======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.8785928599999995 7.7872229699999993 8.0927210100000000 0.0000000000000000 7.7872260299999994 -8.0927210100000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.879 11.231 11.231 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: 0.0000000000000000 6.4207728954006671E-002 6.4207728954006671E-002 0.0000000000000000 6.1783928745348576E-002 -6.1783904467278154E-002 -0.10122899224333456 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 30 total: 90 POSCAR_STRCT atoms = 90 Accepted radius = 11 with 90 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/2f50abd0-3023-4876-974e-497ab9b3bf13/Ta2C/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [60, 30] solid atom IDs: 1:90 liquid atom IDs: 91:180 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 = -10911.61634 Pressure trial 2: scale=0.995 Pressure = 20043.87885 Pressure trial 3: scale=0.9974999999999999 Pressure = 4327.987719 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=0.9974999999999999 Pressure = 20947.6416 Pressure trial 2: scale=1.0074999999999998 Pressure = -42466.9344 Pressure trial 3: scale=1.0025 Pressure = -11692.83329 Pressure trial 4: scale=0.9974999999999999 Pressure = 20947.644 Pressure trial 5: scale=0.9999999999999999 Pressure = 4144.86799 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=0.9999999999999999 Pressure = 29684.7632 Pressure trial 2: scale=1.0099999999999998 Pressure = -34889.9961 Pressure trial 3: scale=1.005 Pressure = -4741.60385 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=1.005 Pressure = 39340.0796 Pressure trial 2: scale=1.015 Pressure = -23209.21735 Pressure trial 3: scale=1.01 Pressure = 500.155482 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 6624.8273486036906 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=1.01 Pressure = 71126.615 Pressure trial 2: scale=1.02 Pressure = 28574.37134 Pressure trial 3: scale=1.03 Pressure = -29832.4586 Pressure trial 4: scale=1.0250000000000001 Pressure = -9394.92018 Pressure trial 5: scale=1.0200000000000002 Pressure = 18451.495255 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 9728.9997801462650 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=1.0200000000000002 Pressure = 65183.8341 Pressure trial 2: scale=1.0300000000000002 Pressure = 1863.15922 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 12753.706946422370 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=1.0300000000000002 Pressure = 54940.347761 Pressure trial 2: scale=1.0400000000000003 Pressure = 3664.525569 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 17752.272281631431 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=1.0400000000000003 Pressure = -7418.60281 Pressure trial 2: scale=1.0350000000000004 Pressure = 2467.52253 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 7, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4146.5076458124995 16694.158311800318 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 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=1.0350000000000004 Pressure = -815.52353 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0350000000000004 Pressure = -2312.81008 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=1.0350000000000004 Pressure = 16539.51883 Pressure trial 2: scale=1.0450000000000004 Pressure = -21671.62734 Pressure trial 3: scale=1.0400000000000005 Pressure = -9449.7026 Pressure trial 4: scale=1.0350000000000006 Pressure = 10709.71477 Pressure trial 5: scale=1.0375000000000005 Pressure = -1523.847099 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 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0400000000000003 Pressure = 8248.20062 Pressure trial 2: scale=1.0500000000000003 Pressure = -22778.88275 Pressure trial 3: scale=1.0450000000000004 Pressure = -11548.530123 Pressure trial 4: scale=1.0400000000000005 Pressure = 15412.56661 Pressure trial 5: scale=1.0425000000000004 Pressure = -5821.939241 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.0425000000000004 Pressure = -832.49891 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0425000000000004 Pressure = -2913.736912 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 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': 8, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3992.9116500000000 2762.1756452659420 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 2 2 4 4400 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 