======================================================================================================= 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: -11.666376600000000 0.0000000000000000 8.5183073700000005 5.8331903199999999 -10.103379960000000 8.5183073700000005 5.8331862799999996 10.103379960000000 8.5183073700000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.445 14.445 14.445 88.762 88.762 88.762 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -5.7144277912875421E-002 2.8572138956437711E-002 2.8572138956437711E-002 -1.1425032202286193E-008 -4.9488383517576749E-002 4.9488394942608954E-002 3.9131404732737803E-002 3.9131404732737803E-002 3.9131404732737803E-002 In SUPER-cell, number of atoms: 144 144 total: 288 POSCAR_STRCT atoms = 288 Accepted radius = 14 with 288 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ddff0d6b-98a0-4409-b826-5905566a9663/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [144, 144] 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 = -21173.982 Pressure trial 2: scale=0.995 Pressure = 22186.02649 Pressure trial 3: scale=0.9974999999999999 Pressure = 154.806343 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=0.9974999999999999 Pressure = 24682.0459 Pressure trial 2: scale=1.0074999999999998 Pressure = -67161.4963 Pressure trial 3: scale=1.0025 Pressure = -23195.5338 Pressure trial 4: scale=0.9974999999999999 Pressure = 24681.3037 Pressure trial 5: scale=0.9999999999999999 Pressure = 699.12833 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=0.9999999999999999 Pressure = 34309.4311 Pressure trial 2: scale=1.0099999999999998 Pressure = -58274.2615 Pressure trial 3: scale=1.005 Pressure = -10361.875108 Pressure trial 4: scale=0.9999999999999999 Pressure = 42706.9283 Pressure trial 5: scale=1.0025 Pressure = 16103.61291 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=1.0025 Pressure = 162790.4 Pressure trial 2: scale=1.0125 Pressure = 94727.5531 Pressure trial 3: scale=1.0225 Pressure = 19364.4208 Pressure trial 4: scale=1.0325 Pressure = -36679.90423 Pressure trial 5: scale=1.0275 Pressure = -11869.754746 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 = 6616.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.1056644205746 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=1.0275 Pressure = 39591.1636 Pressure trial 2: scale=1.0375 Pressure = -5911.1422 Pressure trial 3: scale=1.0325000000000002 Pressure = 20436.19271 Pressure trial 4: scale=1.0350000000000001 Pressure = -529.376671 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} 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 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9748.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9761.7224176314394 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 resolved; 0/5 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 56307.637 Pressure trial 2: scale=1.0450000000000002 Pressure = 8189.475418 Pressure trial 3: scale=1.0550000000000002 Pressure = -44494.57416 Pressure trial 4: scale=1.0500000000000003 Pressure = -16980.94085 Pressure trial 5: scale=1.0450000000000004 Pressure = -1004.36497 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14285.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14261.227710231902 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 resolved; 0/5 attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 34136.6422 Pressure trial 2: scale=1.0450000000000002 Pressure = -14298.86341 Pressure trial 3: scale=1.0400000000000003 Pressure = 5565.18777 Pressure trial 4: scale=1.0425000000000002 Pressure = -8568.63442 Pressure trial 5: scale=1.0412500000000002 Pressure = -1376.64843 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, '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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14403.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14368.429819746983 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 resolved; 1/8 attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0350000000000001 Pressure = -293.679677 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = 9134.60455 Pressure trial 2: scale=1.0450000000000002 Pressure = -48725.11504 Pressure trial 3: scale=1.0400000000000003 Pressure = -21313.09272 Pressure trial 4: scale=1.0350000000000004 Pressure = 7105.0134 Pressure trial 5: scale=1.0375000000000003 Pressure = -7737.4501 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0375000000000003 Pressure = -4645.06996 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 resolved; 4/8 attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0412500000000002 Pressure = -13341.92207 Pressure trial 2: scale=1.0362500000000003 Pressure = 23814.3395 Pressure trial 3: scale=1.0387500000000003 Pressure = 8715.04384 Pressure trial 4: scale=1.0412500000000002 Pressure = -7845.71564 Pressure trial 5: scale=1.0400000000000003 Pressure = 3039.885182 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0400000000000003 Pressure = -153.09317 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0400000000000003 Pressure = -653.10034 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.64 K Uncertainty = 106.