======================================================================================================= 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: -2.3868389500000013 4.7567650500000003 13.522568499999998 -9.5851137600000005 9.5135301000000005 -5.4102120999999999 -10.539849340000000 -9.5135301000000005 -1.1846999999999999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.532 14.548 14.198 87.079 95.594 91.363 In UNIT-cell, number of atoms: 1 1 2 total: 4 Inverse Matrix is: -1.7257762595372594E-002 -4.3123626457588597E-002 -5.1752507755274894E-002 1.9111536927620781E-002 4.7778842319051953E-002 -4.7778842319051953E-002 6.4181550209076080E-002 -2.4418576882561206E-002 7.6721982219768396E-003 In SUPER-cell, number of atoms: 66 66 132 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6ba1667f-fb40-4ad9-b02a-6d4d37009d7e/TaNbC2/Dir_lammps ['Ta', 'Nb', 'C'] elements: ['Ta', 'Nb', 'C'] counts: [66, 66, 132] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -12509.52477 Pressure trial 2: scale=0.995 Pressure = 22815.7115 Pressure trial 3: scale=0.9974999999999999 Pressure = 4862.49576 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9974999999999999 Pressure = 32617.9376 Pressure trial 2: scale=1.0074999999999998 Pressure = -41177.065 Pressure trial 3: scale=1.0025 Pressure = -6172.87156 Pressure trial 4: scale=0.9974999999999999 Pressure = 32617.8907 Pressure trial 5: scale=0.9999999999999999 Pressure = 12701.78299 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=0.9999999999999999 Pressure = 52204.5879 Pressure trial 2: scale=1.0099999999999998 Pressure = -19429.33985 Pressure trial 3: scale=1.005 Pressure = 15018.48044 Pressure trial 4: scale=1.0074999999999998 Pressure = -5177.575748 Pressure trial 5: scale=1.0062499999999999 Pressure = 2991.502788 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0062499999999999 Pressure = 125862.313 Pressure trial 2: scale=1.0162499999999999 Pressure = 59161.256 Pressure trial 3: scale=1.0262499999999999 Pressure = 247.055443 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 500, 500, 1 Adaptive temp step = 100 500 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 = 6625.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.1783326595660 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 Start running job (temp, id) 2800 1000 ... Pressure trial 1: scale=1.0262499999999999 Pressure = 61034.86997 Pressure trial 2: scale=1.03625 Pressure = 12694.65798 Pressure trial 3: scale=1.04625 Pressure = -30063.3343 Pressure trial 4: scale=1.04125 Pressure = -2053.50866 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 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 = 9739.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9755.9152526848611 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 Start running job (temp, id) 3600 1000 ... Pressure trial 1: scale=1.04125 Pressure = 26863.38237 Pressure trial 2: scale=1.05125 Pressure = -8426.112941 Pressure trial 3: scale=1.0462500000000001 Pressure = 7281.91375 Pressure trial 4: scale=1.04875 Pressure = 5359.31743 Pressure trial 5: scale=1.05125 Pressure = -5562.368086 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} 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 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12711.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12780.854908735950 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Pressure trial 1: scale=1.05125 Pressure = 14434.1637 Pressure trial 2: scale=1.06125 Pressure = -2116.533299 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, '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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17767.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17735.122928532146 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Pressure trial 1: scale=1.06125 Pressure = -22209.14279 Pressure trial 2: scale=1.0562500000000001 Pressure = -6033.179534 Pressure trial 3: scale=1.0512500000000002 Pressure = 8100.955382 Pressure trial 4: scale=1.0537500000000002 Pressure = 4429.99257 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, '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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17760.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17776.154464413416 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.05125 Pressure = -14971.808153 Pressure trial 2: scale=1.0462500000000001 Pressure = 2102.5748 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0462500000000001 Pressure = 13084.60647 Pressure trial 2: scale=1.0562500000000001 Pressure = -26486.672096 Pressure trial 3: scale=1.0512500000000002 Pressure = -12389.93013 Pressure trial 4: scale=1.0462500000000003 Pressure = 8904.45478 Pressure trial 5: scale=1.0487500000000003 Pressure = -6224.28786 Production: extend in 10000-step blocks until resolved Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0487500000000003 Pressure = 4364.69424 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0537500000000002 Pressure = -3271.42368 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0537500000000002 Pressure = -7614.58443 Pressure trial 2: scale=1.0487500000000003 Pressure = 9821.5283 Pressure trial 3: scale=1.0512500000000002 Pressure = 8488.80938 Pressure trial 4: scale=1.0537500000000002 Pressure = 4129.98088 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0537500000000002 Pressure = 2125.225034 Production: extend in 10000-step blocks until resolved Completed! Phase: liquid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, '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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.32 K Uncertainty = 105.