atom 171276 need remove atom 171278 need remove atom 171280 need remove atom 171283 need remove atom 171285 need remove atom 171299 need remove atom 171447 need remove atom 171461 need remove atom 171463 need remove atom 171466 need remove atom 171468 need remove atom 171470 need remove atom 171480 need remove atom 171482 need remove atom 171484 need remove atom 171487 need remove atom 171489 need remove atom 171503 need remove atom 171651 need remove atom 171665 need remove atom 171667 need remove atom 171670 need remove atom 171672 need remove atom 171674 need remove atom 171684 need remove atom 171686 need remove atom 171688 need remove atom 171691 need remove atom 171693 need remove atom 171707 need remove atom 171855 need remove atom 171869 need remove atom 171871 need remove atom 171874 need remove atom 171876 need remove atom 171878 need remove atom 171888 need remove atom 171890 need remove atom 171892 need remove atom 171895 need remove atom 171897 need remove atom 171911 need remove atom 172073 need remove atom 172075 need remove atom 172078 need remove atom 172080 need remove atom 172082 need remove atom 172115 need remove atom 172277 need remove atom 172279 need remove atom 172282 need remove atom 172284 need remove atom 172286 need remove atom 172319 need remove atom 172481 need remove atom 172483 need remove atom 172486 need remove atom 172488 need remove atom 172490 need remove atom 172523 [I] need removenum=1350 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8145178649e-01 1.1930736493e-01 -3.0956745601e-01 dub= -4.0006738443e-01 1.1931003927e-01 3.1520518863e-01 duc= 3.8145287433e-01 -1.2084347458e-01 -3.0956844989e-01 [I] overall tilt ux= -7.8151917092e-01 2.6743381150e-06 6.2477264463e-01 uy= 1.0878419668e-06 -2.4015083952e-01 -9.9388884889e-07 [I] storedr[0]= -2.9167064628e-02 -7.7566451292e-04 -3.8210913343e-02 [I] originally 321300 atoms [I] insert 0 atoms [I] now 321300 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 321300 atoms [I] remove 1350 atoms [I] now 319950 atoms [I] NP=319950 n=319950 [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 9 15:10:42 2023 CPU time spent: 27.348229 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 9 15:17:42 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 86 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=561408 [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) = -0.022058823529412 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [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 -2.2058823529e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=2.557356e+02 pxpb=0.000000e+00 pypb=3.849591e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 228480 need remove atom 228483 need remove atom 228486 need remove atom 228488 need remove atom 228490 need remove atom 228498 need remove atom 228500 need remove atom 228502 need remove atom 228505 need remove atom 228507 need remove atom 228519 need remove atom 228521 need remove atom 228684 need remove atom 228687 need remove atom 228690 need remove atom 228692 need remove atom 228694 need remove atom 228702 need remove atom 228704 need remove atom 228706 need remove atom 228709 need remove atom 228711 need remove atom 228723 need remove atom 228725 need remove atom 228888 need remove atom 228891 need remove atom 228894 need remove atom 228896 need remove atom 228898 need remove atom 228906 need remove atom 228908 need remove atom 228910 need remove atom 228913 need remove atom 228915 need remove atom 228927 need remove atom 228929 need remove