======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -10.055845180000000 10.301289400000000 1.6378198600000000 4.9427903300000002 0.0000000000000000 15.009492609999999 10.055845180000000 10.301289400000000 -1.6378198600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.489 15.802 14.489 83.701 89.368 96.299 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: -4.7191193381009078E-002 1.0298905598584020E-002 4.7191193381009078E-002 4.8537613165202415E-002 0.0000000000000000 4.8537613165202415E-002 1.5540576911267869E-002 6.3232961543643829E-002 -1.5540576911267869E-002 In SUPER-cell, number of atoms: 96 192 total: 288 POSCAR_STRCT atoms = 288 Accepted radius = 14 with 288 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9b478c46-05f1-4fd1-88e8-2094299935ee/Hf4O8/Dir_lammps ['Hf', 'O'] elements: ['Hf', 'O'] counts: [96, 192] solid atom IDs: 1:288 liquid atom IDs: 289:576 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 8245.291051 Pressure trial 2: scale=1.01 Pressure = -38771.538 Pressure trial 3: scale=1.0050000000000001 Pressure = -15886.9076 Pressure trial 4: scale=1.0000000000000002 Pressure = 8245.718786 Pressure trial 5: scale=1.0025000000000002 Pressure = -4144.933486 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/5 attempts 1000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0025000000000002 Pressure = 21475.6092 Pressure trial 2: scale=1.0125000000000002 Pressure = -25879.3711 Pressure trial 3: scale=1.0075000000000003 Pressure = -3756.251537 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/5 attempts 1500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0075000000000003 Pressure = 40835.6996 Pressure trial 2: scale=1.0175000000000003 Pressure = 7561.742801 Pressure trial 3: scale=1.0275000000000003 Pressure = -24680.25901 Pressure trial 4: scale=1.0225000000000004 Pressure = -1947.15346 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/5 attempts 2000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0225000000000004 Pressure = 32244.1124 Pressure trial 2: scale=1.0325000000000004 Pressure = 10724.31844 Pressure trial 3: scale=1.0425000000000004 Pressure = -16646.91001 Pressure trial 4: scale=1.0375000000000005 Pressure = -3826.685655 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/5 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6623.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.3395536008666 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 resolved; 0/5 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0375000000000005 Pressure = 33111.6438 Pressure trial 2: scale=1.0475000000000005 Pressure = 8937.436137 Pressure trial 3: scale=1.0575000000000006 Pressure = -6315.79621 Pressure trial 4: scale=1.0525000000000007 Pressure = -2220.68138 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10785.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10815.819241990168 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0375000000000005 Pressure = 10407.69061 Pressure trial 2: scale=1.0475000000000005 Pressure = -8059.35981 Pressure trial 3: scale=1.0425000000000006 Pressure = 8601.69937 Pressure trial 4: scale=1.0450000000000006 Pressure = -6305.30929 Pressure trial 5: scale=1.0437500000000006 Pressure = 338.43574 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10837.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10861.623594200431 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0375000000000005 Pressure = -3577.20813 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0375000000000005 Pressure = -2383.99274 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0375000000000005 Pressure = 651.7718 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 resolved; 4/8 attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0437500000000006 Pressure = 4795.2734 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0437500000000006 Pressure = 464.24964 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0437500000000006 Pressure = -554.28151 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9593.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9605.8154818325638 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 resolved; 4/8 attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 4/4 resolved; 4/8 attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 4/4 resolved; 4/8 attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0525000000000007 Pressure = 7167.1367 Pressure trial 2: scale=1.0625000000000007 Pressure = -11420.441791 Pressure trial 3: scale=1.0575000000000008 Pressure = -12566.79903 Pressure trial 4: scale=1.0525000000000009 Pressure = -871.256622 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0525000000000009 Pressure = 5573.72287 Pressure trial 2: scale=1.0625000000000009 Pressure = -10929.36547 Pressure trial 3: scale=1.057500000000001 Pressure = -7606.015111 Pressure trial 4: scale=1.052500000000001 Pressure = 4280.80421 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.052500000000001 Pressure = 2229.249064 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 resolved; 4/8 attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 4/4 resolved; 4/8 attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.82 K Uncertainty = 112.