======================================================================================================= 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: -9.1020730738999998 -11.377591342500001 2.2755182684999999 0.0000000000000000 4.5510365369999999 13.653109611000000 -9.1020730738999998 11.377591342500001 -2.2755182684999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.747 14.392 14.747 84.400 103.774 95.600 In UNIT-cell, number of atoms: 8 8 8 total: 24 Inverse Matrix is: -5.4932540745441759E-002 0.0000000000000000 -5.4932540745441759E-002 -4.1199405558628673E-002 1.3733135186209559E-002 4.1199405558628673E-002 1.3733135186209559E-002 6.8665675931047790E-002 -1.3733135186209559E-002 In SUPER-cell, number of atoms: 64 64 64 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5dbdff5e-c761-46b5-8ccd-cfd0dedd55e6/Hf8Ta8C8/Dir_lammps ['Hf', 'Ta', 'C'] elements: ['Hf', 'Ta', 'C'] counts: [64, 64, 64] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = -4792.032333 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=1.0 Pressure = 10432.00857 Pressure trial 2: scale=1.01 Pressure = -35243.0797 Pressure trial 3: scale=1.0050000000000001 Pressure = -12959.74611 Pressure trial 4: scale=1.0000000000000002 Pressure = 9752.23982 Pressure trial 5: scale=1.0025000000000002 Pressure = -1801.788531 Production: extend in 10000-step blocks until resolved Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=1.0025000000000002 Pressure = 19693.29384 Pressure trial 2: scale=1.0125000000000002 Pressure = -25784.0973 Pressure trial 3: scale=1.0075000000000003 Pressure = 557.607352 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 Start running job (temp, id) 2000 1000 ... Pressure trial 1: scale=1.0075000000000003 Pressure = 32964.6963 Pressure trial 2: scale=1.0175000000000003 Pressure = 348.851592 Production: at most 10 blocks of 10000 steps, including the first 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 = 6624.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6610.9838969603716 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=1.0175000000000003 Pressure = 41614.9521 Pressure trial 2: scale=1.0275000000000003 Pressure = -4443.498789 Production: at most 10 blocks of 10000 steps, including the first 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 = 9758.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9722.1323310124590 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=1.0275000000000003 Pressure = 20092.41562 Pressure trial 2: scale=1.0375000000000003 Pressure = -7391.21524 Pressure trial 3: scale=1.0325000000000004 Pressure = 6969.59536 Pressure trial 4: scale=1.0350000000000004 Pressure = 3883.510443 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 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 = 14277.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14278.311617334039 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 Start running job (temp, id) 3200 1000 ... Pressure trial 1: scale=1.0275000000000003 Pressure = 10840.5894 Pressure trial 2: scale=1.0375000000000003 Pressure = -17940.267031 Pressure trial 3: scale=1.0325000000000004 Pressure = -9277.42866 Pressure trial 4: scale=1.0275000000000005 Pressure = 8714.43317 Pressure trial 5: scale=1.0300000000000005 Pressure = 8629.409326 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13772.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13786.161817963994 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Pressure trial 1: scale=1.0300000000000005 Pressure = 3715.830869 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3200 1200 ... Pressure trial 1: scale=1.0300000000000005 Pressure = 7730.40056 Pressure trial 2: scale=1.0400000000000005 Pressure = -19315.568059 Pressure trial 3: scale=1.0350000000000006 Pressure = -8965.98359 Pressure trial 4: scale=1.0300000000000007 Pressure = 11600.35449 Pressure trial 5: scale=1.0325000000000006 Pressure = -615.89332 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3200 1300 ... Pressure trial 1: scale=1.0325000000000006 Pressure = -4836.007257 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Pressure trial 1: scale=1.0350000000000004 Pressure = 2063.32993 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1200 ... Pressure trial 1: scale=1.0350000000000004 Pressure = -3897.379864 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Start running job (temp, id) 3600 1300 ... Pressure trial 1: scale=1.0350000000000004 Pressure = 3866.22531 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 12, '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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3621.46 K Uncertainty = 9004.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3621.4631925489730 8987.6803382742455 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Pressure trial 1: scale=1.0350000000000004 Pressure = 18272.2267 Pressure trial 2: scale=1.0450000000000004 Pressure = -13779.962527 Pressure trial 3: scale=1.0400000000000005 Pressure = -3712.21426 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 12, '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 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3615.33 K Uncertainty = 11048.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3615.3291275708302 11062.938026440997 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0400000000000005 Pressure = 234.90017 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4000 1200 ... Pressure trial 1: scale=1.0400000000000005 Pressure = 223.17405 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid Start running job (temp, id) 4000 1300 ... Pressure trial 1: scale=1.0400000000000005 Pressure = 333.726554 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 12, '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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3694.57 K Uncertainty = 148.