======================================================================================================= 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: 4.6027309949740003 4.6027309949740003 -9.2054619899460004 -9.2054619899470005 -4.6027309949729993 -4.6027309949740003 -9.2054619899470005 9.2054619899470005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.274 11.274 13.018 73.221 90.000 99.594 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: 2.7157789611543449E-002 -5.4315579223075103E-002 -4.0736684417307795E-002 2.7157789611543449E-002 -5.4315579223075103E-002 6.7894474028848309E-002 -8.1473368834618559E-002 -5.4315579223086899E-002 1.3578894805773203E-002 In SUPER-cell, number of atoms: 16 48 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/ae062e4f-3824-4344-b5a8-454762a961c7/Nb4Hf12C16/Dir_lammps ['Nb', 'Hf', 'C'] elements: ['Nb', 'Hf', 'C'] counts: [16, 48, 64] solid atom IDs: 1:128 liquid atom IDs: 129:256 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -6648.63986 Pressure trial 2: scale=0.995 Pressure = 23593.7651 Pressure trial 3: scale=0.9974999999999999 Pressure = 8272.60437 Pressure trial 4: scale=0.9999999999999999 Pressure = -6648.63633 Pressure trial 5: scale=0.9987499999999999 Pressure = 742.111618 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.9987499999999999 Pressure = 21845.5033 Pressure trial 2: scale=1.0087499999999998 Pressure = -38668.0019 Pressure trial 3: scale=1.00375 Pressure = -9130.65984 Pressure trial 4: scale=0.9987499999999999 Pressure = 21845.7202 Pressure trial 5: scale=1.00125 Pressure = 5996.399583 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.00125 Pressure = 38671.6038 Pressure trial 2: scale=1.01125 Pressure = -21544.5816 Pressure trial 3: scale=1.00625 Pressure = 8217.992244 Pressure trial 4: scale=1.00875 Pressure = -7259.68602 Pressure trial 5: scale=1.0075 Pressure = -1112.738373 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0075 Pressure = 75160.466 Pressure trial 2: scale=1.0175 Pressure = 39261.1322 Pressure trial 3: scale=1.0275 Pressure = -17522.3572 Pressure trial 4: scale=1.0225000000000002 Pressure = 27047.32525 Pressure trial 5: scale=1.0250000000000001 Pressure = 8130.615132 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.5324668980084 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 51895.34932 Pressure trial 2: scale=1.0350000000000001 Pressure = 17757.81983 Pressure trial 3: scale=1.0450000000000002 Pressure = -15885.634 Pressure trial 4: scale=1.0400000000000003 Pressure = 2960.52658 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9735.8983668548844 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0400000000000003 Pressure = 39544.4826 Pressure trial 2: scale=1.0500000000000003 Pressure = 2799.38447 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12779.777767384388 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = 32269.7917 Pressure trial 2: scale=1.0600000000000003 Pressure = 5815.75594 Pressure trial 3: scale=1.0700000000000003 Pressure = -19676.32728 Pressure trial 4: scale=1.0650000000000004 Pressure = -1472.94496 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17733.878674156953 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0650000000000004 Pressure = -14658.696389 Pressure trial 2: scale=1.0600000000000005 Pressure = -7210.347639 Pressure trial 3: scale=1.0550000000000006 Pressure = 5500.041299 Pressure trial 4: scale=1.0575000000000006 Pressure = -3863.915563 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17715.093966016349 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 4014.435 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = 13624.59269 Pressure trial 2: scale=1.0600000000000003 Pressure = -24885.18956 Pressure trial 3: scale=1.0550000000000004 Pressure = -13494.70428 Pressure trial 4: scale=1.0500000000000005 Pressure = 6312.3434 Pressure trial 5: scale=1.0525000000000004 Pressure = 3391.05681 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 4299.40915 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0575000000000006 Pressure = -7368.39623 Pressure trial 2: scale=1.0525000000000007 Pressure = 3181.472734 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0525000000000007 Pressure = 20443.39182 Pressure trial 2: scale=1.0625000000000007 Pressure = -7930.872108 Pressure trial 3: scale=1.0575000000000008 Pressure = 7886.08989 Pressure trial 4: scale=1.0600000000000007 Pressure = -3196.669931 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0600000000000007 Pressure = 2054.40687 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3797.0227415331083 