======================================================================================================= 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: 12.507271319999999 -5.3348999999999996E-004 7.5675599999999992E-003 5.4959399999999995E-003 8.3342085600000004 -8.3457997800000001 -4.4407800000000001E-003 8.3459579200000000 8.3356996599999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.507 11.795 11.796 90.005 89.999 90.000 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 7.9953461573805951E-002 3.8852052248037955E-005 -3.3686574614811315E-005 -5.0288844102689230E-006 5.9915113308691682E-002 5.9987715239579388E-002 4.7629666009388645E-005 -5.9988826650330181E-002 5.9904377996610907E-002 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/08c7c4f8-e1e3-4572-a270-5544733bc2a5/BaHfO3/Dir_lammps ['Ba', 'Hf', 'O'] elements: ['Ba', 'Hf', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 8372.47699 Pressure trial 2: scale=1.01 Pressure = -27995.4786 Pressure trial 3: scale=1.0050000000000001 Pressure = -10125.16319 Pressure trial 4: scale=1.0000000000000002 Pressure = 8372.48641 Pressure trial 5: scale=1.0025000000000002 Pressure = -881.555138 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=1.0025000000000002 Pressure = 15417.4266 Pressure trial 2: scale=1.0125000000000002 Pressure = -21021.7538 Pressure trial 3: scale=1.0075000000000003 Pressure = -3702.989049 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=1.0075000000000003 Pressure = 19645.1745 Pressure trial 2: scale=1.0175000000000003 Pressure = -16546.1646 Pressure trial 3: scale=1.0125000000000004 Pressure = 1599.536792 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=1.0125000000000004 Pressure = 25549.7999 Pressure trial 2: scale=1.0225000000000004 Pressure = -1237.028497 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 6627.0305213415022 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=1.0225000000000004 Pressure = 88618.2131 Pressure trial 2: scale=1.0325000000000004 Pressure = 57183.27384 Pressure trial 3: scale=1.0425000000000004 Pressure = 41395.56984 Pressure trial 4: scale=1.0525000000000004 Pressure = 25691.7676 Pressure trial 5: scale=1.0625000000000004 Pressure = 18481.94132 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 9754.0349573394524 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=1.0625000000000004 Pressure = 37530.9556 Pressure trial 2: scale=1.0725000000000005 Pressure = 35560.56441 Pressure trial 3: scale=1.0825000000000005 Pressure = 18696.06222 Pressure trial 4: scale=1.0925000000000005 Pressure = 20668.899 Pressure trial 5: scale=1.1025000000000005 Pressure = 7805.29 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 14254.455307068289 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=1.1025000000000005 Pressure = -9290.96608 Pressure trial 2: scale=1.0975000000000006 Pressure = 5708.7645 Pressure trial 3: scale=1.1000000000000005 Pressure = -2935.58545 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 14424.460079345623 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=1.0625000000000004 Pressure = 16003.8014 Pressure trial 2: scale=1.0725000000000005 Pressure = 9532.3145 Pressure trial 3: scale=1.0825000000000005 Pressure = -314.93029 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0825000000000005 Pressure = 2065.47471 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0825000000000005 Pressure = 4665.42864 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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=1.1000000000000005 Pressure = -3135.13129 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=1.1000000000000005 Pressure = -2064.24582 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=1.1000000000000005 Pressure = 3984.2237 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': 5, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2477.0696425611500 356.26932630057672 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0225000000000004 Pressure = 52526.4611 Pressure trial 2: scale=1.0325000000000004 Pressure = 9666.82045 Pressure trial 3: scale=1.0425000000000004 Pressure = 15680.2111 Pressure trial 4: scale=1.0525000000000004 Pressure = 7865.38634 Pressure trial 5: scale=1.0625000000000004 Pressure = -1063.97517 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2400, 2400, 1 Adaptive temp step = 100 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2608.7537560672481 244.08429620893182 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 1 3 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0625000000000004 Pressure = -5243.840638 Pressure trial 2: scale=1.0575000000000006 Pressure = -9238.107124 Pressure trial 3: scale=1.0525000000000007 Pressure = -19877.730806 Pressure trial 4: scale=1.0475000000000008 Pressure = 1088.28193 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0475000000000008 Pressure = 8066.260893 Pressure trial 2: scale=1.0575000000000008 Pressure = -8163.113 Pressure trial 3: scale=1.0525000000000009 Pressure = 10048.211332 Pressure trial 4: