======================================================================================================= 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: -9.1347508400000006 -2.0000000000000000E-008 5.6524885400000002 4.5673733800000003 -7.9109247399999996 5.6524885400000002 4.5673774600000003 7.9109247599999994 5.6524885400000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.742 10.742 10.742 94.858 94.858 94.858 In UNIT-cell, number of atoms: 3 total: 3 Inverse Matrix is: -7.2981373914153422E-002 3.6490687095457573E-002 3.6490686818695849E-002 1.8819797623176993E-008 -6.3203745483864163E-002 6.3203726664066540E-002 5.8971076363001931E-002 5.8971076363001945E-002 5.8971076363001945E-002 In SUPER-cell, number of atoms: 72 total: 72 POSCAR_STRCT atoms = 72 Accepted radius = 11 with 72 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps ['Ti'] elements: ['Ti'] counts: [72] solid atom IDs: 1:72 liquid atom IDs: 73:144 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 = 7007.673440 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -18525.449100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5923.950610 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 7007.689110 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 517.697585 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 = 23593.893200 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -4493.479350 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 8732.400720 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = -14669.377100 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 3 Current scale = 1.0175000000000003 Pressure = -3539.956365 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 12456.529760 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -11248.921030 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -1103.178400 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/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 = 7257.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7231.0320431688369 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -5416.003601 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 2 Current scale = 1.0175000000000005 Pressure = 8485.238923 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 1798.153181 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/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 = 7270.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7265.2458834755325 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 3087.660605 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/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 = 7021.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 6994.0957297004479 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -595.971226 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 1344.586300 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 1684.2868780740905 STD_LMP = 50.02317062002636 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.63305182 PBE_energy_eV_per_atom = -7.58928393 N_solid_PBE = 8 SEM_lammps_solid_PBE = 1.92407741e-03 eV/atom SEM_PBE_solid = 3.46854369e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.56736910 PBE_energy_eV_per_atom = -7.52804545 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.36700435e-02 eV/atom SEM_PBE_liquid = 2.38764080e-02 eV/atom DH_LMP_raw_PBE = 0.06568273 eV/atom DH_LMP_PBE = 0.04070216 eV/atom DH_PBE = 0.03625792 eV/atom STD_DH_LMP_PBE = 2.37481164e-02 eV/atom STD_DH_PBE = 2.41270316e-02 eV/atom COV_DH_PBE_LMP = 5.71210562e-04 (eV/atom)^2 Cp_solid_PBE = 1.18426389e-04 eV/atom/K Cp_liquid_PBE = 6.02507407e-04 eV/atom/K Cp_avg_PBE = 1.77639583e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.06123848 eV/atom MT_PBE = 1500.38069254 K STD_PBE = 149.94218905 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1684.2868780740905 STD_LMP = 50.02317062002636 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.63305182 R2SCAN_energy_eV_per_atom = -12.68357802 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 1.92407741e-03 eV/atom SEM_R2SCAN_solid = 3.05696825e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.56736910 R2SCAN_energy_eV_per_atom = -12.61554447 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.36700435e-02 eV/atom SEM_R2SCAN_liquid = 2.58830943e-02 eV/atom DH_LMP_raw_R2SCAN = 0.06568273 eV/atom DH_LMP_R2SCAN = 0.04070216 eV/atom DH_R2SCAN = 0.04305298 eV/atom STD_DH_LMP_R2SCAN = 2.37481164e-02 eV/atom STD_DH_R2SCAN = 2.60629934e-02 eV/atom COV_DH_R2SCAN_LMP = 6.17950584e-04 (eV/atom)^2 Cp_solid_R2SCAN = 1.18426389e-04 eV/atom/K Cp_liquid_R2SCAN = 6.02507407e-04 eV/atom/K Cp_avg_R2SCAN = 1.77639583e-04 eV/atom/K DeltaT_R2SCAN = 140.62 K DH_raw_R2SCAN = 0.06803355 eV/atom MT_R2SCAN = 1781.56561475 K STD_R2SCAN = 89.06654154 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 1587.796675 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -1284.943382 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 1353.456206 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -1361.692777 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1688.12 K Uncertainty = 6809.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1688.1220440000002 6804.8657322213285 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 1 3 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: 1 MD duplicate(s) at 1875.0000000000000 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -3325.816767 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -1515.900100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = -800.518019 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 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -39.471829 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1685.53 K Uncertainty = 1538.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1685.5348541283840 1542.0022947950190 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 1 3 4 1875 0 1 1 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 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -2509.603745 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -2424.843292 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -3075.956468 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1684.32 K Uncertainty = 50.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1684.1925516783660 49.996949829700412 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 1 3 4 1875 0 4 4 2000 0 1 1 current fit 1 1684.1925516783660 49.996949829700412 possibilities: current fit 1 1684.1789827437776 49.778495962243042 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 -7.695013 0.126246 983.514103 17.885792 -2956.026189 0.00000089 up 2.770e-07 P1 (1) 1500/1 -7.641037 0.192264 1497.824370 17.971989 5419.740210 -0.00000016 down 9.970e-08 P1 (1) 1500/2 -7.643044 0.194042 1511.669285 17.967668 4689.216600 -0.00000118 down 5.660e-08 P1 (1) 1500/3 -7.640982 0.191791 1494.135825 17.967664 5576.966495 -0.00000103 down 5.270e-07 P1 (1) 1500/4 -7.643103 0.193124 1504.522605 17.984474 4928.277620 -0.00000469 down 1.260e-07 P1 (1) 1625/1 -7.624439 0.207735 1618.347480 18.066448 2453.195583 -0.00000890 down 2.680e-07 P1 (1) 1625/2 -7.626570 0.207546 1616.875645 18.039401 3984.421310 -0.00000214 down 1.120e-07 P1 (1) 1625/3 -7.616456 0.213155 1660.571555 18.102115 839.277449 -0.00001119 down 2.130e-05 P1 (1) 1625/4 -7.626892 0.211426 1647.101545 18.065289 2745.939010 -0.00000398 down 3.170e-07 P1 (1) 1750/1 -7.509687 0.225753 1758.716395 18.353532 1245.302613 0.00000067 up 4.270e-05 P1 (1) 1750/2 -7.517471 0.226180 1762.042050 18.386612 199.297844 -0.00000285 down 5.660e-05 P1 (1) 1750/3 -7.608405 0.223709 1742.790035 18.073096 6389.770760 -0.00000080 down 3.920e-07 P1 (1) 1750/4 -7.592724 0.224877 1751.889935 18.183089 312.066998 -0.00001263 down 2.280e-05 P1 (1) 1875/1 -7.494870 0.241744 1883.294685 18.435533 1531.371126 -0.00000055 down 4.260e-05 P1 (1) 1875/2 -7.508609 0.242648 1890.333905 18.423161 33.218823 -0.00000177 down 3.640e-05 P1 (1) 1875/3 -7.483761 0.238604 1858.826310 18.448809 1983.974958 0.00000240 up 5.510e-05 P1 (1) 1875/4 -7.486002 0.237272 1848.455785 18.438480 1866.142175 -0.00000121 down 3.850e-05 P1 (1) 2000/1 -7.476551 0.258897 2016.924090 18.470017 3756.175994 0.00000485 up 4.750e-05 P1 (1) 500/1 -7.781248 0.063337 493.422565 17.442150 -551.149737 0.00000031 up 1.360e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 1 | 3 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1684.29 K Uncertainty = 50.02 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 49 Total wall time = 1:48:10 Total seconds = 6490 Total GPU hours = 1.80 ====================================