atom 229092 need remove 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262959 need remove atom 262962 need remove atom 262964 need remove atom 262966 need remove atom 262974 need remove atom 262976 need remove atom 262978 need remove atom 262981 need remove atom 262983 need remove atom 262995 need remove atom 262997 need remove atom 263160 need remove atom 263163 need remove atom 263166 need remove atom 263168 need remove atom 263170 need remove atom 263178 need remove atom 263180 need remove atom 263182 need remove atom 263185 need remove atom 263187 need remove atom 263199 need remove atom 263201 need remove atom 263364 need remove atom 263367 need remove atom 263370 need remove atom 263372 need remove atom 263374 need remove atom 263382 need remove atom 263384 need remove atom 263386 need remove atom 263389 need remove atom 263391 need remove atom 263403 need remove atom 263405 [I] need removenum=2064 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8177182912e-01 1.1919724593e-01 -3.1002169313e-01 dub= -4.0042137501e-01 1.1919995899e-01 3.1572682727e-01 duc= 3.8177291410e-01 -1.2074128188e-01 -3.1002268777e-01 [I] overall tilt ux= -7.8219320414e-01 2.7130616755e-06 6.2574852039e-01 uy= 1.0849747842e-06 -2.3993852781e-01 -9.9464479431e-07 [I] storedr[0]= -2.6872594738e-02 -7.8031088634e-04 -3.3725341210e-02 [I] originally 561408 atoms [I] insert 0 atoms [I] now 561408 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 561408 atoms [I] remove 2064 atoms [I] now 559344 atoms [I] NP=559344 n=559344 [I] ASSIGN finalcnfile = dipole_7.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Fri Jun 9 15:18:36 2023 CPU time spent: 48.268029 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 9 15:33:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1651999652386 [I] ASSIGN makecnspec = -7 [I] ASSIGN makecnspec(1) = -7 [I] ASSIGN makecnspec(2) = 2 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 96 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 7 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -7 -1 1 -7 1 1 2 0 7]; basis=[ 0.941176 0 0.0882353 0 0 0.960784 0 0.22549 0 1 0.980392 0 0.362745 0 2 0.931373 0.5 0.0196078 0 3 0.872549 0.5 0.107843 0 4 0.95098 0.5 0.156863 0 5 0.892157 0.5 0.245098 0 6 0.970588 0.5 0.294118 0 7 0.911765 0.5 0.382353 0 8 0.990196 0.5 0.431373 0 9 0.931373 0.5 0.519608 0 10 0.95098 0.5 0.656863 0 11 0.970588 0.5 0.794118 0 12 0.990196 0.5 0.931373 0 13 0.862745 0 0.0392157 0 14 0.803922 0 0.127451 0 15 0.882353 0 0.176471 0 16 0.823529 0 0.264706 0 17 0.901961 0 0.313725 0 18 0.843137 0 0.401961 0 19 0.921569 0 0.45098 0 20 0.862745 0 0.539216 0 21 0.941176 0 0.588235 0 22 0.882353 0 0.676471 0 23 0.960784 0 0.72549 0 24 0.901961 0 0.813725 0 25 0.980392 0 0.862745 0 26 0.921569 0 0.95098 0 27 0.715686 0.5 0.00980392 0 28 0.794118 0.5 0.0588235 0 29 0.735294 0.5 0.147059 0 30 0.813725 0.5 0.196078 0 31 0.754902 0.5 0.284314 0 32 0.833333 0.5 0.333333 0 33 0.77451 0.5 0.421569 0 34 0.852941 0.5 0.470588 0 35 0.794118 0.5 0.558824 0 36 0.872549 0.5 0.607843 0 37 0.813725 0.5 0.696078 0 38 0.892157 0.5 0.745098 0 39 0.833333 0.5 0.833333 0 40 0.911765 0.5 0.882353 0 41 0.852941 0.5 0.970588 0 42 0.647059 0 0.0294118 0 43 0.72549 0 0.0784314 0 44 0.666667 0 0.166667 0 45 0.745098 0 0.215686 0 46 0.686275 0 0.303922 0 47 0.764706 0 0.352941 0 48 0.705882 0 0.441176 0 49 0.784314 0 0.490196 0 50 0.72549 0 0.578431 0 51 0.803922 0 0.627451 0 52 0.745098 0 0.715686 0 53 0.823529 0 0.764706 0 54 0.764706 0 0.852941 0 55 0.843137 0 0.901961 0 56 0.784314 