scale=1.0550000000000008 Pressure = -616.8003 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0550000000000008 Pressure = 9230.43072 Pressure trial 2: scale=1.0650000000000008 Pressure = -664.58842 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2718.3677384120756 106.30338361328855 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 3600 0 1 1 current fit 1 2718.3677384120756 106.30338361328855 possibilities: current fit 0 2718.3677384120756 106.30338361328855 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 -8.587057 0.129563 1006.533367 15.292452 -609.190462 -0.00000009 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.518008 0.192088 1492.275305 15.513753 2122.494912 0.00000063 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -8.451384 0.257091 1997.265405 15.684442 7874.446390 -0.00000122 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2400/1 -8.397546 0.308642 2397.746085 15.734891 20057.509285 -0.00001841 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 6.17376041e-08 Both original halves agree 11100 RESOLVED 2400/2 -8.259896 0.311314 2418.503485 17.482456 -726.642991 -0.00000328 down 6.40615914e-07 P1 (1) solid solid solid 0.00000000e+00 1.51458670e-06 Both original halves agree 11200 RESOLVED 2400/3 -8.265580 0.308737 2398.483540 17.360627 -8886.745794 -0.00000364 down 1.22184443e-07 P1 (1) solid solid solid 0.00000000e+00 3.68762981e-07 Both original halves agree 11300 RESOLVED 2400/4 -8.233116 0.310153 2409.490945 17.795129 -3106.768178 -0.00000559 down 8.83812967e-07 P1 (1) solid solid solid 0.00000000e+00 1.59449166e-06 Both original halves agree 11400 RESOLVED 2800/1 -8.133868 0.364827 2834.235220 18.530688 500.007206 0.00000599 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/2 -8.004869 0.360645 2801.745195 21.792519 8135.021451 0.00000691 up 4.74991825e-05 P1 (1) liquid liquid liquid 4.02605303e-05 5.47378346e-05 Both original halves agree 21200 RESOLVED 2800/3 -7.966935 0.358871 2787.962650 24.297197 -2825.292183 0.00000366 up 4.48984509e-05 P1 (1) liquid liquid liquid 4.36893116e-05 4.44304566e-05 Both original halves agree 41300 RESOLVED 2800/4 -7.973994 0.358427 2784.514125 24.256289 -154.785666 0.00000434 up 3.27845385e-05 P1 (1) liquid liquid liquid 3.31942052e-05 3.23748718e-05 Both original halves agree 41400 RESOLVED 3200/1 -7.940080 0.409708 3182.898685 21.596405 11062.396656 0.00000692 up 9.48506272e-05 P1 (1) liquid liquid liquid 6.15410607e-05 1.12756674e-04 Both original halves agree 11100 RESOLVED 3200/2 -7.933893 0.405796 3152.508945 21.743138 14443.468125 0.00000430 up 4.31734093e-05 P1 (1) liquid liquid liquid 4.33351190e-05 3.19688635e-05 Both original halves agree 11200 RESOLVED 3200/3 -7.946476 0.416674 3237.018855 21.686473 15040.218065 0.00000361 up 6.61400577e-05 P1 (1) liquid liquid liquid 7.25067441e-05 5.97733712e-05 Both original halves agree 11300 RESOLVED 3200/4 -7.929558 0.408514 3173.626300 21.772816 12664.722540 0.00000646 up 4.25458398e-05 P1 (1) liquid liquid liquid 6.03780004e-05 2.47136793e-05 Both original halves agree 11400 RESOLVED 3600/1 -7.826539 0.460810 3579.897440 24.612858 6204.315113 0.00000464 up 5.06090558e-05 P1 (1) liquid liquid liquid 3.53793672e-05 6.58387445e-05 Both original halves agree 21100 RESOLVED 500/1 -8.652031 0.064646 502.218972 15.056515 1221.885214 -0.00000025 down 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 5.03163102e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/08c7c4f8-e1e3-4572-a270-5544733bc2a5/BaHfO3/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 66 Total wall time = 3:39:36 Total seconds = 13176 Total GPU hours = 3.66 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2718.3677384120756 STD_LMP = 106.30338361328855 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.26805392 PBE_energy_eV_per_atom = -8.82317172 N_solid_PBE = 5 SEM_lammps_solid_PBE = 4.01401101e-02 eV/atom SEM_PBE_solid = 4.06517968e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.97713944 PBE_energy_eV_per_atom = -8.52803304 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 4.54108931e-03 eV/atom SEM_PBE_liquid = 3.51952245e-03 eV/atom DH_LMP_raw_PBE = 0.29091447 eV/atom DH_LMP_PBE = 0.29091447 eV/atom DH_PBE = 0.29513869 eV/atom STD_DH_LMP_PBE = 4.03961623e-02 eV/atom STD_DH_PBE = 4.08038677e-02 eV/atom COV_DH_PBE_LMP = 1.64752006e-03 (eV/atom)^2 Cp_solid_PBE = 3.85725781e-04 eV/atom/K Cp_liquid_PBE = 3.85725781e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.29513869 eV/atom MT_PBE = 2757.83970224 K STD_PBE = 108.51461029 K === R2SCAN correction === N rows with R2SCAN energy = 5 MT_LMP = 2718.3677384120756 STD_LMP = 106.30338361328855 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.26805392 R2SCAN_energy_eV_per_atom = -21.64056198 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 4.01401101e-02 eV/atom SEM_R2SCAN_solid = 4.83737274e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A Cp_solid_R2SCAN = 3.85725781e-04 eV/atom/K Cp_liquid_R2SCAN = 3.85725781e-04 eV/atom/K MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===