======================================================================================================= 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: 9.3485938799999992 8.7388600000002370E-003 6.6211744599999998 -4.6682984000000003 8.1004811399999994 6.6201373800000001 -4.6722684399999999 -8.0926356399999992 6.6076205199999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.456 11.456 11.445 90.000 90.000 89.886 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 7.1306204378938559E-002 -3.5713598316661738E-002 -3.5671221034789501E-002 -5.6402627766930588E-005 6.1724475685063021E-002 -6.1784882450413414E-002 5.0351753914016868E-002 5.0343413712789713E-002 5.0446592234304463E-002 In SUPER-cell, number of atoms: 128 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps ['Fe'] elements: ['Fe'] counts: [128] 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 = 6511.193270 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -39155.387400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -16578.360000 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 6511.193270 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -5079.527120 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 18798.517250 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -16634.712800 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = 890.948760 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 21796.066100 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = -11432.144540 Step reduced to 0.005 New scale = 1.0112500000000004 ============================== Iteration 3 Current scale = 1.0112500000000004 Pressure = 4041.444138 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0112500000000004 ============================== Iteration 1 Current scale = 1.0112500000000004 Pressure = 26013.590000 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = -6537.453840 Step reduced to 0.005 New scale = 1.0162500000000005 ============================== Iteration 3 Current scale = 1.0162500000000005 Pressure = 8710.821874 Step reduced to 0.0025 New scale = 1.0187500000000005 ============================== Iteration 4 Current scale = 1.0187500000000005 Pressure = 2995.398340 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/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 = 7244.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7238.6514755570415 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: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = -7836.115116 Step reduced to 0.005 New scale = 1.0137500000000006 ============================== Iteration 2 Current scale = 1.0137500000000006 Pressure = 8066.736800 Step reduced to 0.0025 New scale = 1.0162500000000005 ============================== Iteration 3 Current scale = 1.0162500000000005 Pressure = -564.496290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6964.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6982.7412195932657 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = 37.175678 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6985.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 7002.5474587159306 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0162500000000005 ============================== Iteration 1 Current scale = 1.0162500000000005 Pressure = 374.662152 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0162500000000005 ============================== Iteration 1 Current scale = 1.0162500000000005 Pressure = -3607.827889 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0162500000000005 ============================== Iteration 1 Current scale = 1.0162500000000005 Pressure = -2112.635451 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = -2616.001032 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = -3709.320600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = -1549.113073 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1888.34 K Uncertainty = 4583.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1888.3384154224200 4589.0686893474585 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 0 1 1 === Find next job to run === 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 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = 3482.511690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = 3868.589934 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps ['Fe'] elements: ['Fe'] counts: [128] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1883.48 K Uncertainty = 4512.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1883.4812595537139 4537.0498274119009 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 0 2 2 === Find next job to run === 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 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = 3882.277175 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0187500000000005 ============================== Iteration 1 Current scale = 1.0187500000000005 Pressure = -1692.897427 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1904.15 K Uncertainty = 45.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1903.8131648699082 45.543646995266698 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 3 1 4 2000 0 4 4 current fit 1 1903.8131648699082 45.543646995266698 possibilities: current fit 0 1903.8131648699082 45.543646995266698 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 -8.332872 0.129848 1008.483670 12.019631 -2809.945168 -0.00000055 down 2.400e-08 1500/1 -8.239615 0.193923 1506.134815 12.004442 11686.553755 -0.00000221 down 1.010e-07 1750/1 -8.178326 0.225303 1749.856965 12.176755 4762.536746 -0.00001209 down 6.020e-08 1750/2 -8.173999 0.225282 1749.688760 12.121218 9161.436795 -0.00000628 down 7.950e-08 1750/3 -8.181907 0.226165 1756.551345 12.114249 10029.591680 -0.00000538 down 1.740e-07 1750/4 -8.180942 0.226509 1759.220125 12.103053 11729.334815 -0.00000512 down 3.660e-08 1875/1 -7.973101 0.240835 1870.485610 12.646622 3573.537261 0.00000652 up 3.450e-05 1875/2 -8.146223 0.240752 1869.839060 12.185214 10236.245075 -0.00000523 down 5.480e-09 1875/3 -8.139785 0.241338 1874.396435 12.282740 2039.613625 -0.00001263 down 8.790e-08 1875/4 -8.146060 0.245426 1906.144510 12.293415 437.599989 -0.00001664 down 3.490e-07 2000/1 -7.937689 0.255693 1985.885635 12.884209 -6458.117630 0.00000241 up 4.100e-05 2000/2 -7.939440 0.259381 2014.527145 12.917670 -9093.145140 0.00000215 up 3.730e-05 2000/3 -7.943850 0.258458 2007.360740 12.874102 -6555.889797 0.00000261 up 5.250e-05 2000/4 -7.944341 0.256079 1988.882425 12.852055 -4544.324018 0.00000265 up 5.470e-05 500/1 -8.404329 0.063734 495.002799 11.936815 -207.643226 0.00000028 up 2.250e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 3 | 1 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1903.93 K Uncertainty = 45.64 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 43 Total wall time = 38:42:24 Total seconds = 139344 Total GPU hours = 38.71 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1903.9313556200207 STD_LMP = 45.63987693820737 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.15546451 PBE_energy_eV_per_atom = -7.77914222 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.95087367 PBE_energy_eV_per_atom = -7.61570180 DH_LMP_raw_PBE = 0.20459084 eV/atom DH_LMP_PBE = 0.17022459 eV/atom DH_PBE = 0.12907418 eV/atom Cp_solid_PBE = 1.93133318e-04 eV/atom/K Cp_liquid_PBE = 2.07806250e-04 eV/atom/K Cp_avg_PBE = 2.00469784e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.16344043 eV/atom MT_PBE = 1443.67142751 K