======================================================================================================= 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: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -3.9999999970063982E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002 5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002 -6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/87c917c7-15f7-46af-bff3-538b13cb2b01/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 24852.2901 Pressure trial 2: scale=1.01 Pressure = 17596.5048 Pressure trial 3: scale=1.02 Pressure = 11194.28828 Pressure trial 4: scale=1.03 Pressure = 5656.91278 Pressure trial 5: scale=1.04 Pressure = 720.100558 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=1.04 Pressure = 21613.3867 Pressure trial 2: scale=1.05 Pressure = 15743.80486 Pressure trial 3: scale=1.06 Pressure = 12265.006999 Pressure trial 4: scale=1.07 Pressure = 9944.80127 Pressure trial 5: scale=1.08 Pressure = 6875.89228 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3508.2121769339901 500 1 0 1 1000 0 1 1 === Find next job to run === 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=1.04 Pressure = 11318.7525 Pressure trial 2: scale=1.05 Pressure = 7545.246128 Pressure trial 3: scale=1.06 Pressure = 4190.34589 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 Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 762.45089599999994 3485.7389289925318 500 1 0 1 750 1 0 1 1000 0 1 1 === Find next job to run === 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=1.06 Pressure = 10632.42022 Pressure trial 2: scale=1.07 Pressure = 6857.86388 Pressure trial 3: scale=1.08 Pressure = 5535.44371 Pressure trial 4: scale=1.09 Pressure = 3148.440964 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 Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'liquid': 1, 'solid': 3} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 884.63501600000006 2784.0373920148372 500 1 0 1 750 1 0 1 875 1 0 1 1000 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 1000.0000000000000 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=1.09 Pressure = 1134.997165 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=1.09 Pressure = 2428.005334 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=1.09 Pressure = 494.208773 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 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=1.08 Pressure = 6781.93744 Pressure trial 2: scale=1.09 Pressure = 6121.297634 Pressure trial 3: scale=1.1 Pressure = 2778.85618 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/3, step_param=1200 Pressure trial 1: scale=1.1 Pressure = 2313.467922 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=1.1 Pressure = 2101.94548 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 937.19045148397197 34.423669648126953 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 current fit 1 937.19045148397197 34.423669648126953 possibilities: current fit 0 937.19045148397197 34.423669648126953 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 -3.117059 0.129091 1006.553881 33.636014 1346.403866 0.00000481 up 5.85636511e-05 P1 (1) liquid liquid liquid 5.79499265e-05 5.91773757e-05 Both original halves agree 21100 RESOLVED 1000/2 -3.122807 0.128140 999.136357 32.747866 2533.647130 0.00000190 up 5.14932393e-05 P1 (1) liquid liquid liquid 4.09530875e-05 3.22373611e-05 Both original halves agree 11200 RESOLVED 1000/3 -3.121964 0.127786 996.382436 31.716059 3870.680192 0.00000613 up 7.37611505e-05 P1 (1) liquid liquid liquid 9.46340065e-05 5.28882945e-05 Both original halves agree 11300 RESOLVED 1000/4 -3.117624 0.125774 980.692469 32.498979 3421.606579 0.00000360 up 4.66812529e-05 P1 (1) liquid liquid liquid 4.55194929e-05 4.78430130e-05 Both original halves agree 11400 RESOLVED 500/1 -3.315778 0.063123 492.189709 24.636616 1441.455256 -0.00000065 down 9.55590768e-08 P1 (1) solid solid solid 8.61543858e-08 1.04963768e-07 Both original halves agree 11100 RESOLVED 750/1 -3.273068 0.096754 754.417541 26.093394 50.961079 -0.00000172 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/1 -3.230818 0.115457 900.248439 28.227677 -3632.365970 -0.00000489 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 875/2 -3.219531 0.113333 883.686902 28.903517 -4778.856894 -0.00000500 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 875/3 -3.232172 0.113347 883.795037 28.031212 -3288.892027 -0.00000439 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 875/4 -3.222007 0.113411 884.295620 28.573840 -5021.543520 -0.00000385 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 4, 'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/87c917c7-15f7-46af-bff3-538b13cb2b01/NaCl/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 10 Total log files (incl. subruns) = 35 Total wall time = 1:44:00 Total seconds = 6240 Total GPU hours = 1.73 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 937.190451483972 STD_LMP = 34.42366964812695 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.23108811 PBE_energy_eV_per_atom = -3.23040505 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.80608480e-03 eV/atom SEM_PBE_solid = 5.85103703e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.12247162 PBE_energy_eV_per_atom = -3.11858740 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 3.30443513e-03 eV/atom SEM_PBE_liquid = 3.06942971e-03 eV/atom DH_LMP_raw_PBE = 0.10861648 eV/atom DH_LMP_PBE = 0.10861648 eV/atom DH_PBE = 0.11181765 eV/atom STD_DH_LMP_PBE = 6.68056227e-03 eV/atom STD_DH_PBE = 6.60727122e-03 eV/atom COV_DH_PBE_LMP = 4.37177128e-05 (eV/atom)^2 DH_raw_PBE = 0.11181765 eV/atom MT_PBE = 964.81149153 K STD_PBE = 36.41534118 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 937.190451483972 STD_LMP = 34.42366964812695 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.23108811 R2SCAN_energy_eV_per_atom = -6.69069476 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.80608480e-03 eV/atom SEM_R2SCAN_solid = 6.79497613e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.12247162 R2SCAN_energy_eV_per_atom = -6.56109920 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 3.30443513e-03 eV/atom SEM_R2SCAN_liquid = 3.27236261e-03 eV/atom DH_LMP_raw_R2SCAN = 0.10861648 eV/atom DH_LMP_R2SCAN = 0.10861648 eV/atom DH_R2SCAN = 0.12959556 eV/atom STD_DH_LMP_R2SCAN = 6.68056227e-03 eV/atom STD_DH_R2SCAN = 7.54188688e-03 eV/atom COV_DH_R2SCAN_LMP = 5.01933976e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.12959556 eV/atom MT_R2SCAN = 1118.20707320 K STD_R2SCAN = 41.64764636 K === DFT corrections end ===