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.3569118160076 106.40733574780346 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.3569118160076 106.40733574780346 possibilities: current fit 0 2997.3569118160076 106.40733574780346 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 -11.082647 0.128842 998.502420 10.782113 -985.756231 0.00000040 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -11.016418 0.194403 1506.584780 10.874374 -619.352702 0.00000025 up 2.31466223e-09 P1 (1) solid solid solid 0.00000000e+00 3.88807343e-09 Both original halves agree 11100 RESOLVED 2000/1 -10.732604 0.258208 2001.059435 11.281963 18972.455285 -0.00001513 down 6.92843970e-07 P1 (1) solid solid solid 0.00000000e+00 1.41467241e-06 Both original halves agree 11100 RESOLVED 2800/1 -10.766734 0.361481 2801.403745 11.198023 1905.650351 -0.00000770 down 5.46865475e-07 P1 (1) solid solid solid 1.10229357e-07 9.83501593e-07 Both original halves agree 51100 RESOLVED 2800/2 -10.752949 0.362415 2808.638825 11.234103 -1630.127055 -0.00000736 down 5.97314045e-07 P1 (1) solid solid solid 2.36657637e-08 1.17096233e-06 Both original halves agree 51200 RESOLVED 2800/3 -10.788131 0.360903 2796.920505 11.150179 13429.698785 -0.00000881 down 9.76884546e-07 P1 (1) solid solid solid 0.00000000e+00 1.95530557e-06 Both original halves agree 51300 RESOLVED 2800/4 -10.656837 0.368714 2857.459105 11.419558 -6647.292739 -0.00000799 down 1.37589933e-06 P1 (1) solid solid solid 3.94478333e-09 2.74785387e-06 Both original halves agree 41400 RESOLVED 3200/1 -10.115429 0.411576 3189.626345 12.480148 18929.287098 0.00001849 up 2.92000396e-05 P1 (1) liquid liquid liquid 1.48694718e-05 4.35306073e-05 Both original halves agree 11100 RESOLVED 3200/2 -9.928186 0.410410 3180.589340 13.272366 -10098.050655 0.00002160 up 5.41099260e-05 P1 (1) liquid liquid liquid 5.29739731e-05 5.52458790e-05 Both original halves agree 21200 RESOLVED 3200/3 -9.932314 0.418608 3244.121765 13.311704 -5115.221350 0.00001471 up 5.73558290e-05 P1 (1) liquid liquid liquid 5.57363765e-05 5.89752815e-05 Both original halves agree 31300 RESOLVED 3200/4 -9.945892 0.412412 3196.104485 13.107116 3968.249312 0.00000253 up 5.66993797e-05 P1 (1) liquid liquid liquid 5.69019606e-05 5.64967989e-05 Both original halves agree 71400 RESOLVED 3600/1 -9.873502 0.455707 3531.636890 13.039384 27909.398735 0.00004090 up 7.65053471e-05 P1 (1) liquid liquid liquid 7.28749741e-05 8.01357202e-05 Both original halves agree 11100 RESOLVED 500/1 -11.148272 0.064267 498.051974 10.684665 754.187871 0.00000012 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.01119162e-10 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.94 K Uncertainty = 106.59 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ddff0d6b-98a0-4409-b826-5905566a9663/WC/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 59 Total wall time = 6:45:44 Total seconds = 24344 Total GPU hours = 6.76 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2997.939359344461 STD_LMP = 106.58779658116873 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.75322765 PBE_energy_eV_per_atom = -10.77806489 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.58929279e-02 eV/atom SEM_PBE_solid = 2.51790720e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.98017248 PBE_energy_eV_per_atom = -10.04154121 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.37337365e-02 eV/atom SEM_PBE_liquid = 4.27118156e-02 eV/atom DH_LMP_raw_PBE = 0.77305516 eV/atom DH_LMP_PBE = 0.77305516 eV/atom DH_PBE = 0.73652368 eV/atom STD_DH_LMP_PBE = 5.08240437e-02 eV/atom STD_DH_PBE = 4.95810938e-02 eV/atom COV_DH_PBE_LMP = 2.51824467e-03 (eV/atom)^2 DH_raw_PBE = 0.73652368 eV/atom MT_PBE = 2856.26878046 K STD_PBE = 101.88497619 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2997.939359344461 STD_LMP = 106.58779658116873 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.75322765 R2SCAN_energy_eV_per_atom = -30.33674750 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.58929279e-02 eV/atom SEM_R2SCAN_solid = 2.64244194e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.98017248 R2SCAN_energy_eV_per_atom = -29.56061310 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.37337365e-02 eV/atom SEM_R2SCAN_liquid = 4.53854158e-02 eV/atom DH_LMP_raw_R2SCAN = 0.77305516 eV/atom DH_LMP_R2SCAN = 0.77305516 eV/atom DH_R2SCAN = 0.77613440 eV/atom STD_DH_LMP_R2SCAN = 5.08240437e-02 eV/atom STD_DH_R2SCAN = 5.25174819e-02 eV/atom COV_DH_R2SCAN_LMP = 2.66785755e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.77613440 eV/atom MT_R2SCAN = 3009.88074743 K STD_R2SCAN = 107.35050748 K === DFT corrections end ===