======================================================================================================= 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 = 7 *** Generate a supercell from the current unitcell *** The supercell is: -4.9466580000000002 0.0000000000000000 -5.7119090000000003 -4.9466580000000002 0.0000000000000000 5.7119109999999989 -3.1086244689504383E-015 6.9956309999999995 -1.0000000001397780E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 7.556 7.556 6.996 90.000 90.000 98.213 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -0.10107836190340896 -0.10107832651127423 0.0000000000000000 -1.2513008988316612E-008 1.2513008898484940E-008 0.14294636180781978 -8.7536393255495976E-002 8.7536393255495976E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 total: 24 POSCAR_STRCT atoms = 24 Too few atoms: 24 < 50. Increasing radius from 7 to 8 ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/2d90f445-1e80-43a6-9a21-9df569c8db6f/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [24] solid atom IDs: 1:24 liquid atom IDs: 25:48 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 = 8656.3962 Pressure trial 2: scale=1.01 Pressure = -10309.35995 Pressure trial 3: scale=1.0050000000000001 Pressure = -1202.708709 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=1.0050000000000001 Pressure = 27156.5203 Pressure trial 2: scale=1.0150000000000001 Pressure = 12178.84508 Pressure trial 3: scale=1.0250000000000001 Pressure = -4123.298414 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=1.0250000000000001 Pressure = 42277.9176 Pressure trial 2: scale=1.0350000000000001 Pressure = 28463.2862 Pressure trial 3: scale=1.0450000000000002 Pressure = 13523.14144 Pressure trial 4: scale=1.0550000000000002 Pressure = 311.41831 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5199.5622987618544 500 1 0 1 1000 1 0 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1250/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 18163.87825 Pressure trial 2: scale=1.0350000000000001 Pressure = 10159.79217 Pressure trial 3: scale=1.0450000000000002 Pressure = 4874.823322 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1250 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': 2, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5212.0893166496617 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/1, step_param=1000 Pressure trial 1: scale=1.0250000000000001 Pressure = 20720.18028 Pressure trial 2: scale=1.0350000000000001 Pressure = 6785.402111 Pressure trial 3: scale=1.0450000000000002 Pressure = -3286.817438 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 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': 2, 'liquid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1017.1957800000000 5219.8122421272856 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/2, step_param=1100 Pressure trial 1: scale=1.0250000000000001 Pressure = 13325.40759 Pressure trial 2: scale=1.0350000000000001 Pressure = 630.871935 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = 5903.706984 Pressure trial 2: scale=1.0450000000000002 Pressure = -7276.52567 Pressure trial 3: scale=1.0400000000000003 Pressure = -3719.557949 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/4, step_param=1300 Pressure trial 1: scale=1.0400000000000003 Pressure = -1077.075043 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1125, 1125, 4 Adaptive temp step = 100 1125 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/2, step_param=1100 Pressure trial 1: scale=1.0450000000000002 Pressure = -12300.40109 Pressure trial 2: scale=1.0400000000000003 Pressure = 1575.65072 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/3, step_param=1200 Pressure trial 1: scale=1.0400000000000003 Pressure = 930.573474 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1125/4, step_param=1300 Pressure trial 1: scale=1.0400000000000003 Pressure = 2324.272329 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1125 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 932.15393788355436 243.71380420973000 500 1 0 1 1000 3 1 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 750/1, step_param=1000 Pressure trial 1: scale=1.0050000000000001 Pressure = 7984.904659 Pressure trial 2: scale=1.0150000000000001 Pressure = -8610.52552 Pressure trial 3: scale=1.0100000000000002 Pressure = -24.49531 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 750, 750, 1 Adaptive temp step = 100 750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1008.7140793861604 73.211180766288635 500 1 0 1 750 1 0 1 1000 3 1 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 875/1, step_param=1000 Pressure trial 1: scale=1.0100000000000002 Pressure = 11064.7298 Pressure trial 2: scale=1.0200000000000002 Pressure = -5156.48296 Pressure trial 3: scale=1.0150000000000003 Pressure = 2581.071374 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 875, 875, 1 Adaptive temp step = 100 875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1018.9241014778057 48.016757941022419 500 1 0 1 750 1 0 1 875 1 0 1 1000 3 1 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 875, 875, 4 Adaptive temp step = 100 875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 875/2, step_param=1100 Pressure trial 1: scale=1.0150000000000003 Pressure = 1296.43337 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 875/3, step_param=1200 Pressure trial 1: scale=1.0150000000000003 Pressure = 1425.132822 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 875/4, step_param=1300 Pressure trial 1: scale=1.0150000000000003 Pressure = -1481.494811 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 875, 875, 4 Adaptive temp step = 100 875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1023.6385120097108 33.924600101797360 500 1 0 1 750 1 0 1 875 4 0 4 1000 