0 0.990196 0 57 0.578431 0.5 0.0490196 0 58 0.656863 0.5 0.0980392 0 59 0.598039 0.5 0.186275 0 60 0.676471 0.5 0.235294 0 61 0.617647 0.5 0.323529 0 62 0.696078 0.5 0.372549 0 63 0.637255 0.5 0.460784 0 64 0.715686 0.5 0.509804 0 65 0.656863 0.5 0.598039 0 66 0.735294 0.5 0.647059 0 67 0.676471 0.5 0.735294 0 68 0.754902 0.5 0.784314 0 69 0.696078 0.5 0.872549 0 70 0.77451 0.5 0.921569 0 71 0.509804 0 0.0686275 0 72 0.588235 0 0.117647 0 73 0.529412 0 0.205882 0 74 0.607843 0 0.254902 0 75 0.54902 0 0.343137 0 76 0.627451 0 0.392157 0 77 0.568627 0 0.480392 0 78 0.647059 0 0.529412 0 79 0.588235 0 0.617647 0 80 0.666667 0 0.666667 0 81 0.607843 0 0.754902 0 82 0.686275 0 0.803922 0 83 0.627451 0 0.892157 0 84 0.705882 0 0.941176 0 85 0.5 0.5 0 0 86 0.441176 0.5 0.0882353 0 87 0.519608 0.5 0.137255 0 88 0.460784 0.5 0.22549 0 89 0.539216 0.5 0.27451 0 90 0.480392 0.5 0.362745 0 91 0.558824 0.5 0.411765 0 92 0.5 0.5 0.5 0 93 0.578431 0.5 0.54902 0 94 0.519608 0.5 0.637255 0 95 0.598039 0.5 0.686275 0 96 0.539216 0.5 0.77451 0 97 0.617647 0.5 0.823529 0 98 0.558824 0.5 0.911765 0 99 0.637255 0.5 0.960784 0 100 0.431373 0 0.0196078 0 101 0.372549 0 0.107843 0 102 0.45098 0 0.156863 0 103 0.392157 0 0.245098 0 104 0.470588 0 0.294118 0 105 0.411765 0 0.382353 0 106 0.490196 0 0.431373 0 107 0.431373 0 0.519608 0 108 0.509804 0 0.568627 0 109 0.45098 0 0.656863 0 110 0.529412 0 0.705882 0 111 0.470588 0 0.794118 0 112 0.54902 0 0.843137 0 113 0.490196 0 0.931373 0 114 0.568627 0 0.980392 0 115 0.362745 0.5 0.0392157 0 116 0.303922 0.5 0.127451 0 117 0.382353 0.5 0.176471 0 118 0.323529 0.5 0.264706 0 119 0.401961 0.5 0.313725 0 120 0.343137 0.5 0.401961 0 121 0.421569 0.5 0.45098 0 122 0.362745 0.5 0.539216 0 123 0.441176 0.5 0.588235 0 124 0.382353 0.5 0.676471 0 125 0.460784 0.5 0.72549 0 126 0.401961 0.5 0.813725 0 127 0.480392 0.5 0.862745 0 128 0.421569 0.5 0.95098 0 129 0.215686 0 0.00980392 0 130 0.294118 0 0.0588235 0 131 0.235294 0 0.147059 0 132 0.313725 0 0.196078 0 133 0.254902 0 0.284314 0 134 0.333333 0 0.333333 0 135 0.27451 0 0.421569 0 136 0.352941 0 0.470588 0 137 0.294118 0 0.558824 0 138 0.372549 0 0.607843 0 139 0.313725 0 0.696078 0 140 0.392157 0 0.745098 0 141 0.333333 0 0.833333 0 142 0.411765 0 0.882353 0 143 0.352941 0 0.970588 0 144 0.147059 0.5 0.0294118 0 145 0.22549 0.5 0.0784314 0 146 0.166667 0.5 0.166667 0 147 0.245098 0.5 0.215686 0 148 0.186275 0.5 0.303922 0 149 0.264706 0.5 0.352941 0 150 0.205882 0.5 0.441176 0 151 0.284314 0.5 0.490196 0 152 0.22549 0.5 0.578431 0 153 0.303922 0.5 0.627451 0 154 0.245098 0.5 0.715686 0 155 0.323529 0.5 0.764706 0 156 0.264706 0.5 0.852941 0 157 0.343137 0.5 0.901961 0 158 0.284314 0.5 0.990196 0 159 0.0784314 0 0.0490196 0 160 0.156863 0 0.0980392 0 161 0.0980392 0 0.186275 0 162 0.176471 0 0.235294 0 163 0.117647 0 0.323529 0 164 0.196078 0 0.372549 0 165 0.137255 0 0.460784 0 166 0.215686 0 0.509804 0 167 0.156863 0 0.598039 0 168 0.235294 0 0.647059 0 169 0.176471 0 0.735294 0 170 0.254902 0 0.784314 0 171 0.196078 0 0.872549 0 172 0.27451 0 0.921569 0 173 0.00980392 0.5 0.0686275 0 174 0.0882353 0.5 0.117647 0 175 0.0294118 0.5 0.205882 0 176 0.107843 0.5 0.254902 0 177 0.0490196 0.5 0.343137 0 178 0.127451 0.5 0.392157 0 179 0.0686275 0.5 0.480392 0 180 0.147059 0.5 0.529412 0 181 0.0882353 0.5 0.617647 0 182 0.166667 0.5 0.666667 0 183 0.107843 0.5 0.754902 0 184 0.186275 0.5 0.803922 0 185 0.127451 0.5 0.892157 0 186 0.205882 0.5 0.941176 0 187 0 0 0 0 188 0.0196078 0 0.137255 0 189 0.0392157 0 0.27451 0 190 0.0588235 