**** Building crystal reference under NOC potential ------------- Chemical Species Report ----------- Idx Type Z Avg.Mass Count Abundance Wt.Pct. 0 Zr 40 91.224 500 50.00% 88.37% 1 C 6 12.011 500 50.00% 11.63% ------------------------------------------------- Create neighborlist with the following parameters: pairwise saving = YES, track_dx = NO pbc[0] = YES, pbc[1] = YES, pbc[2] = YES, Strain Session min_shrinkage = 0.8, All Atom Tether max_atom_displacement = 0 (reduced), -> UNCOMPRESSED reusable atom-atom list with 0.8 x Rlist_ij = Rcut_ij + 2 x 0; Rcut = | 7 3.5 | (reduced) | 3.5 0 | rlist = | 8.75 4.375 | (reduced) | 4.375 0 | MAX(rlist) = 8.75 -> bin thicknesses should >= 8.75 since H thicknesses = ( 23.55902 23.55902 23.55902 ) -> 2 x 2 x 2 = 8 bins. bin-bin list created. Compressed bin-bin list: 8 entries, 292 bytes allocated, max=8, min=8, avg=8.00, std.dev.=0.00 (0.0%). On average, there are 125.00 atoms per bin, but we will offer space of 375 for each. bin-atom list created. Uncompressed bin-atom list: 8 entries, 12068 bytes allocated, max=125, min=125, avg=125.00 (33.3%), std.dev.=0.00 (0.0%). After pairwise/own_pair saving, likely MAX(neighbor) = ( 64 64 ) atoms, atom-atom list created. Uncompressed atom-atom list: 1000 entries, 264004 bytes allocated, max=58, min=4, avg=28.50 (44.5%), std.dev.=21.77 (34.0%). Particle anchors established. reference lattice constant = 4.692049 = 4.692049 A, reference volume per particle = 12.912123 = 12.912123 A^3, reference energy per particle = -7.998489 = -7.998489 eV, C11 = 2.378870 = 381137.120657 MPa; C12 = 0.755342 = 121019.239694 MPa; C44 = 1.109019 = 177684.579339 MPa; B = 1.296518 = 207725.200015 MPa; Free energy will be minimized for defect "C_vacancy" using NOC potential with RCUT_ZrZr=7, RCUT_ZrC=3.5 under "constant_H" condition. To construct "C_vacancy", we first build 4 x 4 x 4 crystal. **** Then atom 5 (1-512), a C of mass = 12.011 amu, **** at s = (0.1875 0.0625 0.0625), is REMOVED. ------------- Chemical Species Report ----------- Idx Type Z Avg.Mass Count Abundance Wt.Pct. 0 Zr 40 91.224 256 50.10% 88.41% 1 C 6 12.011 255 49.90% 11.59% ------------------------------------------------- Create neighborlist with the following parameters: pairwise saving = YES, track_dx = NO pbc[0] = YES, pbc[1] = YES, pbc[2] = YES, Strain Session min_shrinkage = 1, All Atom Tether max_atom_displacement = 0.35 (reduced), -> UNCOMPRESSED reusable atom-atom list with 1 x Rlist_ij = Rcut_ij + 2 x 0.35; Rcut = | 7 3.5 | (reduced) | 3.5 0 | rlist = | 7.7 4.2 | (reduced) | 4.2 0.7 | MAX(rlist) = 7.7 -> bin thicknesses should >= 7.7 since H thicknesses = ( 18.768196 18.768196 18.768196 ) -> 2 x 2 x 2 = 8 bins. bin-bin list created. Compressed bin-bin list: 8 entries, 292 bytes allocated, max=8, min=8, avg=8.00, std.dev.=0.00 (0.0%). On average, there are 63.88 atoms per bin, but we will offer space of 192 for each. bin-atom list created. Uncompressed bin-atom list: 8 entries, 6212 bytes allocated, max=64, min=63, avg=63.88 (33.3%), std.dev.=0.33 (0.2%). After pairwise/own_pair saving, likely MAX(neighbor) = ( 64 64 ) atoms, atom-atom list created. Uncompressed atom-atom list: 511 entries, 134908 bytes allocated, max=52, min=4, avg=26.52 (41.4%), std.dev.=19.76 (30.9%). Particle anchors established. ********************* Before Minimization ********************* The total energy = -4086.211481 eV, energy/atom = -7.996500 eV, so the defect formation energy (unrelaxed) = -4086.211481 - 511 x -7.998489 = 1.016215 eV. (energy reference is perfect crystal at zero stress) The total volume = 6611.007 A^3, volume/atom = 12.937392 A^3, so the excess volume (unrelaxed) = 6611.007080 - 511 x 12.912123 = 12.912123 A^3. (volume reference is perfect crystal at zero stress) | -48.053802 -0 -0 | Initial stress = | -0 -48.053802 -0 | MPa. | -0 -0 -48.053802 | ************************************************************** Configuration saved on file "start.cfg". Random seed = 1117074691, using which we give each particle a random kick of (0, 0) A in all 3 directions. Minimization tolerance = 2.220446e-16. The screen output would be saved on "C_vacancy.out". The relaxed configuration would be saved on "C_vacancy". Minimization starts... zxcgr: LINE SEARCH OF AN INTEGRATION WAS ABANDONED. THIS ERROR MAY BE CAUSED BY AN ERROR IN THE GRADIENT. ** Status Report at 33th Potential Evaluation ** 32 maintenances: total re_anchor count=0, or 0 per maintenance, 0 per atom per maintenance. Compressed bin-bin list: 8 entries, 292 bytes allocated, max=8, min=8, avg=8.00, std.dev.=0.00 (0.0%). Uncompressed bin-atom list: 8 entries, 6212 bytes allocated, max=64, min=63, avg=63.88 (33.3%), std.dev.=0.33 (0.2%). Uncompressed atom-atom list: 511 entries, 134908 bytes allocated, max=52, min=4, avg=26.52 (41.4%), std.dev.=19.76 (30.9%). ********************* After Minimization ********************* The total energy = -4086.290439 eV, energy/atom = -7.996654 eV, so the defect formation energy (relaxed) = -4086.290439 - 511 x -7.998489 = 0.937257 eV. (energy reference is perfect crystal at zero stress) and it has increased by -0.078958 eV during the relaxation. atom residual |f| = 1.381001e-05 eV/A, | -25.967804 -0 -0 | Current stress = | -0 -25.967804 -0 | MPa. | -0 -0 -25.967804 | ************************************************************** Saving relaxed configuration on file "C_vacancy".