3 1 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 current fit 1 1023.6385120097108 33.924600101797360 possibilities: current fit 0 1023.6385120097108 33.924600101797360 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 maise_half maise_quarter maise_eighth 1000/1 -3.584202 0.123671 977.115069 17.726655 4009.718578 0.00000001 up 7.72778496e-08 Fm-3m (225) solid solid solid 0.00000000e+00 3.07973490e-07 Both original halves agree 11100 RESOLVED 0.999696 0.998909 0.995726 1000/2 -3.590934 0.125361 990.472246 17.574635 7767.825705 -0.00000463 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.999615 0.999444 0.997641 1000/3 -3.478838 0.125924 994.921752 19.394998 -4527.712106 -0.00000053 down 5.56411605e-05 P1 (1) liquid liquid liquid 8.16192468e-05 2.96630742e-05 Both original halves agree 11300 RESOLVED 0.545523 0.563510 0.580832 1000/4 -3.592614 0.126250 997.496311 17.549246 8344.556015 -0.00000506 down 4.93445886e-08 Fm-3m (225) solid solid solid 0.00000000e+00 1.05317730e-07 Both original halves agree 11400 RESOLVED 0.999719 0.998364 0.997085 1125/1 -3.455114 0.138498 1094.265985 19.683175 -3351.983549 0.00000218 up 8.75371685e-05 P1 (1) liquid liquid liquid 9.38946365e-05 8.11797006e-05 Both original halves agree 11100 RESOLVED 0.531535 0.525124 0.551446 1125/2 -3.452375 0.144841 1144.380537 19.789822 -3694.400660 0.00000226 up 8.88394105e-05 P1 (1) liquid liquid liquid 9.19520468e-05 8.57267742e-05 Both original halves agree 11200 RESOLVED 0.505475 0.578542 0.628175 1125/3 -3.452227 0.141295 1116.361603 19.806346 -5807.339304 0.00000467 up 7.13830811e-05 P1 (1) liquid liquid liquid 8.19661865e-05 6.07999757e-05 Both original halves agree 11300 RESOLVED 0.573620 0.584986 0.598707 1125/4 -3.450088 0.142564 1126.388572 19.860066 -4083.385105 0.00000190 up 1.65515595e-04 P1 (1) liquid liquid liquid 1.28656016e-04 2.02375173e-04 Both original halves agree 11400 RESOLVED 0.548150 0.574568 0.543477 1250/1 -3.419916 0.155316 1227.139609 20.229693 -3723.168926 0.00000636 up 1.48071690e-04 P1 (1) liquid liquid liquid 1.59050685e-04 1.37092696e-04 Both original halves agree 11100 RESOLVED 0.539670 0.520186 0.586876 1500/1 -3.386855 0.187904 1484.621080 20.719611 -4615.339990 0.00000326 up 1.19916545e-04 P1 (1) liquid liquid liquid 9.06511187e-05 1.49181971e-04 Both original halves agree 11100 RESOLVED 0.518850 0.552160 0.554678 500/1 -3.668486 0.063630 502.738090 17.046196 -351.114603 0.00000029 up 4.89513217e-08 Fm-3m (225) solid solid solid 6.47357934e-08 3.31668500e-08 Both original halves agree 11100 RESOLVED 0.999992 0.999968 0.999826 750/1 -3.627721 0.092092 727.615943 17.388177 208.546419 0.00000012 up 1.10186774e-08 Fm-3m (225) solid solid solid 1.71928369e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999960 0.999827 0.999211 875/1 -3.608462 0.110276 871.280982 17.589981 149.246640 -0.00000057 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999887 0.999681 0.998060 875/2 -3.607063 0.107796 851.692148 17.587667 299.312775 0.00000011 up 8.51860466e-09 Fm-3m (225) solid solid solid 0.00000000e+00 9.86654288e-08 Both original halves agree 11200 RESOLVED 0.999888 0.999746 0.998985 875/3 -3.607872 0.108992 861.141263 17.582696 570.367026 -0.00000055 down 0.00000000e+00 Fm-3m (225) solid solid solid 7.31400049e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED 0.999926 0.999704 0.998680 875/4 -3.608469 0.111741 882.857020 17.588608 106.837479 0.00000046 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.999910 0.999487 0.997668 ====================================================================================================================================================== Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/2d90f445-1e80-43a6-9a21-9df569c8db6f/Al/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 51 Total wall time = 1:39:00 Total seconds = 5940 Total GPU hours = 1.65 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 1023.6385120097108 STD_LMP = 33.92460010179736 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.60600402 PBE_energy_eV_per_atom = -3.64332860 N_solid_PBE = 7 SEM_lammps_solid_PBE = 2.26037704e-03 eV/atom SEM_PBE_solid = 2.09729064e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.45619600 PBE_energy_eV_per_atom = -3.47546344 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.08711795e-02 eV/atom SEM_PBE_liquid = 1.12093956e-02 eV/atom DH_LMP_raw_PBE = 0.14980802 eV/atom DH_LMP_PBE = 0.14980802 eV/atom DH_PBE = 0.16786515 eV/atom STD_DH_LMP_PBE = 1.11036862e-02 eV/atom STD_DH_PBE = 1.14039107e-02 eV/atom COV_DH_PBE_LMP = 1.24901604e-04 (eV/atom)^2 Cp_solid_PBE = 7.35455556e-05 eV/atom/K Cp_liquid_PBE = 2.79265000e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.16786515 eV/atom MT_PBE = 1147.02295159 K STD_PBE = 40.93577984 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1023.6385120097108 STD_LMP = 33.92460010179736 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.60600402 R2SCAN_energy_eV_per_atom = -6.60109334 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 2.26037704e-03 eV/atom SEM_R2SCAN_solid = 2.64400664e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.45619600 R2SCAN_energy_eV_per_atom = -6.40316907 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.08711795e-02 eV/atom SEM_R2SCAN_liquid = 1.18721733e-02 eV/atom DH_LMP_raw_R2SCAN = 0.14980802 eV/atom DH_LMP_R2SCAN = 0.14980802 eV/atom DH_R2SCAN = 0.19792426 eV/atom STD_DH_LMP_R2SCAN = 1.11036862e-02 eV/atom STD_DH_R2SCAN = 1.21630288e-02 eV/atom COV_DH_R2SCAN_LMP = 1.32969406e-04 (eV/atom)^2 Cp_solid_R2SCAN = 7.35455556e-05 eV/atom/K Cp_liquid_R2SCAN = 2.79265000e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 171.43 K DH_raw_R2SCAN = 0.19792426 eV/atom MT_R2SCAN = 1352.41692364 K STD_R2SCAN = 50.59231963 K === DFT corrections end ===