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.7251116672392 106.00837116898461 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.7251116672392 106.00837116898461 possibilities: current fit 0 3797.7251116672392 106.00837116898461 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 1000/1 -10.495295 0.128425 995.421139 11.618547 -491.120981 -0.00000016 down 8.07910366e-09 P1 (1) solid solid solid 1.51279674e-08 0.00000000e+00 Both original halves agree 1500/1 -10.407999 0.195110 1512.300225 11.785970 1214.332931 -0.00000027 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 9.98412963e-09 Both original halves agree 2000/1 -10.258780 0.259107 2008.339075 11.932432 26666.425950 -0.00002323 down 9.07025227e-09 P1 (1) solid solid solid 1.88681584e-08 0.00000000e+00 Both original halves agree 2800/1 -10.075503 0.367832 2851.070860 12.511636 -2075.262623 -0.00003354 down 1.24229892e-06 P1 (1) solid solid solid 1.23914524e-08 2.41850795e-06 Both original halves agree 3600/1 -9.995212 0.460679 3570.731650 12.660508 4053.146498 -0.00000606 down 3.05659067e-07 P1 (1) solid solid solid 1.10681290e-07 5.00636844e-07 Both original halves agree 3600/2 -9.960385 0.468382 3630.436150 12.871998 -20536.354235 -0.00001162 down 7.55860567e-07 P1 (1) solid solid solid 0.00000000e+00 1.53432729e-06 Both original halves agree 3600/3 -9.949491 0.475724 3687.347130 12.791119 -2475.866596 -0.00001115 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 3600/4 -10.011972 0.469575 3639.680450 12.593163 11934.162548 -0.00000749 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 4000/1 -9.312320 0.504331 3909.075045 13.978337 27067.736700 0.00004699 up 4.78380420e-05 P1 (1) liquid liquid liquid 4.12359617e-05 5.44401224e-05 Both original halves agree 4000/2 -9.216999 0.515023 3991.955140 14.575908 4457.063968 0.00002326 up 8.33073703e-05 P1 (1) liquid liquid liquid 7.93151807e-05 8.47628657e-05 Both original halves agree 4000/3 -9.208748 0.516900 4006.499585 14.687333 -7583.968955 0.00002186 up 1.22351782e-04 P1 (1) liquid liquid liquid 1.22955659e-04 1.21747906e-04 Both original halves agree 4000/4 -9.212633 0.514003 3984.047070 14.613717 686.035372 0.00001042 up 1.10367061e-04 P1 (1) liquid liquid liquid 1.02751961e-04 9.66941495e-05 Both original halves agree 4400/1 -9.178778 0.565719 4384.897085 14.388527 25602.590169 0.00004142 up 9.81743533e-05 P1 (1) liquid liquid liquid 8.25503008e-05 9.75882198e-05 Both original halves agree 500/1 -10.562160 0.064962 503.522667 11.478014 1898.923928 -0.00000011 down 0.00000000e+00 P1 (1) solid solid solid 3.64291193e-09 0.00000000e+00 Both original halves agree ====================================================================================================================================================== Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, '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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.99 K Uncertainty = 105.84 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6ba1667f-fb40-4ad9-b02a-6d4d37009d7e/TaNbC2/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 59 Total wall time = 4:58:58 Total seconds = 17938 Total GPU hours = 4.98 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.9890502023472 STD_LMP = 105.83570531734233 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.98947926 PBE_energy_eV_per_atom = -10.12474093 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.54813557e-02 eV/atom SEM_PBE_solid = 1.51629499e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.21878584 PBE_energy_eV_per_atom = -9.38265413 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.80189146e-02 eV/atom SEM_PBE_liquid = 1.78843937e-02 eV/atom DH_LMP_raw_PBE = 0.77069342 eV/atom DH_LMP_PBE = 0.77069342 eV/atom DH_PBE = 0.74208680 eV/atom STD_DH_LMP_PBE = 2.37561288e-02 eV/atom STD_DH_PBE = 2.34471019e-02 eV/atom COV_DH_PBE_LMP = 5.56241690e-04 (eV/atom)^2 DH_raw_PBE = 0.74208680 eV/atom MT_PBE = 3657.01518771 K STD_PBE = 102.12299549 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.9890502023472 STD_LMP = 105.83570531734233 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.98947926 R2SCAN_energy_eV_per_atom = -23.40334241 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.54813557e-02 eV/atom SEM_R2SCAN_solid = 1.64841047e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.21878584 R2SCAN_energy_eV_per_atom = -22.61049725 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.80189146e-02 eV/atom SEM_R2SCAN_liquid = 1.85106588e-02 eV/atom DH_LMP_raw_R2SCAN = 0.77069342 eV/atom DH_LMP_R2SCAN = 0.77069342 eV/atom DH_R2SCAN = 0.79284516 eV/atom STD_DH_LMP_R2SCAN = 2.37561288e-02 eV/atom STD_DH_R2SCAN = 2.47864923e-02 eV/atom COV_DH_R2SCAN_LMP = 5.88074119e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.79284516 eV/atom MT_R2SCAN = 3907.15316833 K STD_R2SCAN = 109.06470985 K === DFT corrections end ===