======================================================================================================= 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: 6.8854963276949999 6.8854963276949999 0.0000000000000000 9.1806617702590003 -9.1806617702590003 0.0000000000000000 2.2951654425650001 -2.2951654425650001 -9.1806617702590003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.738 12.983 9.738 70.529 90.000 90.000 In UNIT-cell, number of atoms: 8 8 16 total: 32 Inverse Matrix is: 7.2616406458440558E-002 5.4462304843836351E-002 0.0000000000000000 7.2616406458440558E-002 -5.4462304843836351E-002 0.0000000000000000 0.0000000000000000 2.7231152421921142E-002 -0.10892460968767270 In SUPER-cell, number of atoms: 24 24 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/7ed7788f-d6f8-4f03-abbd-26f04fd1612a/Zr8Ta8C16/Dir_lammps ['Zr', 'Ta', 'C'] elements: ['Zr', 'Ta', 'C'] counts: [24, 24, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -11098.78173 Pressure trial 2: scale=0.995 Pressure = 20370.669 Pressure trial 3: scale=0.9974999999999999 Pressure = 4261.043071 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 = 30121.7138 Pressure trial 2: scale=1.0074999999999998 Pressure = -35759.9299 Pressure trial 3: scale=1.0025 Pressure = -4139.682431 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=1.0025 Pressure = 20052.88792 Pressure trial 2: scale=1.0125 Pressure = -39487.0414 Pressure trial 3: scale=1.0075 Pressure = -701.755502 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 = 80453.6616 Pressure trial 2: scale=1.0175 Pressure = 35507.3424 Pressure trial 3: scale=1.0275 Pressure = -25365.86963 Pressure trial 4: scale=1.0225000000000002 Pressure = -6124.30714 Pressure trial 5: scale=1.0175000000000003 Pressure = 8651.84429 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 6630.6399410254917 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=1.0175000000000003 Pressure = 108284.5604 Pressure trial 2: scale=1.0275000000000003 Pressure = 55221.99008 Pressure trial 3: scale=1.0375000000000003 Pressure = 24551.85673 Pressure trial 4: scale=1.0475000000000003 Pressure = -14095.68923 Pressure trial 5: scale=1.0425000000000004 Pressure = 3370.34516 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 9754.8747285353111 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=1.0425000000000004 Pressure = 35433.5568 Pressure trial 2: scale=1.0525000000000004 Pressure = -5870.382267 Pressure trial 3: scale=1.0475000000000005 Pressure = 7746.08784 Pressure trial 4: scale=1.0500000000000005 Pressure = 9013.36323 Pressure trial 5: scale=1.0525000000000004 Pressure = -1912.53423 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 12721.452554402069 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=1.0525000000000004 Pressure = 23003.6718 Pressure trial 2: scale=1.0625000000000004 Pressure = -7070.30755 Pressure trial 3: scale=1.0575000000000006 Pressure = 16961.14529 Pressure trial 4: scale=1.0600000000000005 Pressure = 283.585689 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 17736.802880183121 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=1.0600000000000005 Pressure = -10792.24069 Pressure trial 2: scale=1.0550000000000006 Pressure = 3409.85277 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 17740.341268458760 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=1.0525000000000004 Pressure = -5138.74118 Pressure trial 2: scale=1.0475000000000005 Pressure = 6767.31222 Pressure trial 3: scale=1.0500000000000005 Pressure = 16824.02021 Pressure trial 4: scale=1.0525000000000004 Pressure = -3216.364101 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=1.0525000000000004 Pressure = -1117.76797 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 = -7623.383401 Pressure trial 2: scale=1.0475000000000005 Pressure = 22564.15817 Pressure trial 3: scale=1.0500000000000005 Pressure = 5797.79922 Pressure trial 4: scale=1.0525000000000004 Pressure = 6401.92191 Pressure trial 5: scale=1.0550000000000004 Pressure = -24284.34953 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=1.0550000000000006 Pressure = 2141.61155 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=1.0550000000000006 Pressure = 2201.0371 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=1.0550000000000006 Pressure = 27351.5341 Pressure trial 2: scale=1.0650000000000006 Pressure = -17065.002429 Pressure trial 3: scale=1.0600000000000007 Pressure = 1327.30992 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: 