======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 13.916855959999999 12.530714070000000 5.4259596600000002 0.0000000000000000 -4.6990206800000003 13.564899150000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.917 13.655 14.356 85.693 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.9394700289626590E-002 -2.7757880115850633E-002 -0.0000000000000000 2.4039038413592433E-002 6.4104062823250471E-002 7.1855310055246133E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 92 184 total: 276 POSCAR_STRCT atoms = 276 Accepted radius = 14 with 276 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ea63ddff-dc4d-4345-a47d-7b8f684e0ca4/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [92, 184] solid atom IDs: 1:276 liquid atom IDs: 277:552 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Pressure trial 1: scale=1.0 Pressure = 1408.64131 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 1 trajectories Wrote phase_pred.csv: {'solid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 500.00000000000000 0.0000000000000000 500 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 1300.0 K 1300, 1300, 1 Adaptive temp step = 100 1300 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1300/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 45959.9475 Pressure trial 2: scale=1.01 Pressure = -17987.72725 Pressure trial 3: scale=1.0050000000000001 Pressure = 12365.38008 Pressure trial 4: scale=1.0075 Pressure = -3106.625609 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1300 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 2 trajectories Wrote phase_pred.csv: {'solid': 2} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1300 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1322.48 K Uncertainty = 4095.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1322.4819243999998 4113.9867642611543 500 1 0 1 1300 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2100.0 K 2100, 2100, 1 Adaptive temp step = 100 2100 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2100/1, step_param=1000 Pressure trial 1: scale=1.0075 Pressure = 150891.277 Pressure trial 2: scale=1.0175 Pressure = 99636.8061 Pressure trial 3: scale=1.0275 Pressure = 40276.3468 Pressure trial 4: scale=1.0375 Pressure = -2053.40182 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2100 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 3 trajectories Wrote phase_pred.csv: {'solid': 3} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1300 | 1 | 0 | 1 2100 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2133.99 K Uncertainty = 7291.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2133.9921736000001 7266.6118487340746 500 1 0 1 1300 1 0 1 2100 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2900.0 K 2900, 2900, 1 Adaptive temp step = 100 2900 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2900/1, step_param=1000 Pressure trial 1: scale=1.0375 Pressure = 53418.66234 Pressure trial 2: scale=1.0475 Pressure = 12276.67564 Pressure trial 3: scale=1.0575 Pressure = -23735.75626 Pressure trial 4: scale=1.0525000000000002 Pressure = -1438.34043 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2900 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 1300 | 1 | 0 | 1 21 | 1 | 0 | 1 2900 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2966.53 K Uncertainty = 10398.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2966.5299795999999 10367.908713713781 500 1 0 1 1300 1 0 1 2100 1 0 1 2900 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3700.0 K 3700, 3700, 1 Adaptive temp step = 100 3700 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 3700/1, step_param=1000 Pressure trial 1: scale=1.0525000000000002 Pressure = 32009.0288 Pressure trial 2: scale=1.0625000000000002 Pressure = -2745.08332 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3700 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 1300 | 1 | 0 | 1 2100 | 1 | 0 | 1 2900 | 1 | 0 | 1 3700 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2999.18 K Uncertainty = 14622.