0 0.411765 0 191 0 0 0.5 0 192 0.0784314 0 0.54902 0 193 0.0196078 0 0.637255 0 194 0.0980392 0 0.686275 0 195 0.0392157 0 0.77451 0 196 0.117647 0 0.823529 0 197 0.0588235 0 0.911765 0 198 0.137255 0 0.960784 0 199 0.00980392 0.5 0.568627 0 200 0.0294118 0.5 0.705882 0 201 0.0490196 0.5 0.843137 0 202 0.0686275 0.5 0.980392 0 203 ]; [I] makecn: _NP=705024 [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) = 0.0065359477124183 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.022058823529412 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28133100175789 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.5359477124e-03 -0.0000000000e+00 -2.2058823529e-02 b= 1.8804089812e+00 0.0000000000e+00 -1.9944749130e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.8804089811665 by=0 pxpa=2.877026e+02 pxpb=0.000000e+00 pypb=4.297218e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 333046 need remove atom 333048 need remove atom 333050 need remove atom 333053 need remove atom 333055 need remove atom 333057 need remove atom 333250 need remove atom 333252 need remove atom 333254 need remove atom 333257 need remove atom 333259 need remove atom 333261 need remove atom 333454 need remove atom 333456 need remove atom 333458 need remove atom 333461 need remove atom 333463 need remove atom 333465 need remove atom 333658 need remove atom 333660 need remove atom 333662 need remove atom 333665 need remove atom 333667 need remove atom 333669 need remove atom 333845 need remove atom 333848 need remove atom 333850 need remove atom 333852 need remove atom 333862 need remove atom 333864 need remove atom 333866 need remove atom 333869 need remove atom 333871 need remove atom 333873 need remove atom 333885 need remove atom 333887 need remove atom 334049 need remove atom 334052 need remove atom 334054 need remove atom 334056 need remove atom 334066 need remove atom 334068 need remove atom 334070 need remove atom 334073 need remove atom 334075 need remove atom 334077 need remove atom 334089 need remove atom 334091 need remove atom 334253 need remove atom 334256 need remove atom 334258 need remove atom 334260 need remove atom 334270 need remove atom 334272 need remove atom 334274 need remove atom 334277 need remove atom 334279 need remove atom 334281 need remove atom 334293 need remove atom 334295 need remove atom 334457 need remove atom 334460 need remove atom 334462 need remove atom 334464 need remove atom 334474 need remove atom 334476 need remove atom 334478 need remove atom 334481 need remove atom 334483 need remove atom 334485 need remove atom 334497 need remove atom 334499 need remove atom 334661 need remove atom 334664 need remove atom 334666 need remove atom 334668 need remove atom 334678 need remove atom 334680 need remove atom 334682 need remove atom 334685 need remove atom 334687 need remove atom 334689 need remove atom 334701 need remove atom 334703 need remove atom 334865 need remove atom 334868 need remove atom 334870 need remove atom 334872 need remove atom 334882 need remove atom 334884 need remove atom 334886 need remove atom 334889 need remove atom 334891 need remove atom 334893 need remove atom 334905 need remove atom 334907 need remove atom 335069 need remove atom 335072 need remove atom 335074 need remove atom 335076 need remove atom 335086 need remove atom 335088 need remove atom 335090 need remove atom 335093 need remove atom 335095 need remove atom 335097 need remove atom 335109 need remove atom 335111 need remove atom 335273 need remove atom 335276 need remove atom 335278 need