======================================================================================================= 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: 5.4719106000000002 0.0000000000000000 -12.636832320000000 11.855806300000001 -5.1589652399999997 4.7388121199999995 -4.5599255000000003 -12.897413100000000 -1.5796040399999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.771 13.771 13.771 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6553640203687768E-002 6.2479153420441816E-002 -2.4991661368176720E-002 -1.1044861581594421E-003 -2.5403181637667138E-002 -6.7373655647725891E-002 -6.7635688522046850E-002 2.7054275408818738E-002 -1.0821710163527495E-002 In SUPER-cell, number of atoms: 117 117 total: 234 POSCAR_STRCT atoms = 234 Accepted radius = 14 with 234 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c3211293-8ffa-4671-98ef-6317c9a38d86/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 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 = -13234.7152 Pressure trial 2: scale=0.995 Pressure = 23566.9046 Pressure trial 3: scale=0.9974999999999999 Pressure = 4982.118557 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 Start running job (temp, id) 1000 1000 ... Pressure trial 1: scale=0.9974999999999999 Pressure = 31246.3692 Pressure trial 2: scale=1.0074999999999998 Pressure = -44910.7919 Pressure trial 3: scale=1.0025 Pressure = -7869.68427 Pressure trial 4: scale=0.9974999999999999 Pressure = 31246.2495 Pressure trial 5: scale=0.9999999999999999 Pressure = 11363.102912 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 Start running job (temp, id) 1500 1000 ... Pressure trial 1: scale=0.9999999999999999 Pressure = 54816.0043 Pressure trial 2: scale=1.0099999999999998 Pressure = -21041.7254 Pressure trial 3: scale=1.005 Pressure = 12457.85536 Pressure trial 4: scale=1.0074999999999998 Pressure = -6159.915377 Pressure trial 5: scale=1.0062499999999999 Pressure = 2401.652233 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=1.0062499999999999 Pressure = 99796.9037 Pressure trial 2: scale=1.0162499999999999 Pressure = 26469.208369 Pressure trial 3: scale=1.0262499999999999 Pressure = -21791.4532 Pressure trial 4: scale=1.02125 Pressure = -6383.9165 Pressure trial 5: scale=1.01625 Pressure = 31247.5191 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 = 6626.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.6359979241033 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=1.01625 Pressure = 127209.2341 Pressure trial 2: scale=1.02625 Pressure = 58902.86434 Pressure trial 3: scale=1.0362500000000001 Pressure = 4202.225056 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 = 9767.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9727.6314792463018 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=1.0362500000000001 Pressure = 50608.634 Pressure trial 2: scale=1.0462500000000001 Pressure = 9318.66709 Pressure trial 3: scale=1.0562500000000001 Pressure = -38711.9162 Pressure trial 4: scale=1.0512500000000002 Pressure = -12307.95438 Pressure trial 5: scale=1.0462500000000003 Pressure = 3011.39723 Production: at most 10 blocks of 10000 steps, including the first 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 = 12762.92 K ==================================== jobs_to_run.out Jobs completed === running MPt === Melting temperature and std error: 3687.3237335999997 12757.442251324592 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=1.0462500000000003 Pressure = 40467.8405 Pressure trial 2: scale=1.0562500000000004 Pressure = -563.59359 Production: at most 10 blocks of 10000 steps, including the first 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 = 17703.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17752.123382712907 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=1.0562500000000004 Pressure = -9937.93039 Pressure trial 2: scale=1.0512500000000005 Pressure = 5716.99011 Pressure trial 3: scale=1.0537500000000004 Pressure = -11344.62545 Pressure trial 4: scale=1.0525000000000004 Pressure = 3324.27035 Production: at most 10 blocks of 10000 steps, including the first 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 = 17703.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17731.644724560501 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=1.0462500000000003 Pressure = -4454.44482 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=1.0462500000000003 Pressure = 9212.39741 Pressure trial 2: scale=1.0562500000000004 Pressure = -37793.92095 Pressure trial 3: scale=1.0512500000000005 Pressure = -15612.83586 Pressure trial 4: scale=1.0462500000000006 Pressure = 8796.84111 Pressure trial 5: scale=1.0487500000000005 Pressure = 10425.67599 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=1.0487500000000005 Pressure = 700.46991 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Pressure trial 1: scale=1.0525000000000004 Pressure = -3443.467547 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=1.0525000000000004 Pressure = 4879.51396 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=1.0525000000000004 Pressure = -2981.55451 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': 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 = 3797.77 K Uncertainty = 105.