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3694.6685877151858 149.95325278652174 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 current fit 1 3694.6685877151858 149.95325278652174 possibilities: current fit 0 3694.6685877151858 149.95325278652174 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 -10.751538 0.129637 1005.535663 15.483806 -1143.957474 0.00000005 up 0.00000000e+00 P1 (1) solid solid solid 1.38414989e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.682648 0.191406 1484.648215 15.652363 -2048.414836 0.00000035 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.619996 0.259999 2016.689310 15.642726 16272.729630 -0.00001839 down 6.83421897e-09 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.451943 0.358467 2780.462530 16.139628 7730.157480 -0.00002780 down 0.00000000e+00 P1 (1) solid solid solid 1.64228314e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/1 -10.425700 0.408241 3166.535525 16.218434 2073.739730 -0.00001542 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 3200/2 -10.348199 0.417996 3242.200675 16.565193 -13029.599515 -0.00003441 down 6.78790513e-07 P1 (1) solid solid solid 0.00000000e+00 1.61345633e-06 Both original halves agree 11200 RESOLVED 3200/3 -10.432998 0.414167 3212.499560 16.198603 4776.251210 -0.00001606 down 1.93014629e-08 P1 (1) solid solid solid 7.47334324e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED 3200/4 -10.420039 0.418549 3246.489190 16.269978 -878.661098 -0.00001883 down 1.55969957e-07 P1 (1) solid solid solid 2.18163941e-07 9.04322333e-08 Both original halves agree 21400 RESOLVED 3600/1 -9.929384 0.458459 3556.053420 17.272251 -346.058334 0.00000409 up 1.66172232e-05 P1 (1) liquid liquid liquid 1.11016953e-05 2.21327510e-05 Both original halves agree 41100 RESOLVED 3600/2 -10.336317 0.468317 3632.520220 16.550613 -7492.020230 -0.00000248 down 4.75567976e-07 P1 (1) solid solid solid 4.17569637e-07 5.33566314e-07 Both original halves agree 101200 RESOLVED 3600/3 -10.327634 0.463931 3598.498840 16.520703 -2092.538475 -0.00000854 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED 3600/4 -10.324122 0.462451 3587.016915 16.444763 4551.716060 -0.00000358 down 0.00000000e+00 P1 (1) solid solid solid 1.93762188e-07 0.00000000e+00 Both original halves agree 81400 RESOLVED 4000/1 -9.758929 0.516335 4004.972220 17.897497 -4474.203561 0.00001457 up 5.86171207e-05 P1 (1) liquid liquid liquid 5.64890855e-05 5.63695465e-05 Both original halves agree 21100 RESOLVED 4000/2 -9.768023 0.509493 3951.898485 17.593370 6326.515570 0.00002681 up 5.13492969e-05 P1 (1) liquid liquid liquid 4.89978560e-05 5.37007379e-05 Both original halves agree 11200 RESOLVED 4000/3 -9.740470 0.513751 3984.928545 17.987481 -7255.032090 0.00001140 up 6.08738817e-05 P1 (1) liquid liquid liquid 6.70593648e-05 5.32402771e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.734498 0.508689 3945.668310 18.004479 -9363.442731 0.00001512 up 6.14014340e-05 P1 (1) liquid liquid liquid 5.51134471e-05 6.76894209e-05 Both original halves agree 21400 RESOLVED 500/1 -10.812545 0.064046 496.778634 15.298428 2830.733802 -0.00000003 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 17 trajectories Wrote phase_pred.csv: {'solid': 12, '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 3200 | 4 | 0 | 4 3600 | 3 | 1 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3694.03 K Uncertainty = 149.75 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/5dbdff5e-c761-46b5-8ccd-cfd0dedd55e6/Hf8Ta8C8/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 55 Total wall time = 4:08:49 Total seconds = 14929 Total GPU hours = 4.15 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 10 MT_LMP = 3694.0329377817643 STD_LMP = 149.74974825669793 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.38163755 PBE_energy_eV_per_atom = -11.33933687 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.72556791e-02 eV/atom SEM_PBE_solid = 2.19566399e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.77313646 PBE_energy_eV_per_atom = -10.79062166 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 3.22346602e-02 eV/atom SEM_PBE_liquid = 2.40332466e-02 eV/atom DH_LMP_raw_PBE = 0.60850109 eV/atom DH_LMP_PBE = 0.60850109 eV/atom DH_PBE = 0.54871521 eV/atom STD_DH_LMP_PBE = 4.22130946e-02 eV/atom STD_DH_PBE = 3.25528951e-02 eV/atom COV_DH_PBE_LMP = 1.36668003e-03 (eV/atom)^2 Cp_solid_PBE = 2.10458659e-04 eV/atom/K Cp_liquid_PBE = 4.01849772e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 560.00 K DH_raw_PBE = 0.54871521 eV/atom MT_PBE = 3331.09024210 K STD_PBE = 140.89690392 K === R2SCAN correction === N rows with R2SCAN energy = 10 MT_LMP = 3694.0329377817643 STD_LMP = 149.74974825669793 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.38163755 R2SCAN_energy_eV_per_atom = -35.60985288 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.72556791e-02 eV/atom SEM_R2SCAN_solid = 2.32528289e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.77313646 R2SCAN_energy_eV_per_atom = -35.02263707 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 3.22346602e-02 eV/atom SEM_R2SCAN_liquid = 2.64005799e-02 eV/atom DH_LMP_raw_R2SCAN = 0.60850109 eV/atom DH_LMP_R2SCAN = 0.60850109 eV/atom DH_R2SCAN = 0.58721582 eV/atom STD_DH_LMP_R2SCAN = 4.22130946e-02 eV/atom STD_DH_R2SCAN = 3.51807428e-02 eV/atom COV_DH_R2SCAN_LMP = 1.47888445e-03 (eV/atom)^2 Cp_solid_R2SCAN = 2.10458659e-04 eV/atom/K Cp_liquid_R2SCAN = 4.01849772e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 560.00 K DH_raw_R2SCAN = 0.58721582 eV/atom MT_R2SCAN = 3564.81621065 K STD_R2SCAN = 149.87449590 K === DFT corrections end ===