remove atom 335280 need remove atom 335290 need remove atom 335292 need remove atom 335294 need remove atom 335297 need remove atom 335299 need remove atom 335301 need remove atom 335313 need remove atom 335315 need remove atom 335477 need remove atom 335480 need remove atom 335482 need remove atom 335484 need remove atom 335494 need remove atom 335496 need remove atom 335498 need remove atom 335501 need remove atom 335503 need remove atom 335505 need remove atom 335517 need remove atom 335519 need remove atom 335681 need remove atom 335684 need remove atom 335686 need remove atom 335688 need remove atom 335698 need remove atom 335700 need remove atom 335702 need remove atom 335705 need remove atom 335707 need remove atom 335709 need remove atom 335721 need remove atom 335723 need remove atom 335885 need remove atom 335888 need remove atom 335890 need remove atom 335892 need remove atom 335902 need remove atom 335904 need remove atom 335906 need remove atom 335909 need remove atom 335911 need remove atom 335913 need remove atom 335925 need remove atom 335927 need remove atom 336089 need remove atom 336092 need remove atom 336094 need remove atom 336096 need remove atom 336106 need remove atom 336108 need remove atom 336110 need remove atom 336113 need remove atom 336115 need remove atom 336117 need remove atom 336129 need remove atom 336131 need remove atom 336293 need remove atom 336296 need remove atom 336298 need remove atom 336300 need remove atom 336310 need remove atom 336312 need remove atom 336314 need remove atom 336317 need remove atom 336319 need remove atom 336321 need remove atom 336333 need remove atom 336335 need remove atom 336497 need remove atom 336500 need remove atom 336502 need remove atom 336504 need remove atom 336514 need remove atom 336516 need remove atom 336518 need remove atom 336521 need remove atom 336523 need remove atom 336525 need remove atom 336537 need remove atom 336539 need remove atom 336701 need remove atom 336704 need remove atom 336706 need remove atom 336708 need remove atom 336718 need remove atom 336720 need remove atom 336722 need remove atom 336725 need remove atom 336727 need remove atom 336729 need remove atom 336741 need remove atom 336743 need remove atom 336905 need remove atom 336908 need remove atom 336910 need remove atom 336912 need remove atom 336922 need remove atom 336924 need remove atom 336926 need remove atom 336929 need remove atom 336931 need remove atom 336933 need remove atom 336945 need remove atom 336947 need remove atom 337109 need remove atom 337112 need remove atom 337114 need remove atom 337116 need remove atom 337126 need remove atom 337128 need remove atom 337130 need remove atom 337133 need remove atom 337135 need remove atom 337137 need remove atom 337149 need remove atom 337151 need remove atom 337313 need remove atom 337316 need remove atom 337318 need remove atom 337320 need remove atom 337330 need remove atom 337332 need remove atom 337334 need remove atom 337337 need remove atom 337339 need remove atom 337341 need remove atom 337353 need remove atom 337355 need remove atom 337517 need remove atom 337520 need remove atom 337522 need remove atom 337524 need remove atom 337534 need remove atom 337536 need remove atom 337538 need remove atom 337541 need remove atom 337543 need remove atom 337545 need remove atom 337557 need remove atom 337559 need remove atom 337721 need remove atom 337724 need remove atom 337726 need remove atom 337728 need remove atom 337738 need remove atom 337740 need remove atom 337742 need remove