======================================================================================================= 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: 6.3969245100000007 4.5233118599999997 -8.3098492800000017 -6.3969245599999995 9.0466237199999995 0.0000000000000000 6.3969245700000004 4.5233118599999997 8.3098533600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.421 11.080 11.421 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.2108386261584684E-002 -5.2108373469408539E-002 5.2108360677232388E-002 3.6846167827426522E-002 7.3692317333597254E-002 3.6846149736570022E-002 -6.0169548444249599E-002 1.8812023745468647E-010 6.0169548068009136E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps ['Pd'] elements: ['Pd'] counts: [96] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5231.882190 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -30205.800900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -12864.829700 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5231.877450 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -3930.074213 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 26583.544700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -8735.097950 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 8032.529940 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = -532.024957 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 58553.074400 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 22721.283580 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -7660.871312 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 6368.601524 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -808.874318 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 24895.434920 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -522.738401 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7252.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7256.7630321821061 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -8479.200670 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 5817.471370 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -1647.400499 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7290.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7297.2403860479981 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 6823.628100 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -18737.207390 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -7636.848890 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 6859.047700 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = -155.451242 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7015.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7027.4553248981865 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -1929.478646 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1188.830012 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1851.145438 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -2566.730476 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -8967.734340 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 5356.746584 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -3028.885338 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1568.651260 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 2 | 2 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1559.53 K Uncertainty = 252.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1558.7352608094775 252.11578291056554 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 2 2 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 2109.898627 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 5757.680083 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -20056.941920 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -7680.497728 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 4723.158805 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 4118.360751 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 2 | 2 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1624.65 K Uncertainty = 40.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1624.8023975993615 40.112281769091794 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 2 2 4 1750 0 4 4 2000 0 1 1 current fit 1 1624.8023975993615 40.112281769091794 possibilities: current fit 0 1624.8023975993615 40.112281769091794 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 ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------ 1000/1 -5.053066 0.129133 1004.243968 16.164806 -3130.702293 0.00000066 up 5.360e-08 P1 (1) 1500/1 -4.954236 0.193644 1505.938340 16.712830 -7350.771635 -0.00001806 down 9.610e-07 P1 (1) 1500/2 -4.912815 0.196946 1531.615955 16.951291 -7354.062980 -0.00000661 down 2.110e-06 P1 (1) 1500/3 -4.966706 0.192542 1497.366270 16.491355 7371.269687 -0.00001713 down 6.470e-08 P1 (1) 1500/4 -4.976653 0.193299 1503.254245 16.369048 13910.757700 -0.00001411 down 9.480e-08 P1 (1) 1625/1 -4.947525 0.209750 1631.195280 16.580887 8157.676760 -0.00001348 down 9.970e-08 1625/2 -4.778201 0.204901 1593.479610 17.654869 126.243144 0.00001015 up 2.750e-05 P1 (1) 1625/3 -4.760947 0.207670 1615.019565 17.876248 -6871.497789 0.00000510 up 3.200e-05 P1 (1) 1625/4 -4.929427 0.212251 1650.641725 16.782245 -907.833058 -0.00001537 down 1.580e-07 P1 (1) 1750/1 -4.737446 0.222435 1729.837840 18.040312 -6429.193425 0.00000564 up 3.830e-05 P1 (1) 1750/2 -4.737968 0.226356 1760.335300 18.068498 -9261.700315 0.00000569 up 3.890e-05 P1 (1) 1750/3 -4.738313 0.226098 1758.329200 18.096258 -11064.817610 0.00000749 up 3.630e-05 P1 (1) 1750/4 -4.750465 0.226753 1763.423995 17.985471 -9615.057840 0.00000644 up 3.600e-05 P1 (1) 2000/1 -4.683275 0.254837 1981.825295 18.433788 -8752.111177 0.00000776 up 5.220e-05 P1 (1) 500/1 -5.126393 0.063421 493.216366 15.735651 3094.824650 0.00000015 up 3.390e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 2 | 2 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1624.69 K Uncertainty = 40.09 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/76e07626-5b5d-4210-b447-6d235c82078e/Pd/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 53 Total wall time = 1:40:05 Total seconds = 6005 Total GPU hours = 1.67 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1624.689330711556 STD_LMP = 40.09424042363453 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.95399437 PBE_energy_eV_per_atom = -5.01881141 N_solid_PBE = 6 SEM_lammps_solid_PBE = 8.40476930e-03 eV/atom SEM_PBE_solid = 8.56404560e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.74614376 PBE_energy_eV_per_atom = -4.82440150 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 5.72212028e-03 eV/atom SEM_PBE_liquid = 4.17088658e-03 eV/atom DH_LMP_raw_PBE = 0.20785062 eV/atom DH_LMP_PBE = 0.19577202 eV/atom DH_PBE = 0.18233131 eV/atom STD_DH_LMP_PBE = 1.01677336e-02 eV/atom STD_DH_PBE = 9.52571110e-03 eV/atom COV_DH_PBE_LMP = 9.35612432e-05 (eV/atom)^2 Cp_solid_PBE = 4.83143750e-05 eV/atom/K Cp_liquid_PBE = 2.43628333e-04 eV/atom/K Cp_avg_PBE = 7.24715625e-05 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.19440990 eV/atom MT_PBE = 1513.14640968 K STD_PBE = 42.62791727 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1624.689330711556 STD_LMP = 40.09424042363453 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.95399437 R2SCAN_energy_eV_per_atom = -22.72976130 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 8.40476930e-03 eV/atom SEM_R2SCAN_solid = 9.44984697e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.74614376 R2SCAN_energy_eV_per_atom = -22.52459760 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 5.72212028e-03 eV/atom SEM_R2SCAN_liquid = 4.66094983e-03 eV/atom DH_LMP_raw_R2SCAN = 0.20785062 eV/atom DH_LMP_R2SCAN = 0.19577202 eV/atom DH_R2SCAN = 0.19308510 eV/atom STD_DH_LMP_R2SCAN = 1.01677336e-02 eV/atom STD_DH_R2SCAN = 1.05367956e-02 eV/atom COV_DH_R2SCAN_LMP = 1.04394296e-04 (eV/atom)^2 Cp_solid_R2SCAN = 4.83143750e-05 eV/atom/K Cp_liquid_R2SCAN = 2.43628333e-04 eV/atom/K Cp_avg_R2SCAN = 7.24715625e-05 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.20516370 eV/atom MT_R2SCAN = 1602.39090803 K STD_R2SCAN = 44.20313386 K === DFT corrections end ===