======================================================================================================= 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: -8.8452920000000006 6.6339690000000004 2.2113230000000001 0.0000000000000000 2.2113230000000001 -11.056615000000001 -6.6339690000000004 -8.8452920000000006 -2.2113230000000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.276 11.276 11.276 87.796 92.204 94.412 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -7.1943768093086849E-002 -3.4258937187184209E-003 -5.4814299499494734E-002 5.1388405780776317E-002 2.3981256031028946E-002 -6.8517874374368432E-002 1.0277681156155263E-002 -8.5647342967960532E-002 -1.3703574874873684E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/78f8af36-b4b8-4a98-aded-350f75eb4018/TaN/Dir_lammps ['Ta', 'N'] elements: ['Ta', 'N'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -11085.98748 Pressure trial 2: scale=0.995 Pressure = 26477.1579 Pressure trial 3: scale=0.9974999999999999 Pressure = 7419.479664 Pressure trial 4: scale=0.9999999999999999 Pressure = -11086.120166 Pressure trial 5: scale=0.9987499999999999 Pressure = -2002.935738 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=0.9987499999999999 Pressure = 35256.3739 Pressure trial 2: scale=1.0087499999999998 Pressure = -41905.8604 Pressure trial 3: scale=1.00375 Pressure = -4311.33836 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=1.00375 Pressure = 51104.7963 Pressure trial 2: scale=1.01375 Pressure = -24309.71896 Pressure trial 3: scale=1.00875 Pressure = 4099.48249 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=1.00875 Pressure = 134875.949 Pressure trial 2: scale=1.01875 Pressure = 32486.85868 Pressure trial 3: scale=1.02875 Pressure = -4430.21579 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 6615.4465965910231 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=1.02875 Pressure = 112958.1152 Pressure trial 2: scale=1.03875 Pressure = 63818.992 Pressure trial 3: scale=1.04875 Pressure = 9704.72131 Pressure trial 4: scale=1.05875 Pressure = -12062.95776 Pressure trial 5: scale=1.0537500000000002 Pressure = -32.85225 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 2050.4090095999995 10812.685464346863 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; 0/13 attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.02875 Pressure = 71812.30374 Pressure trial 2: scale=1.03875 Pressure = 30681.0678 Pressure trial 3: scale=1.04875 Pressure = -1761.86007 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 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: 2452.1437833000000 10441.752600625943 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 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 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.04875 Pressure = -3986.83725 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.04875 Pressure = -10086.97744 Pressure trial 2: scale=1.0437500000000002 Pressure = 9500.8585 Pressure trial 3: scale=1.0462500000000001 Pressure = 7628.92936 Pressure trial 4: scale=1.04875 Pressure = 1479.2567 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.04875 Pressure = -12017.879695 Pressure trial 2: scale=1.0437500000000002 Pressure = 5225.12608 Pressure trial 3: scale=1.0462500000000001 Pressure = 3173.11672 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 resolved; 4/16 attempts 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=1.0537500000000002 Pressure = 9305.5502 Pressure trial 2: scale=1.0637500000000002 Pressure = -21190.07406 Pressure trial 3: scale=1.0587500000000003 Pressure = -2624.24991 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0587500000000003 Pressure = -5757.82105 Pressure trial 2: scale=1.0537500000000004 Pressure = 10470.4159 Pressure trial 3: scale=1.0562500000000004 Pressure = -4309.00847 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0562500000000004 Pressure = 293.48305 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 resolved; 4/16 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 === running MPFit === Melting temperature and std error: 2598.6949377636547 108.97335434444852 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.6949377636547 108.97335434444852 