======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.7720566400000006 8.1629262999999987 9.9974942400000000 11.544113400000001 -8.1629263600000002 -3.0600000004987749E-006 5.7720567600000008 8.1629263600000002 -9.9975064800000020 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.139 14.139 14.139 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.8874771814572115E-002 5.7749490389618602E-002 2.8874718787284887E-002 4.0835047688497009E-002 -4.0835028940532210E-002 4.0835010192567800E-002 5.0012501620708895E-002 2.2404785649519485E-010 -5.0012501029053878E-002 In SUPER-cell, number of atoms: 108 108 total: 216 POSCAR_STRCT atoms = 216 Accepted radius = 14 with 216 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c39df6b8-0d5e-45ed-bac8-f91ee1c89729/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [108, 108] solid atom IDs: 1:216 liquid atom IDs: 217:432 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 ... Pressure trial 1: scale=1.0 Pressure = -3471.160982 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=1.0 Pressure = 16064.89601 Pressure trial 2: scale=1.01 Pressure = -36640.9146 Pressure trial 3: scale=1.0050000000000001 Pressure = -11781.5793 Pressure trial 4: scale=1.0000000000000002 Pressure = 16065.13091 Pressure trial 5: scale=1.0025000000000002 Pressure = 1932.558411 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.0025000000000002 Pressure = 61312.4311 Pressure trial 2: scale=1.0125000000000002 Pressure = 6039.454717 Pressure trial 3: scale=1.0225000000000002 Pressure = -35118.5504 Pressure trial 4: scale=1.0175000000000003 Pressure = -22729.7163 Pressure trial 5: scale=1.0125000000000004 Pressure = 11474.73082 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0125000000000004 Pressure = 70310.6703 Pressure trial 2: scale=1.0225000000000004 Pressure = 34197.6953 Pressure trial 3: scale=1.0325000000000004 Pressure = -7613.88705 Pressure trial 4: scale=1.0275000000000005 Pressure = 13344.28939 Pressure trial 5: scale=1.0300000000000005 Pressure = -4794.242869 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6615.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.0520087462264 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Pressure trial 1: scale=1.0300000000000005 Pressure = 39538.8524 Pressure trial 2: scale=1.0400000000000005 Pressure = 8689.58192 Pressure trial 3: scale=1.0500000000000005 Pressure = -11893.4741 Pressure trial 4: scale=1.0450000000000006 Pressure = -9527.84164 Pressure trial 5: scale=1.0400000000000007 Pressure = 6757.64952 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9743.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9720.4891579750511 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Pressure trial 1: scale=1.0400000000000007 Pressure = 33771.0124 Pressure trial 2: scale=1.0500000000000007 Pressure = 2669.78703 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14317.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14278.671311034084 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Pressure trial 1: scale=1.0400000000000007 Pressure = 24566.6205 Pressure trial 2: scale=1.0500000000000007 Pressure = -289.43181 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13755.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13785.814337403737 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Pressure trial 1: scale=1.0500000000000007 Pressure = -3382.81119 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3200 1200 ... Pressure trial 1: scale=1.0500000000000007 Pressure = -2656.11438 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3200 1300 ... Pressure trial 1: scale=1.0500000000000007 Pressure = -3562.717517 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.0500000000000007 Pressure = 4616.27176 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0500000000000007 Pressure = 6429.36264 Pressure trial 2: scale=1.0600000000000007 Pressure = -14204.833143 Pressure trial 3: scale=1.0550000000000008 Pressure = -1948.80973 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0550000000000008 Pressure = -2310.81399 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.12 K Uncertainty = 107.