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.5773100332540 105.60007651943418 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 3797.5773100332540 105.60007651943418 possibilities: current fit 0 3797.5773100332540 105.60007651943418 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 -10.986941 0.127679 989.883731 11.517526 -63.285331 -0.00000015 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.919532 0.194772 1510.051690 11.665325 -5279.879695 0.00000000 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.63456982e-09 Both original halves agree 11100 RESOLVED 2000/1 -10.810979 0.256953 1992.133125 11.773046 20924.437610 -0.00000487 down 1.65040597e-08 P1 (1) solid solid solid 2.40276768e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.661779 0.359707 2788.769540 12.149091 -205.430153 -0.00002002 down 5.75903705e-08 P1 (1) solid solid solid 4.80775993e-09 1.02014526e-07 Both original halves agree 21100 RESOLVED 3600/1 -10.554712 0.465522 3609.150420 12.344923 10761.757792 -0.00002611 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 3600/2 -10.543743 0.466408 3616.014475 12.269801 27384.586750 -0.00003015 down 9.61862129e-08 P1 (1) solid solid solid 3.92080470e-08 1.53164379e-07 Both original halves agree 21200 RESOLVED 3600/3 -10.513114 0.464970 3604.868870 12.429490 6342.907833 -0.00002671 down 1.91489026e-07 P1 (1) solid solid solid 1.14781834e-07 2.68196217e-07 Both original halves agree 21300 RESOLVED 3600/4 -10.493243 0.468470 3632.004195 12.536674 -19.654908 -0.00002428 down 7.97826314e-07 P1 (1) solid solid solid 0.00000000e+00 1.65726321e-06 Both original halves agree 21400 RESOLVED 4000/1 -9.668313 0.514915 3992.089670 14.476221 -750.727932 0.00002575 up 6.77243490e-05 P1 (1) liquid liquid liquid 6.14141739e-05 7.40345241e-05 Both original halves agree 21100 RESOLVED 4000/2 -9.696788 0.514629 3989.870145 14.227925 11263.032010 0.00002319 up 6.40056932e-05 P1 (1) liquid liquid liquid 5.21715665e-05 7.58398198e-05 Both original halves agree 21200 RESOLVED 4000/3 -9.670362 0.514238 3986.839910 14.396141 2045.877740 0.00000856 up 7.22674394e-05 P1 (1) liquid liquid liquid 7.10587887e-05 7.34760901e-05 Both original halves agree 51300 RESOLVED 4000/4 -9.642413 0.518287 4018.230050 14.655159 -7979.033205 0.00001771 up 8.02938254e-05 P1 (1) liquid liquid liquid 7.77682415e-05 8.28194093e-05 Both original halves agree 31400 RESOLVED 4400/1 -9.619268 0.564357 4375.405805 14.365347 16799.729473 0.00004312 up 6.99567499e-05 P1 (1) liquid liquid liquid 6.96564110e-05 7.02570887e-05 Both original halves agree 11100 RESOLVED 500/1 -11.053843 0.064577 500.658672 11.379795 1729.078905 0.00000001 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.17570191e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== 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 = 3797.88 K Uncertainty = 105.49 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c3211293-8ffa-4671-98ef-6317c9a38d86/TaC/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 56 Total wall time = 4:08:35 Total seconds = 14915 Total GPU hours = 4.14 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.880278721814 STD_LMP = 105.49070480377605 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.54064840 PBE_energy_eV_per_atom = -10.59584761 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.55995837e-02 eV/atom SEM_PBE_solid = 1.54260131e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.66820011 PBE_energy_eV_per_atom = -9.75620097 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.54825135e-02 eV/atom SEM_PBE_liquid = 1.61798067e-02 eV/atom DH_LMP_raw_PBE = 0.87244829 eV/atom DH_LMP_PBE = 0.87244829 eV/atom DH_PBE = 0.83964664 eV/atom STD_DH_LMP_PBE = 2.19785176e-02 eV/atom STD_DH_PBE = 2.23550448e-02 eV/atom COV_DH_PBE_LMP = 4.90537054e-04 (eV/atom)^2 DH_raw_PBE = 0.83964664 eV/atom MT_PBE = 3655.09044208 K STD_PBE = 101.80177084 K === R2SCAN correction === N rows with R2SCAN energy = 7 MT_LMP = 3797.880278721814 STD_LMP = 105.49070480377605 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.54064840 R2SCAN_energy_eV_per_atom = -29.41087974 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.55995837e-02 eV/atom SEM_R2SCAN_solid = 1.64204828e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.67081674 R2SCAN_energy_eV_per_atom = -28.51787208 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.15806147e-02 eV/atom SEM_R2SCAN_liquid = 2.40238812e-02 eV/atom DH_LMP_raw_R2SCAN = 0.86983166 eV/atom DH_LMP_R2SCAN = 0.86983166 eV/atom DH_R2SCAN = 0.89300765 eV/atom STD_DH_LMP_R2SCAN = 2.66283673e-02 eV/atom STD_DH_R2SCAN = 2.90994695e-02 eV/atom COV_DH_R2SCAN_LMP = 7.73972647e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.89300765 eV/atom MT_R2SCAN = 3899.07187635 K STD_R2SCAN = 108.73609235 K === DFT corrections end ===