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2319.0885745778955 112.19061561044278 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2319.0885745778955 112.19061561044278 possibilities: current fit 0 2319.0885745778955 112.19061561044278 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 -10.039105 0.128915 999.061829 12.028649 -4378.222846 0.00000023 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.962497 0.192341 1490.602110 12.046766 21214.667300 -0.00000308 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.31777329e-08 Both original halves agree 11100 RESOLVED 2000/1 -9.764469 0.256500 1987.821280 13.215989 3278.452288 0.00000019 up 1.09135990e-06 P1 (1) solid solid solid 0.00000000e+00 2.30551346e-06 Both original halves agree 21100 RESOLVED 2000/2 -9.759215 0.257855 1998.324180 13.142160 -434.218272 0.00000059 up 1.24386194e-06 P1 (1) solid solid solid 0.00000000e+00 2.35623642e-06 Both original halves agree 11200 RESOLVED 2000/3 -9.778568 0.257411 1994.880800 13.002379 281.774217 -0.00000136 down 1.06174375e-06 P1 (1) solid solid solid 9.07300029e-08 2.02278748e-06 Both original halves agree 21300 RESOLVED 2000/4 -9.769077 0.257956 1999.103935 13.184284 -218.248986 -0.00000138 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 2400/1 -9.579043 0.311734 2415.869870 15.065879 -613.391102 0.00000290 up 1.80382365e-05 P1 (1) liquid liquid liquid 2.01070564e-05 1.59694167e-05 Both original halves agree 31100 RESOLVED 2400/2 -9.628711 0.305656 2368.769830 13.845038 1894.054244 0.00000513 up 2.32210831e-06 P1 (1) solid solid solid 2.60321826e-06 2.04099835e-06 Both original halves agree 11200 RESOLVED 2400/3 -9.574975 0.306530 2375.539655 15.276789 579.548181 0.00000274 up 1.67113276e-05 P1 (1) liquid liquid liquid 1.43166924e-05 1.91059628e-05 Both original halves agree 31300 RESOLVED 2400/4 -9.575919 0.308825 2393.329070 15.529214 -2821.125560 0.00000149 up 2.07592909e-05 P1 (1) liquid liquid liquid 2.04236306e-05 2.10949511e-05 Both original halves agree 61400 RESOLVED 2800/1 -9.512319 0.361370 2800.538690 14.577730 12516.469055 0.00000515 up 3.46231454e-05 P1 (1) liquid liquid liquid 2.71654048e-05 4.20808861e-05 Both original halves agree 11100 RESOLVED 2800/2 -9.517614 0.363045 2813.523065 14.423002 19911.939785 0.00000439 up 4.28470502e-05 P1 (1) liquid liquid liquid 4.06357906e-05 4.50583098e-05 Both original halves agree 11200 RESOLVED 2800/3 -9.515259 0.364137 2821.985185 14.701827 12037.355435 0.00000342 up 2.75098822e-05 P1 (1) liquid liquid liquid 2.38143120e-05 3.12054525e-05 Both original halves agree 11300 RESOLVED 2800/4 -9.483651 0.364498 2824.780645 16.011355 1817.270914 0.00000214 up 3.70686160e-05 P1 (1) liquid liquid liquid 3.84876983e-05 3.56495336e-05 Both original halves agree 31400 RESOLVED 500/1 -10.101394 0.064775 501.994617 11.834565 2863.579024 -0.00000004 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.64 K Uncertainty = 112.69 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9b478c46-05f1-4fd1-88e8-2094299935ee/Hf4O8/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 55 Total wall time = 5:04:50 Total seconds = 18290 Total GPU hours = 5.08 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2319.635196304104 STD_LMP = 112.69120954619902 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.73444094 PBE_energy_eV_per_atom = -10.65663177 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.85524530e-02 eV/atom SEM_PBE_solid = 2.88508522e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.57390903 PBE_energy_eV_per_atom = -10.49337998 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.60059026e-03 eV/atom SEM_PBE_liquid = 2.14638428e-03 eV/atom DH_LMP_raw_PBE = 0.16053191 eV/atom DH_LMP_PBE = 0.16053191 eV/atom DH_PBE = 0.16325179 eV/atom STD_DH_LMP_PBE = 2.85972807e-02 eV/atom STD_DH_PBE = 2.89305831e-02 eV/atom COV_DH_PBE_LMP = 8.27098438e-04 (eV/atom)^2 Cp_solid_PBE = 3.56355686e-04 eV/atom/K Cp_liquid_PBE = 3.56355686e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.16325179 eV/atom MT_PBE = 2358.93659196 K STD_PBE = 115.06059502 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2319.635196304104 STD_LMP = 112.69120954619902 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.73444094 R2SCAN_energy_eV_per_atom = -23.34910831 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.85524530e-02 eV/atom SEM_R2SCAN_solid = 3.29520907e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.57390903 R2SCAN_energy_eV_per_atom = -23.14820761 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.60059026e-03 eV/atom SEM_R2SCAN_liquid = 2.04353477e-03 eV/atom DH_LMP_raw_R2SCAN = 0.16053191 eV/atom DH_LMP_R2SCAN = 0.16053191 eV/atom DH_R2SCAN = 0.20090070 eV/atom STD_DH_LMP_R2SCAN = 2.85972807e-02 eV/atom STD_DH_R2SCAN = 3.30153951e-02 eV/atom COV_DH_R2SCAN_LMP = 9.42374661e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.56355686e-04 eV/atom/K Cp_liquid_R2SCAN = 3.56355686e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.20090070 eV/atom MT_R2SCAN = 2902.95136632 K STD_R2SCAN = 149.74365241 K === DFT corrections end ===