105.54982937469396 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.0227415331083 105.54982937469396 possibilities: current fit 0 3797.0227415331083 105.54982937469396 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 -10.322001 0.128417 997.370092 12.522472 1200.641949 -0.00000037 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.253018 0.191493 1487.267600 12.668716 868.959926 0.00000053 up 1.15647273e-08 P1 (1) solid solid solid 0.00000000e+00 1.97489313e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.190451 0.258603 2008.486375 12.664555 28185.738100 -0.00000848 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.989703 0.362095 2812.276330 13.374014 -17332.861497 -0.00005685 down 0.00000000e+00 P1 (1) solid solid solid 5.59832252e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.602361 0.474421 3684.676940 14.458952 -33680.214900 -0.00003659 down 8.63338269e-07 P1 (1) solid solid solid 0.00000000e+00 1.74553729e-06 Both original halves agree 11100 RESOLVED 3600/2 -9.758873 0.465131 3612.520890 14.118898 -38930.361750 -0.00005028 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -9.640408 0.472137 3666.931065 14.369401 -31811.883400 -0.00004050 down 3.51635650e-06 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -9.732936 0.459674 3570.136300 14.047945 -26232.300450 -0.00004404 down 0.00000000e+00 P1 (1) solid solid solid 1.11821163e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 4000/1 -9.158487 0.509811 3959.539020 15.209541 9742.247215 0.00001134 up 4.60747263e-05 P1 (1) liquid liquid liquid 1.89572818e-05 7.09197273e-05 Both original halves agree 21100 RESOLVED 4000/2 -8.962477 0.523685 4067.294775 16.104103 -4947.467342 0.00002548 up 5.02519568e-05 P1 (1) liquid liquid liquid 3.70141852e-05 6.34897285e-05 Both original halves agree 21200 RESOLVED 4000/3 -9.021932 0.508486 3949.248820 15.429600 21091.766305 0.00001702 up 4.65341324e-05 P1 (1) liquid liquid liquid 4.24899361e-05 5.05783287e-05 Both original halves agree 21300 RESOLVED 4000/4 -8.954362 0.516801 4013.825350 16.097501 -3411.690166 0.00002638 up 7.76637806e-05 P1 (1) liquid liquid liquid 8.34526538e-05 7.18749073e-05 Both original halves agree 21400 RESOLVED 4400/1 -8.945766 0.569150 4420.400120 15.784446 19333.239849 0.00002789 up 9.78101198e-05 P1 (1) liquid liquid liquid 8.79302742e-05 1.07689965e-04 Both original halves agree 11100 RESOLVED 500/1 -10.387682 0.064377 499.992926 12.387503 843.712840 -0.00000010 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/ae062e4f-3824-4344-b5a8-454762a961c7/Nb4Hf12C16/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 62 Total wall time = 2:07:14 Total seconds = 7634 Total GPU hours = 2.12 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.0227415331083 STD_LMP = 105.54982937469396 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.73688763 PBE_energy_eV_per_atom = -10.85527804 N_solid_PBE = 3 SEM_lammps_solid_PBE = 4.54231960e-02 eV/atom SEM_PBE_solid = 4.24037074e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.13491062 PBE_energy_eV_per_atom = -10.29629616 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.38143590e-01 eV/atom SEM_PBE_liquid = 1.28889417e-01 eV/atom DH_LMP_raw_PBE = 0.60197701 eV/atom DH_LMP_PBE = 0.60197701 eV/atom DH_PBE = 0.55898188 eV/atom STD_DH_LMP_PBE = 1.45419800e-01 eV/atom STD_DH_PBE = 1.35685505e-01 eV/atom COV_DH_PBE_LMP = 1.97297499e-02 (eV/atom)^2 Cp_solid_PBE = 1.69996069e-03 eV/atom/K Cp_liquid_PBE = 1.69996069e-03 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.55898188 eV/atom MT_PBE = 3525.82719466 K STD_PBE = 98.70150938 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.0227415331083 STD_LMP = 105.54982937469396 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.73688763 R2SCAN_energy_eV_per_atom = -26.34409905 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 4.54231960e-02 eV/atom SEM_R2SCAN_solid = 4.61291055e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.13491062 R2SCAN_energy_eV_per_atom = -25.72974433 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.38143590e-01 eV/atom SEM_R2SCAN_liquid = 1.41485936e-01 eV/atom DH_LMP_raw_R2SCAN = 0.60197701 eV/atom DH_LMP_R2SCAN = 0.60197701 eV/atom DH_R2SCAN = 0.61435473 eV/atom STD_DH_LMP_R2SCAN = 1.45419800e-01 eV/atom STD_DH_R2SCAN = 1.48815874e-01 eV/atom COV_DH_R2SCAN_LMP = 2.16388113e-02 (eV/atom)^2 Cp_solid_R2SCAN = 1.69996069e-03 eV/atom/K Cp_liquid_R2SCAN = 1.69996069e-03 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.61435473 eV/atom MT_R2SCAN = 3875.09629453 K STD_R2SCAN = 108.48787702 K === DFT corrections end ===