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=1.0300000000000002 Pressure = 15311.38642 Pressure trial 2: scale=1.0400000000000003 Pressure = -15323.973648 Pressure trial 3: scale=1.0350000000000004 Pressure = -10277.011862 Pressure trial 4: scale=1.0300000000000005 Pressure = 9135.43435 Pressure trial 5: scale=1.0325000000000004 Pressure = 3226.660781 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=1.0325000000000004 Pressure = 5347.00698 Pressure trial 2: scale=1.0425000000000004 Pressure = -33657.09218 Pressure trial 3: scale=1.0375000000000005 Pressure = -21916.28432 Pressure trial 4: scale=1.0325000000000006 Pressure = -524.757492 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=1.0325000000000006 Pressure = -3002.143308 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 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4007.3165142908333 145.40213736281021 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 2 2 4 4400 0 4 4 current fit 1 4007.3165142908333 145.40213736281021 possibilities: current fit 0 4007.3165142908333 145.40213736281021 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 -11.443404 0.128599 1000.441816 14.244946 -1258.481383 0.00000051 up 1.35197116e-09 P1 (1) solid solid solid 4.00405728e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.355498 0.198790 1546.501375 14.411467 -6420.099164 -0.00000104 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.239724 0.253277 1970.382385 14.510472 6656.655311 -0.00000158 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -11.083836 0.363594 2828.597495 14.673085 21983.493635 -0.00001124 down 4.15618791e-08 P1 (1) solid solid solid 1.46753363e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -10.896757 0.466502 3629.179545 15.208842 -427.575572 -0.00003067 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -10.903391 0.458467 3566.671015 15.190375 1229.980385 -0.00003870 down 0.00000000e+00 P1 (1) solid solid solid 1.97787829e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -10.878342 0.469413 3651.828380 15.319206 -13011.812930 -0.00003664 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.85682130e-07 Both original halves agree 11300 RESOLVED 3600/4 -10.790232 0.465280 3619.672040 15.437928 -8543.305940 -0.00002970 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.80410976e-08 Both original halves agree 11400 RESOLVED 4000/1 -10.717959 0.513572 3995.365230 15.752766 -25600.746825 -0.00003723 down 1.42827064e-10 P1 (1) solid solid solid 0.00000000e+00 5.02151850e-07 Both original halves agree 11100 RESOLVED 4000/2 -10.789699 0.514047 3999.059290 15.485206 -11797.794945 -0.00001553 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 4000/3 -10.576314 0.518389 4032.838380 15.689148 6543.181788 0.00000779 up 2.03792829e-05 P1 (1) liquid liquid liquid 1.70896054e-05 2.36689603e-05 Both original halves agree 11300 RESOLVED 4000/4 -10.565216 0.508431 3955.366660 15.723895 7991.746465 0.00000427 up 1.43392680e-05 P1 (1) liquid liquid liquid 1.12924919e-05 1.73860442e-05 Both original halves agree 11400 RESOLVED 4400/1 -10.209355 0.560588 4361.123525 16.600637 -4494.735126 0.00001091 up 7.54273486e-05 P1 (1) liquid liquid liquid 9.55388122e-05 5.53158851e-05 Both original halves agree 11100 RESOLVED 4400/2 -10.195010 0.563829 4386.343335 16.664225 -7841.184825 0.00000934 up 8.03193258e-05 P1 (1) liquid liquid liquid 9.32246421e-05 6.74140094e-05 Both original halves agree 11200 RESOLVED 4400/3 -10.182682 0.563439 4383.306110 16.567911 1567.908983 0.00002068 up 1.04435774e-04 P1 (1) liquid liquid liquid 8.97678929e-05 1.19103656e-04 Both original halves agree 11300 RESOLVED 4400/4 -10.185135 0.560848 4363.149830 16.610575 4161.158998 0.00000940 up 9.40730209e-05 P1 (1) liquid liquid liquid 9.53108568e-05 5.94449655e-05 Both original halves agree 11400 RESOLVED 500/1 -11.508583 0.063752 495.963923 14.111190 2084.644110 0.00000006 up 0.00000000e+00 P-3m1 (164) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/2f50abd0-3023-4876-974e-497ab9b3bf13/Ta2C/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 66 Total wall time = 2:54:10 Total seconds = 10450 Total GPU hours = 2.90 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 4007.3165142908333 STD_LMP = 145.4021373628102 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 4007.3165142908333 STD_LMP = 145.4021373628102 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===