======================================================================================================= 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: 9.5126439999999999 -10.474530000000000 6.1110340000000001 9.5126439999999999 10.474530000000000 0.0000000000000000 -4.7563219999999999 5.2372649999999998 12.222068000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.413 14.149 14.122 87.243 96.705 95.058 In UNIT-cell, number of atoms: 8 4 total: 12 Inverse Matrix is: 4.2049297755702826E-002 5.2561622194628531E-002 -2.1024648877851413E-002 -3.8187870959365246E-002 4.7734838699206555E-002 1.9093935479682623E-002 3.2727685691161267E-002 0.0000000000000000 6.5455371382322533E-002 In SUPER-cell, number of atoms: 160 80 total: 240 POSCAR_STRCT atoms = 240 Accepted radius = 14 with 240 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8695123a-d81f-409b-8814-fe427d7bfad0/W8C4/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [160, 80] solid atom IDs: 1:240 liquid atom IDs: 241:480 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -13316.90802 Pressure trial 2: scale=0.995 Pressure = 23248.06921 Pressure trial 3: scale=0.9974999999999999 Pressure = 4573.43929 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/13 attempts 1000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.9974999999999999 Pressure = 33116.4685 Pressure trial 2: scale=1.0074999999999998 Pressure = -44362.2636 Pressure trial 3: scale=1.0025 Pressure = -6894.88214 Pressure trial 4: scale=0.9974999999999999 Pressure = 33130.2737 Pressure trial 5: scale=0.9999999999999999 Pressure = 12559.88514 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/13 attempts 1500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=0.9999999999999999 Pressure = 86153.0487 Pressure trial 2: scale=1.0099999999999998 Pressure = 10563.618845 Pressure trial 3: scale=1.0199999999999998 Pressure = -54526.1615 Pressure trial 4: scale=1.015 Pressure = -20509.84692 Pressure trial 5: scale=1.01 Pressure = 15156.013362 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/13 attempts 2000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.01 Pressure = 53203.7976 Pressure trial 2: scale=1.02 Pressure = -5736.592227 Pressure trial 3: scale=1.0150000000000001 Pressure = 18968.60183 Pressure trial 4: scale=1.0175 Pressure = 6163.36533 Pressure trial 5: scale=1.02 Pressure = -9172.870586 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/13 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.0479287143089 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; 0/13 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.02 Pressure = 40741.7539 Pressure trial 2: scale=1.03 Pressure = -12857.0698 Pressure trial 3: scale=1.0250000000000001 Pressure = 8517.145 Pressure trial 4: scale=1.0275 Pressure = 349.47617 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 2859.9890240000004 9778.0478934525836 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; 0/13 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0275 Pressure = 37196.5325 Pressure trial 2: scale=1.0375 Pressure = -6384.44364 Pressure trial 3: scale=1.0325000000000002 Pressure = 9999.24687 Pressure trial 4: scale=1.0350000000000001 Pressure = -7109.990706 Pressure trial 5: scale=1.0337500000000002 Pressure = 3664.291567 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 2891.4451080000003 14289.836004113786 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1600 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; 0/13 attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0275 Pressure = 13482.71783 Pressure trial 2: scale=1.0375 Pressure = -34345.26421 Pressure trial 3: scale=1.0325000000000002 Pressure = -276.21905 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 2889.2136659999996 14393.684708181529 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; 1/16 attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0275 Pressure = -2956.882 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0275 Pressure = 1334.33147 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0275 Pressure = -344.74585 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 resolved; 4/16 attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0325000000000002 Pressure = -12592.01665 Pressure trial 2: scale=1.0275000000000003 Pressure = 19220.2478 Pressure trial 3: scale=1.0300000000000002 Pressure = 1559.48746 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0300000000000002 Pressure = 3292.161 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0300000000000002 Pressure = 9769.15543 Pressure trial 2: scale=1.0400000000000003 Pressure = -26735.9709 Pressure trial 3: scale=1.0350000000000004 Pressure = -18063.8158 Pressure trial 4: scale=1.0300000000000005 Pressure = 7591.033611 Pressure trial 5: scale=1.0325000000000004 Pressure = -2941.81683 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 