possibilities: current fit 0 2598.6949377636547 108.97335434444852 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 -10.846072 0.129923 1008.951824 11.190266 -2430.394133 0.00000010 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.785309 0.193730 1504.457600 11.360767 -1437.515662 -0.00000033 down 1.21266948e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.667295 0.254682 1977.800295 11.935928 14236.730110 -0.00000495 down 4.56707341e-07 P1 (1) solid solid solid 0.00000000e+00 9.77829253e-07 Both original halves agree 11100 RESOLVED 2400/1 -10.547983 0.312937 2430.191795 12.551522 -4948.354225 -0.00001032 down 1.39915682e-06 P1 (1) solid solid solid 4.10133863e-07 2.28074994e-06 Both original halves agree 11100 RESOLVED 2400/2 -10.629126 0.313826 2437.097985 12.244036 7896.872846 -0.00001778 down 7.36642949e-08 P1 (1) solid solid solid 0.00000000e+00 2.06476977e-07 Both original halves agree 11200 RESOLVED 2400/3 -10.592100 0.310274 2409.510535 12.210458 8932.582517 -0.00000540 down 1.16201407e-06 P1 (1) solid solid solid 1.05012721e-07 2.21901542e-06 Both original halves agree 21300 RESOLVED 2400/4 -10.592053 0.308459 2395.414185 12.151254 20094.908630 -0.00000610 down 1.09287621e-06 P1 (1) solid solid solid 5.15779151e-08 2.13417451e-06 Both original halves agree 21400 RESOLVED 2800/1 -10.275567 0.359193 2789.407350 14.479558 -6916.140608 0.00000753 up 2.42240840e-05 P1 (1) liquid liquid liquid 2.59207638e-05 2.25274042e-05 Both original halves agree 21100 RESOLVED 2800/2 -10.255468 0.353159 2742.547430 14.619777 -5080.493374 0.00000846 up 2.37207058e-05 P1 (1) liquid liquid liquid 2.16316051e-05 2.58098064e-05 Both original halves agree 21200 RESOLVED 2800/3 -10.329417 0.357744 2778.152735 13.674860 24814.656810 0.00001189 up 2.18129065e-05 P1 (1) liquid liquid liquid 1.68876526e-05 2.67381604e-05 Both original halves agree 11300 RESOLVED 2800/4 -10.297153 0.364206 2828.333905 14.444280 4713.091167 0.00000382 up 2.82424192e-05 P1 (1) liquid liquid liquid 2.92786872e-05 2.72061511e-05 Both original halves agree 31400 RESOLVED 500/1 -10.917217 0.064371 499.889083 11.001453 1318.555585 -0.00000018 down 1.40257937e-07 P1 (1) solid solid solid 5.19499798e-08 1.78728875e-07 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 INCOMPLETE: 2600 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/78f8af36-b4b8-4a98-aded-350f75eb4018/TaN/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 49 Total wall time = 2:12:14 Total seconds = 7934 Total GPU hours = 2.20 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2598.6949377636547 STD_LMP = 108.97335434444852 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.58286742 PBE_energy_eV_per_atom = -10.57469569 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.64963429e-02 eV/atom SEM_PBE_solid = 1.55979034e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.29243636 PBE_energy_eV_per_atom = -10.32154211 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.02662914e-02 eV/atom SEM_PBE_liquid = 1.10320341e-02 eV/atom DH_LMP_raw_PBE = 0.29043106 eV/atom DH_LMP_PBE = 0.29043106 eV/atom DH_PBE = 0.25315358 eV/atom STD_DH_LMP_PBE = 1.94300301e-02 eV/atom STD_DH_PBE = 1.91049828e-02 eV/atom COV_DH_PBE_LMP = 3.67172223e-04 (eV/atom)^2 DH_raw_PBE = 0.25315358 eV/atom MT_PBE = 2265.14656760 K STD_PBE = 99.81294053 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.6949377636547 STD_LMP = 108.97335434444852 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.58286742 R2SCAN_energy_eV_per_atom = -29.47581317 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.64963429e-02 eV/atom SEM_R2SCAN_solid = 1.62301831e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.29243636 R2SCAN_energy_eV_per_atom = -29.20993899 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.02662914e-02 eV/atom SEM_R2SCAN_liquid = 1.30301260e-02 eV/atom DH_LMP_raw_R2SCAN = 0.29043106 eV/atom DH_LMP_R2SCAN = 0.29043106 eV/atom DH_R2SCAN = 0.26587418 eV/atom STD_DH_LMP_R2SCAN = 1.94300301e-02 eV/atom STD_DH_R2SCAN = 2.08135299e-02 eV/atom COV_DH_R2SCAN_LMP = 3.94048592e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.26587418 eV/atom MT_R2SCAN = 2378.96692008 K STD_R2SCAN = 110.47014547 K === DFT corrections end ===