atom 337745 need remove atom 337747 need remove atom 337749 need remove atom 337761 need remove atom 337763 need remove atom 337925 need remove atom 337928 need remove atom 337930 need remove atom 337932 need remove atom 337942 need remove atom 337944 need remove atom 337946 need remove atom 337949 need remove atom 337951 need remove atom 337953 need remove atom 337965 need remove atom 337967 need remove atom 338129 need remove atom 338132 need remove atom 338134 need remove atom 338136 need remove atom 338146 need remove atom 338148 need remove atom 338150 need remove atom 338153 need remove atom 338155 need remove atom 338157 need remove atom 338169 need remove atom 338171 need remove atom 338333 need remove atom 338336 need remove atom 338338 need remove atom 338340 need remove atom 338350 need remove atom 338352 need remove atom 338354 need remove atom 338357 need remove atom 338359 need remove atom 338361 need remove atom 338373 need remove atom 338375 need remove atom 338537 need remove atom 338540 need remove atom 338542 need remove atom 338544 need remove atom 338554 need remove atom 338556 need remove atom 338558 need remove atom 338561 need remove atom 338563 need remove atom 338565 need remove atom 338577 need remove atom 338579 need remove atom 338741 need remove atom 338744 need remove atom 338746 need remove atom 338748 need remove atom 338758 need remove atom 338760 need remove atom 338762 need remove atom 338765 need remove atom 338767 need remove atom 338769 need remove atom 338781 need remove atom 338783 need remove atom 338945 need remove atom 338948 need remove atom 338950 need remove atom 338952 need remove atom 338962 need remove atom 338964 need remove atom 338966 need remove atom 338969 need remove atom 338971 need remove atom 338973 need remove atom 338985 need remove atom 338987 need remove atom 339149 need remove atom 339152 need remove atom 339154 need remove atom 339156 need remove atom 339166 need remove atom 339168 need remove atom 339170 need remove atom 339173 need remove atom 339175 need remove atom 339177 need remove atom 339189 need remove atom 339191 need remove atom 339353 need remove atom 339356 need remove atom 339358 need remove atom 339360 need remove atom 339370 need remove atom 339372 need remove atom 339374 need remove atom 339377 need remove atom 339379 need remove atom 339381 need remove atom 339393 need remove atom 339395 need remove atom 339557 need remove atom 339560 need remove atom 339562 need remove atom 339564 need remove atom 339574 need remove atom 339576 need remove atom 339578 need remove atom 339581 need remove atom 339583 need remove atom 339585 need remove atom 339597 need remove atom 339599 need remove atom 339761 need remove atom 339764 need remove atom 339766 need remove atom 339768 need remove atom 339778 need remove atom 339780 need remove atom 339782 need remove atom 339785 need remove atom 339787 need remove atom 339789 need remove atom 339801 need remove atom 339803 need remove atom 339965 need remove atom 339968 need remove atom 339970 need remove atom 339972 need remove atom 339982 need remove atom 339984 need remove atom 339986 need remove atom 339989 need remove atom 339991 need remove atom 339993 need remove atom 340005 need remove atom 340007 need remove atom 340169 need remove atom 340172 need remove atom 340174 need remove atom 340176 need remove atom 340186 need remove atom 340188 need remove atom 340190 need remove atom 340193 need remove atom 340195 need remove atom 340197 need remove atom 340209 need remove atom 