resolved; 4/16 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 === running MPFit === Melting temperature and std error: 2997.6643507667959 106.79116097790826 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 2997.6643507667959 106.79116097790826 possibilities: current fit 0 2997.6643507667959 106.79116097790826 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 -11.581072 0.128773 998.311088 12.983170 -5021.029224 -0.00000005 down 5.91041750e-09 P1 (1) solid solid solid 3.66780292e-09 9.76777386e-10 Both original halves agree 11100 RESOLVED 1500/1 -11.465313 0.192987 1496.125925 13.133362 -239.891368 -0.00000410 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.290012 0.258708 2005.628965 13.465747 -820.839335 -0.00000417 down 1.14369215e-06 P1 (1) solid solid solid 0.00000000e+00 2.29308065e-06 Both original halves agree 21100 RESOLVED 2800/1 -11.189724 0.361959 2806.081295 13.654937 171.305605 -0.00000452 down 1.48911372e-07 P1 (1) solid solid solid 8.58886024e-08 2.11934142e-07 Both original halves agree 51100 RESOLVED 2800/2 -11.144911 0.362049 2806.782350 13.765660 -8435.626958 -0.00000458 down 1.48383862e-06 P1 (1) solid solid solid 2.23221982e-08 2.94535505e-06 Both original halves agree 31200 RESOLVED 2800/3 -11.209268 0.357941 2774.936450 13.535641 13336.144100 -0.00000788 down 1.51594292e-07 P1 (1) solid solid solid 3.17895154e-08 2.71399069e-07 Both original halves agree 31300 RESOLVED 2800/4 -11.205015 0.363609 2818.877495 13.559624 8521.452264 -0.00000083 down 1.86087508e-06 P1 (1) solid solid solid 1.41989263e-06 2.30185752e-06 Both original halves agree 141400 RESOLVED 3200/1 -10.749922 0.412737 3199.739610 14.551687 3211.157724 0.00001240 up 3.00540874e-05 P1 (1) liquid liquid liquid 3.37899638e-05 2.63182110e-05 Both original halves agree 21100 RESOLVED 3200/2 -10.856856 0.408623 3167.841810 14.340397 -2490.160500 0.00001296 up 2.75533041e-05 P1 (1) liquid liquid liquid 1.07086804e-05 4.43979278e-05 Both original halves agree 11200 RESOLVED 3200/3 -10.720882 0.412472 3197.686615 14.682588 -5380.654577 0.00001240 up 4.25416394e-05 P1 (1) liquid liquid liquid 3.68320856e-05 4.82511931e-05 Both original halves agree 21300 RESOLVED 3200/4 -10.730647 0.411428 3189.587655 14.582448 5032.832664 0.00000075 up 4.10335063e-05 P1 (1) liquid liquid liquid 4.08975775e-05 4.11694351e-05 Both original halves agree 111400 RESOLVED 3600/1 -10.650630 0.464734 3602.846820 14.834504 3582.429950 0.00002627 up 3.95822521e-05 P1 (1) liquid liquid liquid 3.55400103e-05 4.36244939e-05 Both original halves agree 11100 RESOLVED 500/1 -11.653716 0.064403 499.282199 12.809267 2124.428532 -0.00000013 down 0.00000000e+00 P-1 (2) solid solid solid 0.00000000e+00 0.00000000e+00 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 INCOMPLETE: 3000 K: 0/4 resolved trajectories NEEDS REVIEW: Resolved targets were not met after the scheduler returned. Do not wait on capped trajectories or refit unchanged results. Wrote /data/qhong7/qhong7/sluschi_auto/8695123a-d81f-409b-8814-fe427d7bfad0/W8C4/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 55 Total wall time = 5:47:45 Total seconds = 20865 Total GPU hours = 5.80 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 7 MT_LMP = 2997.664350766796 STD_LMP = 106.79116097790826 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.18938125 PBE_energy_eV_per_atom = -11.24301727 N_solid_PBE = 3 SEM_lammps_solid_PBE = 1.51053672e-02 eV/atom SEM_PBE_solid = 1.72004745e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.77288797 PBE_energy_eV_per_atom = -10.83684663 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.67839091e-02 eV/atom SEM_PBE_liquid = 2.78286564e-02 eV/atom DH_LMP_raw_PBE = 0.41649328 eV/atom DH_LMP_PBE = 0.41649328 eV/atom DH_PBE = 0.40617064 eV/atom STD_DH_LMP_PBE = 3.07497952e-02 eV/atom STD_DH_PBE = 3.27152937e-02 eV/atom COV_DH_PBE_LMP = 1.00447821e-03 (eV/atom)^2 DH_raw_PBE = 0.40617064 eV/atom MT_PBE = 2923.36828027 K STD_PBE = 106.69611638 K === R2SCAN correction === N rows with R2SCAN energy = 6 MT_LMP = 2997.664350766796 STD_LMP = 106.79116097790826 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.19437052 R2SCAN_energy_eV_per_atom = -37.04317267 N_solid_R2SCAN = 2 SEM_lammps_solid_R2SCAN = 2.46948958e-02 eV/atom SEM_R2SCAN_solid = 2.96011910e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.77288797 R2SCAN_energy_eV_per_atom = -36.62177066 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.67839091e-02 eV/atom SEM_R2SCAN_liquid = 2.85768995e-02 eV/atom DH_LMP_raw_R2SCAN = 0.42148255 eV/atom DH_LMP_R2SCAN = 0.42148255 eV/atom DH_R2SCAN = 0.42140202 eV/atom STD_DH_LMP_R2SCAN = 3.64309713e-02 eV/atom STD_DH_R2SCAN = 4.11444977e-02 eV/atom COV_DH_R2SCAN_LMP = 1.49558229e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.42140202 eV/atom MT_R2SCAN = 2997.09156273 K STD_R2SCAN = 113.42909123 K === DFT corrections end ===