======================================================================================================= 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: 10.768238320002000 -2.6920595800010001 2.6920595800010001 -2.6920595800010001 -10.768238320003000 2.6920595800000000 2.6920595800010001 -5.3841191600009992 -8.0761787400019998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.421 11.421 10.073 75.406 79.107 86.815 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: 8.1257488365079039E-002 -2.9020531558960182E-002 1.7412318935378701E-002 -1.1608212623585797E-002 -7.5453382053286139E-002 -2.9020531558951564E-002 3.4824637870753086E-002 4.0628744182533046E-002 -9.8669807300453438E-002 In SUPER-cell, number of atoms: 8 24 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/711750b1-5e91-43b3-b947-29a86444b559/K4Li12Cl16/Dir_lammps ['K', 'Li', 'Cl'] elements: ['K', 'Li', 'Cl'] counts: [8, 24, 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 = 37381.8145 Pressure trial 2: scale=1.01 Pressure = 28482.3704 Pressure trial 3: scale=1.02 Pressure = 24881.1276 Pressure trial 4: scale=1.03 Pressure = 19814.7783 Pressure trial 5: scale=1.04 Pressure = 13616.18569 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 = 27208.0494 Pressure trial 2: scale=1.05 Pressure = 22502.7529 Pressure trial 3: scale=1.06 Pressure = 17008.67195 Pressure trial 4: scale=1.07 Pressure = 14553.843998 Pressure trial 5: scale=1.08 Pressure = 11610.65692 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 3503.0653862800668 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 = 22349.3976 Pressure trial 2: scale=1.05 Pressure = 16305.99816 Pressure trial 3: scale=1.06 Pressure = 11801.73394 Pressure trial 4: scale=1.07 Pressure = 9422.15574 Pressure trial 5: scale=1.08 Pressure = 6731.09599 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 2, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 511.99808600000000 3504.6762612391922 500 1 0 1 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 625/1, step_param=1000 Pressure trial 1: scale=1.08 Pressure = 4441.636356 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 625 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': 3, 'solid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 504.45336472499997 2171.3763634530492 500 1 0 1 625 0 1 1 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 500/2, step_param=1100 Pressure trial 1: scale=1.04 Pressure = 13248.01036 Pressure trial 2: scale=1.05 Pressure = 10175.76625 Pressure trial 3: scale=1.06 Pressure = 6877.11112 Pressure trial 4: scale=1.07 Pressure = 4835.35747 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 500/3, step_param=1200 Pressure trial 1: scale=1.07 Pressure = 5847.798445 Pressure trial 2: scale=1.08 Pressure = 856.805599 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 500/4, step_param=1300 Pressure trial 1: scale=1.08 Pressure = 1771.182292 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 625, 625, 4 Adaptive temp step = 100 625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 625/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 4890.33815 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 625/3, step_param=1200 Pressure trial 1: scale=1.08 Pressure = 6144.56244 Pressure trial 2: scale=1.09 Pressure = 4807.452 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 625/3 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 9 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 622.44031886599998 2185.9633794763463 500 4 0 4 625 1.5 1.5 3 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 625/4, step_param=1300 Pressure trial 1: scale=1.09 Pressure = 2455.13757 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 625/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'liquid': 3, 'solid': 5, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 627.40032286750011 2078.5993950999118 500 4 0 4 625 2 2 4 750 0 1 1 1000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 750/2, step_param=1100 Pressure trial 1: scale=1.08 Pressure = 7424.67472 Pressure trial 2: scale=1.09 Pressure = 3329.456626 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 750/3, step_param=1200 Pressure trial 1: scale=1.09 Pressure = 5111.85315 Pressure trial 2: scale=1.1 Pressure = 2557.31723 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 750/4, step_param=1300 Pressure trial 1: scale=1.1 Pressure = 3781.778605 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 750, 750, 4 Adaptive temp step = 100 750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 6, 'solid': 5, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories === running MPFit === Melting temperature and std error: 625.11350682536204 40.610949140217443 500 4 0 4 625 2 2 4 750 0 4 4 1000 0 1 1 current