3797.3153937005318 105.48902577323932 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 3797.3153937005318 105.48902577323932 possibilities: current fit 0 3797.3153937005318 105.48902577323932 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 -10.325459 0.128014 995.544965 12.385418 -1585.000763 0.00000057 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.258496 0.195007 1516.539110 12.554644 -5434.120118 0.00000045 up 1.26202094e-09 P1 (1) solid solid solid 0.00000000e+00 5.85659615e-09 Both original halves agree 11100 RESOLVED 2000/1 -10.144413 0.257509 2002.606425 12.655506 23311.899330 -0.00002083 down 8.42425455e-08 P1 (1) solid solid solid 1.11300521e-07 3.71223283e-08 Both original halves agree 11100 RESOLVED 2800/1 -10.003391 0.363081 2823.622310 13.080335 1565.785750 -0.00004466 down 7.83331330e-08 P1 (1) solid solid solid 1.67121731e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.830145 0.469472 3651.007580 13.584980 -17497.393255 -0.00004509 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -9.722424 0.471072 3663.453330 14.032067 -37673.490340 -0.00004479 down 3.88440931e-07 P1 (1) solid solid solid 0.00000000e+00 5.87367179e-07 Both original halves agree 11200 RESOLVED 3600/3 -9.761104 0.471523 3666.956500 13.906129 -34805.450300 -0.00004753 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -9.713837 0.472348 3673.377990 13.889453 -15221.806509 -0.00003752 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 4000/1 -9.099221 0.504568 3923.946755 15.025769 26944.328965 0.00004508 up 4.68369483e-05 P1 (1) liquid liquid liquid 4.36951820e-05 4.99787145e-05 Both original halves agree 11100 RESOLVED 4000/2 -9.070592 0.498458 3876.425580 15.174998 26731.610329 0.00004625 up 7.05633498e-05 P1 (1) liquid liquid liquid 5.05275077e-05 7.34521601e-05 Both original halves agree 11200 RESOLVED 4000/3 -9.030272 0.505264 3929.357270 15.444249 10556.932575 0.00003111 up 7.36761157e-05 P1 (1) liquid liquid liquid 9.01337715e-05 5.62803597e-05 Both original halves agree 11300 RESOLVED 4000/4 -9.035148 0.501744 3901.982965 15.356786 17802.248102 0.00003545 up 6.31208433e-05 P1 (1) liquid liquid liquid 4.61331129e-05 7.25639048e-05 Both original halves agree 11400 RESOLVED 4400/1 -8.952587 0.557704 4337.173285 15.880273 6724.086190 0.00001932 up 1.28110771e-04 P1 (1) liquid liquid liquid 8.73644535e-05 1.68857088e-04 Both original halves agree 11100 RESOLVED 500/1 -10.392960 0.064540 501.918159 12.231363 1111.759539 0.00000021 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 7.12516457e-09 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/7ed7788f-d6f8-4f03-abbd-26f04fd1612a/Zr8Ta8C16/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 59 Total wall time = 2:15:49 Total seconds = 8149 Total GPU hours = 2.26 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.315393700532 STD_LMP = 105.48902577323932 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.79687982 PBE_energy_eV_per_atom = -9.85669187 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.45575974e-02 eV/atom SEM_PBE_solid = 3.36650672e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.03760352 PBE_energy_eV_per_atom = -9.14694952 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.04835766e-02 eV/atom SEM_PBE_liquid = 2.13317432e-02 eV/atom DH_LMP_raw_PBE = 0.75927630 eV/atom DH_LMP_PBE = 0.75927630 eV/atom DH_PBE = 0.70974234 eV/atom STD_DH_LMP_PBE = 4.01721850e-02 eV/atom STD_DH_PBE = 3.98544856e-02 eV/atom COV_DH_PBE_LMP = 1.58498812e-03 (eV/atom)^2 DH_raw_PBE = 0.70974234 eV/atom MT_PBE = 3549.58467498 K STD_PBE = 102.98889752 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.315393700532 STD_LMP = 105.48902577323932 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.79687982 R2SCAN_energy_eV_per_atom = -23.05727827 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 3.45575974e-02 eV/atom SEM_R2SCAN_solid = 3.64418469e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.03760352 R2SCAN_energy_eV_per_atom = -22.28914300 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.04835766e-02 eV/atom SEM_R2SCAN_liquid = 2.30789792e-02 eV/atom DH_LMP_raw_R2SCAN = 0.75927630 eV/atom DH_LMP_R2SCAN = 0.75927630 eV/atom DH_R2SCAN = 0.76813527 eV/atom STD_DH_LMP_R2SCAN = 4.01721850e-02 eV/atom STD_DH_R2SCAN = 4.31352233e-02 eV/atom COV_DH_R2SCAN_LMP = 1.71750482e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.76813527 eV/atom MT_R2SCAN = 3841.62113250 K STD_R2SCAN = 110.99835201 K === DFT corrections end ===