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2999.1781680000004 14645.801076458823 500 1 0 1 1300 1 0 1 2100 1 0 1 2900 1 0 1 3700 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3300.0000000000000 K 3300, 3300, 1 Adaptive temp step = 100 3300 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 3300/1, step_param=1000 Pressure trial 1: scale=1.0525000000000002 Pressure = 7648.09982 Pressure trial 2: scale=1.0625000000000002 Pressure = -23938.84955 Pressure trial 3: scale=1.0575000000000003 Pressure = -5695.46223 Pressure trial 4: scale=1.0525000000000004 Pressure = 4734.20068 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3300 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1300 | 1 | 0 | 1 2100 | 1 | 0 | 1 2900 | 1 | 0 | 1 3300 | 1 | 0 | 1 3700 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3396.03 K Uncertainty = 14152.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3396.0269559999997 14165.039826187996 500 1 0 1 1300 1 0 1 2100 1 0 1 2900 1 0 1 3300 1 0 1 3700 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3300.0000000000000 K next job: 4 MD duplicate(s) at 3700.0000000000000 K 3300, 3300, 4 Adaptive temp step = 100 3300 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 3300/2, step_param=1100 Pressure trial 1: scale=1.0525000000000004 Pressure = -481.60509 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3300 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3300/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = 12534.38631 Pressure trial 2: scale=1.0625000000000004 Pressure = -20282.975183 Pressure trial 3: scale=1.0575000000000006 Pressure = -17794.309546 Pressure trial 4: scale=1.0525000000000007 Pressure = 10954.04008 Pressure trial 5: scale=1.0550000000000006 Pressure = 3027.38325 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3300 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3300/4, step_param=1300 Pressure trial 1: scale=1.0550000000000006 Pressure = 10370.97988 Pressure trial 2: scale=1.0650000000000006 Pressure = -29193.91384 Pressure trial 3: scale=1.0600000000000007 Pressure = -17830.94614 Pressure trial 4: scale=1.0550000000000008 Pressure = 8677.21252 Pressure trial 5: scale=1.0575000000000008 Pressure = -10287.419083 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3300 K: 4/4 resolved; 4/8 attempts 3700, 3700, 4 Adaptive temp step = 100 3700 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 3700/2, step_param=1100 Pressure trial 1: scale=1.0625000000000002 Pressure = -3028.80078 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3700 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3700/3, step_param=1200 Pressure trial 1: scale=1.0625000000000002 Pressure = -11856.916017 Pressure trial 2: scale=1.0575000000000003 Pressure = 6425.88234 Pressure trial 3: scale=1.0600000000000003 Pressure = 2040.95131 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3700 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3700/4, step_param=1300 Pressure trial 1: scale=1.0600000000000003 Pressure = 3168.28917 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3700 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 1300 | 1 | 0 | 1 2100 | 1 | 0 | 1 2900 | 1 | 0 | 1 3300 | 4 | 0 | 4 3700 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3499.57 K Uncertainty = 107.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3498.8319758129442 107.45154855330684 500 1 0 1 1300 1 0 1 2100 1 0 1 2900 1 0 1 3300 4 0 4 3700 0 4 4 current fit 1 3498.8319758129442 107.45154855330684 possibilities: current fit 0 3498.8319758129442 107.45154855330684 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 1300/1 -8.612852 0.164902 1278.055900 10.309854 -1821.254430 0.00000063 up 1.85195697e-08 P1 (1) solid solid solid 1.40917216e-08 1.39897883e-08 Both original halves agree 11100 RESOLVED 2100/1 -8.470693 0.272668 2113.275995 10.447185 26606.635235 -0.00003112 down 1.16863581e-07 P1 (1) solid solid solid 1.55374427e-07 7.83527351e-08 Both