fit 1 625.11350682536204 40.610949140217443 possibilities: current fit 0 625.11350682536204 40.610949140217443 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 -3.409487 0.124075 967.442585 29.914974 3234.455999 0.00000286 up 6.85922955e-05 P1 (1) liquid liquid liquid 8.45871962e-05 4.32447355e-05 Both original halves agree 11100 RESOLVED 500/1 -3.502918 0.064389 502.059000 28.303987 -289.728173 0.00000008 up 7.03687760e-07 P1 (1) solid solid solid 0.00000000e+00 2.02040304e-06 Both original halves agree 31100 RESOLVED 500/2 -3.508811 0.064032 499.272732 27.260780 794.347046 -0.00000038 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.02531103e-06 Both original halves agree 31200 RESOLVED 500/3 -3.509104 0.063860 497.932761 27.966169 430.884339 0.00000037 up 8.41206163e-07 P1 (1) solid solid solid 0.00000000e+00 4.20222756e-07 Both original halves agree 11300 RESOLVED 500/4 -3.511167 0.064432 502.394293 27.791701 81.717142 -0.00000010 down 1.35541700e-06 P1 (1) solid solid solid 8.90628474e-07 1.82020553e-06 Both original halves agree 41400 RESOLVED 625/1 -3.478399 0.079291 618.248567 29.150450 -1178.113408 0.00000167 up 2.60722663e-05 P1 (1) liquid liquid liquid 2.74007151e-05 2.36208537e-05 Both original halves agree 11100 RESOLVED 625/2 -3.479240 0.079544 620.222649 29.063505 218.088976 0.00000198 up 1.49599006e-06 P1 (1) solid solid solid 9.89750090e-07 2.00223004e-06 Both original halves agree 11200 RESOLVED 625/3 -3.480286 0.081118 632.495721 28.399765 407.407731 -0.00000002 down 1.74165912e-05 P1 (1) unresolved liquid unresolved 1.83364423e-05 1.26462626e-05 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000 625/4 -3.477898 0.080110 624.638640 29.539355 -463.582741 0.00000002 up 1.51177211e-05 P1 (1) unresolved unresolved unresolved 1.58061252e-05 1.44191216e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 750/1 -3.451939 0.095616 745.544678 29.795345 953.525035 0.00000162 up 3.78184589e-05 P1 (1) liquid liquid liquid 4.69176209e-05 2.87192968e-05 Both original halves agree 11100 RESOLVED 750/2 -3.443033 0.094856 739.614258 31.389116 -288.613265 0.00000122 up 3.44943666e-05 P1 (1) liquid liquid liquid 4.75393119e-05 2.14494213e-05 Both original halves agree 21200 RESOLVED 750/3 -3.453887 0.095511 744.723915 29.686217 -155.620245 0.00000081 up 3.19736275e-05 P1 (1) liquid liquid liquid 1.93444603e-05 2.77349410e-05 Both original halves agree 11300 RESOLVED 750/4 -3.441356 0.095274 742.873473 31.312510 -1266.546693 0.00000124 up 3.32220308e-05 P1 (1) liquid liquid liquid 4.07286104e-05 2.57154511e-05 Both original halves agree 21400 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'liquid': 6, 'solid': 5, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/711750b1-5e91-43b3-b947-29a86444b559/K4Li12Cl16/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 2:48:22 Total seconds = 10102 Total GPU hours = 2.81 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 625.113506825362 STD_LMP = 40.61094914021744 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.50319042 PBE_energy_eV_per_atom = -3.50386174 N_solid_PBE = 5 SEM_lammps_solid_PBE = 6.62774186e-03 eV/atom SEM_PBE_solid = 6.91793862e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.47293552 PBE_energy_eV_per_atom = -3.47151204 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.32784081e-03 eV/atom SEM_PBE_liquid = 1.51414566e-03 eV/atom DH_LMP_raw_PBE = 0.03025490 eV/atom DH_LMP_PBE = 0.03025490 eV/atom DH_PBE = 0.03234970 eV/atom STD_DH_LMP_PBE = 7.02465693e-03 eV/atom STD_DH_PBE = 7.08170261e-03 eV/atom COV_DH_PBE_LMP = 4.92531542e-05 (eV/atom)^2 Cp_solid_PBE = 2.64276875e-04 eV/atom/K Cp_liquid_PBE = 2.64276875e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.03234970 eV/atom MT_PBE = 668.39541573 K STD_PBE = 49.13897621 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 625.113506825362 STD_LMP = 40.61094914021744 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.50319042 R2SCAN_energy_eV_per_atom = -6.62388529 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 6.62774186e-03 eV/atom SEM_R2SCAN_solid = 7.99004760e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.47293552 R2SCAN_energy_eV_per_atom = -6.58761133 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.32784081e-03 eV/atom SEM_R2SCAN_liquid = 1.90991215e-03 eV/atom DH_LMP_raw_R2SCAN = 0.03025490 eV/atom DH_LMP_R2SCAN = 0.03025490 eV/atom DH_R2SCAN = 0.03627397 eV/atom STD_DH_LMP_R2SCAN = 7.02465693e-03 eV/atom STD_DH_R2SCAN = 8.21514608e-03 eV/atom COV_DH_R2SCAN_LMP = 5.68905524e-05 (eV/atom)^2 Cp_solid_R2SCAN = 2.64276875e-04 eV/atom/K Cp_liquid_R2SCAN = 2.64276875e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.03627397 eV/atom MT_R2SCAN = 749.47681769 K STD_R2SCAN = 56.80165707 K === DFT corrections end ===