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.5738687651833 107.71855104377443 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.5738687651833 107.71855104377443 possibilities: current fit 0 3398.5738687651833 107.71855104377443 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -9.551398 0.129651 1005.349381 13.508512 193.364952 0.00000014 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 6.95210226e-09 Both original halves agree 11100 RESOLVED 1500/1 -9.411884 0.194518 1508.351560 13.894235 336.764761 -0.00000199 down 6.09103484e-08 P1 (1) solid solid solid 1.47139636e-08 1.00429053e-07 Both original halves agree 11100 RESOLVED 2000/1 -9.249069 0.261029 2024.093540 14.247148 14285.741805 -0.00001334 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.035254 0.369640 2866.292695 14.913667 -8297.811711 -0.00001853 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.26131525e-08 Both original halves agree 11100 RESOLVED 3200/1 -9.022944 0.418240 3243.152160 15.069461 -13302.059670 -0.00001339 down 1.27409380e-06 P1 (1) solid solid solid 1.37462861e-08 2.53444131e-06 Both original halves agree 21100 RESOLVED 3200/2 -9.101329 0.416393 3228.828775 14.760021 -3513.980212 -0.00001841 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 3200/3 -9.011166 0.412232 3196.561615 15.071384 -12048.792575 -0.00001310 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 3200/4 -9.120459 0.417203 3235.112065 14.736088 -9712.066570 -0.00001142 down 4.87291085e-07 P1 (1) solid solid solid 2.58013268e-08 9.48780842e-07 Both original halves agree 31400 RESOLVED 3600/1 -8.447683 0.457353 3546.442965 16.581037 2425.517338 0.00001055 up 3.71730908e-05 P1 (1) liquid liquid liquid 1.64459955e-05 5.79001861e-05 Both original halves agree 31100 RESOLVED 3600/2 -8.449035 0.463004 3590.265430 16.508433 8847.670403 0.00001658 up 5.63795993e-05 P1 (1) liquid liquid liquid 4.47401674e-05 6.80190313e-05 Both original halves agree 21200 RESOLVED 3600/3 -8.503554 0.457123 3544.662425 16.408467 1558.669479 0.00001377 up 4.16491043e-05 P1 (1) liquid liquid liquid 1.85258912e-05 6.47723175e-05 Both original halves agree 21300 RESOLVED 3600/4 -8.371317 0.458614 3556.220415 17.054139 -4396.828290 0.00000805 up 8.06587175e-05 P1 (1) liquid liquid liquid 7.78941573e-05 8.34232777e-05 Both original halves agree 51400 RESOLVED 500/1 -9.617274 0.064251 498.219866 13.340741 1786.246582 0.00000013 up 5.90904004e-10 Fm-3m (225) solid solid solid 2.79723618e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.83 K Uncertainty = 108.09 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c39df6b8-0d5e-45ed-bac8-f91ee1c89729/ZrC/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 46 Total wall time = 3:05:43 Total seconds = 11143 Total GPU hours = 3.10 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3398.8312681109733 STD_LMP = 108.09353486445426 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.07874369 PBE_energy_eV_per_atom = -9.15122867 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.19470104e-02 eV/atom SEM_PBE_solid = 2.21405706e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.41813947 PBE_energy_eV_per_atom = -8.53367463 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.47801244e-02 eV/atom SEM_PBE_liquid = 2.34045694e-02 eV/atom DH_LMP_raw_PBE = 0.66060422 eV/atom DH_LMP_PBE = 0.66060422 eV/atom DH_PBE = 0.61755403 eV/atom STD_DH_LMP_PBE = 3.31017497e-02 eV/atom STD_DH_PBE = 3.22176774e-02 eV/atom COV_DH_PBE_LMP = 1.06505618e-03 (eV/atom)^2 DH_raw_PBE = 0.61755403 eV/atom MT_PBE = 3177.33655865 K STD_PBE = 101.60422815 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3398.8312681109733 STD_LMP = 108.09353486445426 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.07874369 R2SCAN_energy_eV_per_atom = -16.74844464 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.19470104e-02 eV/atom SEM_R2SCAN_solid = 2.48540812e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.41813947 R2SCAN_energy_eV_per_atom = -16.06461861 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.47801244e-02 eV/atom SEM_R2SCAN_liquid = 2.57413845e-02 eV/atom DH_LMP_raw_R2SCAN = 0.66060422 eV/atom DH_LMP_R2SCAN = 0.66060422 eV/atom DH_R2SCAN = 0.68382604 eV/atom STD_DH_LMP_R2SCAN = 3.31017497e-02 eV/atom STD_DH_R2SCAN = 3.57818981e-02 eV/atom COV_DH_R2SCAN_LMP = 1.18211441e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.68382604 eV/atom MT_R2SCAN = 3518.30827765 K STD_R2SCAN = 112.73254734 K === DFT corrections end ===