original halves agree 11100 RESOLVED 2900/1 -8.221815 0.379002 2937.408485 11.101486 -9795.593905 -0.00002066 down 0.00000000e+00 P1 (1) solid solid solid 7.54694628e-08 0.00000000e+00 Both original halves agree 21100 RESOLVED 3300/1 -8.258141 0.432899 3355.127740 10.931830 16579.381900 -0.00001255 down 2.00178917e-07 P1 (1) solid solid solid 4.66969447e-08 3.53660889e-07 Both original halves agree 41100 RESOLVED 3300/2 -8.244224 0.422663 3275.795400 10.953832 15781.715805 -0.00000828 down 5.30458273e-08 P1 (1) solid solid solid 0.00000000e+00 1.00645835e-07 Both original halves agree 51200 RESOLVED 3300/3 -8.210292 0.428243 3319.042155 11.102895 261.599637 -0.00001072 down 6.00110650e-07 P1 (1) solid solid solid 8.51693218e-08 1.11505198e-06 Both original halves agree 41300 RESOLVED 3300/4 -8.210536 0.429187 3326.363035 11.116300 -4395.961461 -0.00001057 down 4.62322158e-07 P1 (1) solid solid solid 0.00000000e+00 9.58246225e-07 Both original halves agree 41400 RESOLVED 3700/1 -7.415890 0.477375 3699.834660 13.084819 9652.166025 0.00001173 up 7.86923898e-05 P1 (1) liquid liquid liquid 5.62049949e-05 1.01179785e-04 Both original halves agree 31100 RESOLVED 3700/2 -7.624478 0.474553 3677.965490 12.448642 9891.576530 0.00000584 up 3.76837434e-05 P1 (1) liquid liquid liquid 1.16420357e-05 6.37254511e-05 Both original halves agree 21200 RESOLVED 3700/3 -7.626086 0.481084 3728.579095 12.516173 1622.001031 0.00000619 up 4.40161905e-05 P1 (1) liquid liquid liquid 1.43828608e-05 7.36495202e-05 Both original halves agree 21300 RESOLVED 3700/4 -7.389166 0.476356 3691.940420 13.322695 -3528.009692 0.00000992 up 8.20694602e-05 P1 (1) liquid liquid liquid 6.59790472e-05 9.81598732e-05 Both original halves agree 41400 RESOLVED 500/1 -8.726040 0.064842 502.547087 10.091462 207.764533 -0.00000008 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 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 1300 | 1 | 0 | 1 2100 | 1 | 0 | 1 2900 | 1 | 0 | 1 3300 | 4 | 0 | 4 3700 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3498.42 K Uncertainty = 107.79 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ea63ddff-dc4d-4345-a47d-7b8f684e0ca4/HfB2/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 47 Total wall time = 5:37:24 Total seconds = 20244 Total GPU hours = 5.62 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3498.4193056224453 STD_LMP = 107.79161305467537 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.23271404 PBE_energy_eV_per_atom = -9.16574973 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.25388929e-02 eV/atom SEM_PBE_solid = 1.18807796e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.49946748 PBE_energy_eV_per_atom = -8.46865134 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 7.08363328e-02 eV/atom SEM_PBE_liquid = 6.55494914e-02 eV/atom DH_LMP_raw_PBE = 0.73324656 eV/atom DH_LMP_PBE = 0.73324656 eV/atom DH_PBE = 0.69709839 eV/atom STD_DH_LMP_PBE = 7.19375415e-02 eV/atom STD_DH_PBE = 6.66174807e-02 eV/atom COV_DH_PBE_LMP = 4.79100762e-03 (eV/atom)^2 DH_raw_PBE = 0.69709839 eV/atom MT_PBE = 3325.95147401 K STD_PBE = 103.09759099 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3498.4193056224453 STD_LMP = 107.79161305467537 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.23271404 R2SCAN_energy_eV_per_atom = -21.36056721 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.25388929e-02 eV/atom SEM_R2SCAN_solid = 1.26441628e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.49946748 R2SCAN_energy_eV_per_atom = -20.62851318 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 7.08363328e-02 eV/atom SEM_R2SCAN_liquid = 6.86024311e-02 eV/atom DH_LMP_raw_R2SCAN = 0.73324656 eV/atom DH_LMP_R2SCAN = 0.73324656 eV/atom DH_R2SCAN = 0.73205403 eV/atom STD_DH_LMP_R2SCAN = 7.19375415e-02 eV/atom STD_DH_R2SCAN = 6.97579272e-02 eV/atom COV_DH_R2SCAN_LMP = 5.01697851e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.73205403 eV/atom MT_R2SCAN = 3492.72958764 K STD_R2SCAN = 108.32480034 K === DFT corrections end ===