340211 need remove atom 340373 need remove atom 340376 need remove atom 340378 need remove atom 340380 need remove atom 340390 need remove atom 340392 need remove atom 340394 need remove atom 340397 need remove atom 340399 need remove atom 340401 need remove atom 340413 need remove atom 340415 need remove atom 340577 need remove atom 340580 need remove atom 340582 need remove atom 340584 need remove atom 340594 need remove atom 340596 need remove atom 340598 need remove atom 340601 need remove atom 340603 need remove atom 340605 need remove atom 340617 need remove atom 340619 need remove atom 340781 need remove atom 340784 need remove atom 340786 need remove atom 340788 need remove atom 340798 need remove atom 340800 need remove atom 340802 need remove atom 340805 need remove atom 340807 need remove atom 340809 need remove atom 340821 need remove atom 340823 need remove atom 340985 need remove atom 340988 need remove atom 340990 need remove atom 340992 need remove atom 341002 need remove atom 341004 need remove atom 341006 need remove atom 341009 need remove atom 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remove atom 371400 need remove atom 371402 need remove atom 371405 need remove atom 371407 need remove atom 371409 need remove atom 371421 need remove atom 371423 need remove atom 371585 need remove atom 371588 need remove atom 371590 need remove atom 371592 need remove atom 371602 need remove atom 371604 need remove atom 371606 need remove atom 371609 need remove atom 371611 need remove atom 371613 need remove atom 371625 need remove atom 371627 need remove atom 371789 need remove atom 371792 need remove atom 371794 need remove atom 371796 need remove atom 371806 need remove atom 371808 need remove atom 371810 need remove atom 371813 need remove atom 371815 need remove atom 371817 need remove atom 371829 need remove atom 371831 need remove atom 371993 need remove atom 371996 need remove atom 371998 need remove atom 372000 need remove atom 372010 need remove atom 372012 need remove atom 372014 need remove atom 372017 need remove atom 372019 need remove atom 372021 need remove atom 372033 need remove atom 372035 need remove atom 372197 need remove atom 372200 need remove atom 372202 need remove atom 372204 need remove atom 372237 need remove atom 372239 need remove atom 372401 need remove atom 372404 need remove atom 372406 need remove atom 372408 need remove atom 372441 need remove atom 372443 need remove atom 372605 need remove atom 372608 need remove atom 372610 need remove atom 372612 need remove atom 372645 need remove atom 372647 need remove atom 372809 need remove atom 372812 need remove atom 372814 need remove atom 372816 need remove atom 372849 need remove atom 372851 [I] need removenum=2304 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.8102167932e-01 1.1945471592e-01 -3.0895858909e-01 dub= -3.9959109090e-01 1.1945733783e-01 3.1450586930e-01 duc= 3.8102277097e-01 -1.2098021048e-01 -3.0895958194e-01 [I] overall tilt ux= -7.8061277022e-01 2.6219046023e-06 6.2346445839e-01 uy= 1.0916544887e-06 -2.4043492640e-01 -9.9284856242e-07 [I] storedr[0]= -2.4718821892e-02 -7.7188434936e-04 -3.0877469624e-02 [I] originally 705024 atoms [I] insert 0 atoms [I] now 705024 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 705024 atoms [I] remove 2304 atoms [I] now 702720 atoms [I] NP=702720 n=702720 [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 9 15:34:23 2023 CPU time spent: 60.707982 s {"realtime":3748.29,"usertime":13128.40,"systime":70.57,"memmax":529612,"memavg":0}