======================================================================================================= 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 -10.606192020000000 7.8635246599999995 8.1720159300000006 0.0000000000000000 7.8635276899999997 -8.1720159300000006 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.606 11.341 11.341 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.3584706005000352E-002 6.3584706005000352E-002 0.0000000000000000 6.1184425068886217E-002 -6.1184401493105049E-002 -9.4284546057087124E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/d6985378-1b2c-4df4-838a-d827a87c1c34/ScB2/Dir_lammps ['Sc', 'B'] elements: ['Sc', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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 = 1182.28906 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=1.0 Pressure = 24346.0613 Pressure trial 2: scale=1.01 Pressure = -25109.6951 Pressure trial 3: scale=1.0050000000000001 Pressure = -1129.251023 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=1.0050000000000001 Pressure = 35084.5275 Pressure trial 2: scale=1.0150000000000001 Pressure = -10711.314767 Pressure trial 3: scale=1.0100000000000002 Pressure = 14598.38251 Pressure trial 4: scale=1.0125000000000002 Pressure = 2038.631455 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=1.0125000000000002 Pressure = 100937.3911 Pressure trial 2: scale=1.0225000000000002 Pressure = 66462.3773 Pressure trial 3: scale=1.0325000000000002 Pressure = 25946.2567 Pressure trial 4: scale=1.0425000000000002 Pressure = 3340.10709 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 6618.2029285482258 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=1.0425000000000002 Pressure = 35854.1293 Pressure trial 2: scale=1.0525000000000002 Pressure = -1148.802417 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 9712.5468625165868 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=1.0525000000000002 Pressure = 31848.9725 Pressure trial 2: scale=1.0625000000000002 Pressure = 14011.8182 Pressure trial 3: scale=1.0725000000000002 Pressure = 1198.63705 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, '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: 2891.4451080000003 14287.594410787826 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0525000000000002 Pressure = 24587.9272 Pressure trial 2: scale=1.0625000000000002 Pressure = -1360.37949 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2889.2136659999996 14384.886147480140 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0525000000000002 Pressure = 3347.368145 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0525000000000002 Pressure = -2575.79285 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0525000000000002 Pressure = 4090.11578 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0625000000000002 Pressure = -3062.114027 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0625000000000002 Pressure = 38.842823 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0625000000000002 Pressure = 2736.81543 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2997.5334945400477 106.57230886572778 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.5334945400477 106.57230886572778 possibilities: current fit 0 2997.5334945400477 106.57230886572778 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 -7.275594 0.128292 996.197697 10.372844 -361.552955 0.00000026 up 0.00000000e+00 P6/mmm (191) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999934 0.999705 0.999192 1500/1 -7.208731 0.194539 1510.617405 10.484386 6030.116010 -0.00000121 down 0.00000000e+00 P6/mmm (191) solid solid solid 0.00000000e+00 1.98076179e-09 Both original halves agree 11100 RESOLVED 0.999838 0.999675 0.998826 2000/1 -7.057427 0.257148 1996.777315 10.832182 -1706.003621 -0.00001413 down 1.26678303e-07 P1 (1) solid solid solid 0.00000000e+00 2.58912983e-07 Both original halves agree 21100 RESOLVED 0.996038 0.996442 0.995373 2800/1 -6.933320 0.362242 2812.845865 10.980478 21029.932500 -0.00000893 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 41100 RESOLVED 0.935180 0.989961 0.995118 2800/2 -6.959640 0.365449 2837.747640 11.046500 10463.558640 -0.00002310 down 0.00000000e+00 P1 (1) solid solid solid 3.53004295e-09 0.00000000e+00 Both original halves agree 21200 RESOLVED 0.958251 0.995747 0.996345 2800/3 -6.983212 0.360363 2798.253505 10.969904 12516.781895 -0.00001207 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 41300 RESOLVED 0.950270 0.998518 0.998672 2800/4 -6.888063 0.362317 2813.426525 11.329396 -10084.475438 -0.00000984 down 7.83948769e-09 P1 (1) solid solid solid 0.00000000e+00 1.68022444e-08 Both original halves agree 41400 RESOLVED 0.888891 0.938709 0.983667 3200/1 -6.261649 0.409735 3181.630860 13.710642 -2844.469140 0.00001660 up 9.96328134e-05 P1 (1) liquid liquid liquid 8.88724429e-05 1.10393184e-04 Both original halves agree 21100 RESOLVED 0.644828 0.631845 0.655039 3200/2 -6.254346 0.408068 3168.689435 13.734046 -2278.015715 0.00001713 up 1.16736917e-04 P1 (1) liquid liquid liquid 9.97000834e-05 1.33773750e-04 Both original halves agree 21200 RESOLVED 0.631222 0.635647 0.646648 3200/3 -6.300038 0.407851 3166.998445 12.919890 24541.739620 0.00003311 up 9.95769850e-05 P1 (1) liquid liquid liquid 8.90126314e-05 1.10141339e-04 Both original halves agree 11300 RESOLVED 0.650596 0.647851 0.665604 3200/4 -6.256458 0.412327 3201.760690 13.687848 -4868.951305 0.00001788 up 1.06588234e-04 P1 (1) liquid liquid liquid 7.16660709e-05 1.41510398e-04 Both original halves agree 21400 RESOLVED 0.642125 0.632448 0.638899 3600/1 -6.201976 0.459400 3567.286015 13.489975 16116.574108 0.00001249 up 1.15285815e-04 P1 (1) liquid liquid liquid 7.52017097e-05 1.55369920e-04 Both original halves agree 11100 RESOLVED 0.640313 0.643879 0.648176 500/1 -7.344500 0.064658 502.075680 10.220586 -988.498537 -0.00000019 down 0.00000000e+00 P6/mmm (191) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999944 0.999961 0.999842 ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/d6985378-1b2c-4df4-838a-d827a87c1c34/ScB2/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 38 Total wall time = 2:43:23 Total seconds = 9803 Total GPU hours = 2.72 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2997.5334945400477 STD_LMP = 106.57230886572778 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.95298630 PBE_energy_eV_per_atom = -6.95512901 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.68411624e-02 eV/atom SEM_PBE_solid = 1.67108030e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.25302204 PBE_energy_eV_per_atom = -6.28669284 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.31143468e-02 eV/atom SEM_PBE_liquid = 9.24872721e-03 eV/atom DH_LMP_raw_PBE = 0.69996426 eV/atom DH_LMP_PBE = 0.69996426 eV/atom DH_PBE = 0.66843617 eV/atom STD_DH_LMP_PBE = 2.13450425e-02 eV/atom STD_DH_PBE = 1.90994736e-02 eV/atom COV_DH_PBE_LMP = 4.01435557e-04 (eV/atom)^2 DH_raw_PBE = 0.66843617 eV/atom MT_PBE = 2862.51732423 K STD_PBE = 102.98773492 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2997.5334945400477 STD_LMP = 106.57230886572778 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.95298630 R2SCAN_energy_eV_per_atom = -9.13383388 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.68411624e-02 eV/atom SEM_R2SCAN_solid = 1.75727967e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.25302204 R2SCAN_energy_eV_per_atom = -8.43324093 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.31143468e-02 eV/atom SEM_R2SCAN_liquid = 9.36147266e-03 eV/atom DH_LMP_raw_R2SCAN = 0.69996426 eV/atom DH_LMP_R2SCAN = 0.69996426 eV/atom DH_R2SCAN = 0.70059296 eV/atom STD_DH_LMP_R2SCAN = 2.13450425e-02 eV/atom STD_DH_R2SCAN = 1.99108100e-02 eV/atom COV_DH_R2SCAN_LMP = 4.15625301e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.70059296 eV/atom MT_R2SCAN = 3000.22583384 K STD_R2SCAN = 108.44747784 K === DFT corrections end ===