======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 6.5468754300000001 -3.2224023199999996 8.3023291399999994 7.9772533299999990 2.8192716600000001 -6.5800062900000000 -1.0799626900000001 10.739578739999999 5.0380997099999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 10.718 11.912 95.163 89.935 95.565 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 6.0673483229305991E-002 7.5348909436457473E-002 -1.5749846688599665E-003 -2.3651672005156214E-002 2.9989933177039487E-002 7.8144129195833287E-002 6.3423534742233209E-002 -4.7776989677441484E-002 3.1572230783206326E-002 In SUPER-cell, number of atoms: 53 total: 53 POSCAR_STRCT atoms = 53 Accepted radius = 11 with 53 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps ['In'] elements: ['In'] counts: [53] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 24814.610300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14812.357500 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 6368.543620 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -896.080900 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 11698.508240 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 5029.500213 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -1139.592751 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 8936.177588 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 4035.054090 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 12843.201822 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 8546.111741 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 5049.950020 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 2405.968811 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2288.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2287.2893027268683 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -10740.889770 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -7652.137180 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -4303.683500 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2086.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2087.6724329442727 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4781.457670 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 251.55 K Uncertainty = 1284.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 251.55363769000002 1290.8573287578392 250 1 0 1 375 0 1 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -4873.234230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -4198.416160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -4619.268910 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4752.557940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4605.521520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4802.250940 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 2 | 2 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 582.75 K Uncertainty = 457.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 583.55160577175502 459.46713566308222 250 4 0 4 375 2 2 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -561.173519 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -551.095012 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1488.574016 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 2 | 2 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 374.04 K Uncertainty = 36.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 374.01501315904284 36.464905750786180 250 4 0 4 375 2 2 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 374.01501315904284 36.464905750786180 possibilities: current fit 0 374.01501315904284 36.464905750786180 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 437.50000000000000 K next job: 8 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 437, 437, 4 Adaptive temp step = 100 437 Start running job (temp, id) 437 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3509.406730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3501.510270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3290.013900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -2448.404240 Converged! Now running full trajectory... Completed! ============================== 375, 375, 8 Adaptive temp step = 100 375 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -5933.054820 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -2605.917980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2695.673950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2332.272928 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2144.315003 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 4 | 4 | 8 437 | 0 | 4 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 369.07 K Uncertainty = 19.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 369.21300838016634 19.275006209645355 250 4 0 4 375 4 4 8 437 0 4 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 369.21300838016634 19.275006209645355 possibilities: current fit 0 369.21300838016634 19.275006209645355 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -2.541956 0.127100 992.653505 32.450284 -1372.054325 0.00000281 up 1.150e-04 1500/1 -2.475346 0.191875 1498.547745 34.904254 -2334.459294 0.00000569 up 1.520e-04 2000/1 -2.413623 0.256338 2002.001895 36.864394 1535.787433 0.00000519 up 2.270e-04 250/1 -2.689221 0.032197 251.461886 28.143832 -1564.368666 0.00000044 up 2.260e-07 250/2 -2.689108 0.031765 248.083198 28.084918 -834.460419 0.00000048 up 7.070e-07 250/3 -2.689502 0.032176 251.295492 28.121556 -1341.746771 0.00000060 up 1.090e-07 250/4 -2.689522 0.032263 251.972344 28.120096 -1363.391278 0.00000050 up 1.080e-07 375/1 -2.643145 0.047536 371.256833 29.395008 -1809.991088 0.00000174 up 9.730e-06 375/2 -2.668058 0.048091 375.592315 28.747469 -2373.703790 -0.00000235 down 2.640e-07 375/3 -2.664719 0.048558 379.240897 28.904938 -3087.793920 -0.00000128 down 1.030e-06 375/4 -2.651428 0.048280 377.067341 29.305240 -3057.087210 0.00000053 up 7.760e-06 375/5 -2.670177 0.047254 369.053003 28.464835 183.844706 0.00000055 up 6.850e-07 375/6 -2.670752 0.047376 370.003844 28.485088 -353.754677 0.00000005 up 7.990e-07 375/7 -2.641255 0.048027 375.094038 29.433968 -1574.390922 0.00000140 up 1.540e-05 375/8 -2.658298 0.048224 376.632587 28.968780 -1888.313613 -0.00000014 down 6.820e-06 437/1 -2.629052 0.056207 438.975265 29.757226 -1302.265985 0.00000062 up 3.160e-05 437/2 -2.629139 0.056414 440.591727 29.863784 -2096.609809 0.00000094 up 1.150e-05 437/3 -2.629403 0.055683 434.887640 29.738696 -781.957461 0.00000257 up 2.620e-05 437/4 -2.633480 0.055073 430.118005 29.554857 -289.666614 0.00000032 up 2.870e-05 500/1 -2.617735 0.063067 492.554768 29.988715 -493.708192 0.00000202 up 2.530e-05 500/2 -2.618580 0.063856 498.718048 30.069181 -1429.558168 0.00000040 up 4.170e-05 500/3 -2.615947 0.063737 497.784876 30.119128 -909.376608 0.00000151 up 3.350e-05 500/4 -2.619920 0.064898 506.851034 30.010687 -1033.826766 0.00000124 up 4.390e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 4 | 4 | 8 437 | 0 | 4 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 369.09 K Uncertainty = 19.34 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/95e4abac-c4ff-483d-98c3-cd3afc28058c/In/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 58 Total wall time = 16:59:49 Total seconds = 61189 Total GPU hours = 17.00 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 369.087306084738 STD_LMP = 19.336611034910582 SOLID (PBE present only): lammps_poteng_eV_per_atom = -2.66712057 PBE_energy_eV_per_atom = -2.47250794 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.64769363 PBE_energy_eV_per_atom = -2.45576130 DH_LMP_raw_PBE = 0.01942693 eV/atom DH_LMP_PBE = 0.01942693 eV/atom DH_PBE = 0.01674664 eV/atom Cp_solid_PBE = 1.89676226e-04 eV/atom/K Cp_liquid_PBE = 1.45907495e-04 eV/atom/K Cp_avg_PBE = 1.67791861e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.01674664 eV/atom MT_PBE = 318.16513027 K