======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps ['C', 'N', 'Th'] elements: ['C', 'N', 'Th'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 114015.581900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 70008.645000 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 30573.665600 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -5300.042500 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 5 Current scale = 1.0250000000000001 Pressure = 12291.375910 Step reduced to 0.0025 New scale = 1.0275 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 24882.365500 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -9439.380943 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 6719.789780 Step reduced to 0.0025 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -1403.652420 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 32998.294610 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 8956.009400 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = -18278.416770 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -11820.558858 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = 5324.308920 Step reduced to 0.0025 New scale = 1.0475000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 26143.901810 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 3216.203290 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- 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 = 6609.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.1227871274314 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 ... Using closest available scale or default: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 34544.012400 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 16508.747900 New scale = 1.0775000000000003 ============================== Iteration 3 Current scale = 1.0775000000000003 Pressure = -8046.416814 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 4 Current scale = 1.0725000000000005 Pressure = 3404.825930 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- 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 = 9706.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.7685091045314 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 ... Using closest available scale or default: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 20800.450550 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = 6537.342780 New scale = 1.0925000000000005 ============================== Iteration 3 Current scale = 1.0925000000000005 Pressure = -1918.958730 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- 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 = 14278.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14272.719605943836 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 ... Using closest available scale or default: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 17483.795030 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -1821.101250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- 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 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14409.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14367.065509349064 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = -3797.987959 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 802.110380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 9531.986210 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -7438.174100 Step reduced to 0.005 New scale = 1.0775000000000006 ============================== Iteration 3 Current scale = 1.0775000000000006 Pressure = 2777.719060 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = 2626.733004 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0825000000000005 ============================== Iteration 1 Current scale = 1.0825000000000005 Pressure = 11646.614660 New scale = 1.0925000000000005 ============================== Iteration 2 Current scale = 1.0925000000000005 Pressure = -10146.862771 Step reduced to 0.005 New scale = 1.0875000000000006 ============================== Iteration 3 Current scale = 1.0875000000000006 Pressure = 318.762909 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0875000000000006 ============================== Iteration 1 Current scale = 1.0875000000000006 Pressure = -6112.140490 Step reduced to 0.005 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = 3964.627770 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.59 K Uncertainty = 106.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.5276153014861 106.58266349234114 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.5276153014861 106.58266349234114 possibilities: current fit 0 2997.5276153014861 106.58266349234114 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 -8.884562 0.127122 991.198835 18.810185 1175.449327 -0.00000005 down 1.660e-08 Pm (6) 1500/1 -8.771113 0.193562 1509.248935 19.193278 4453.472344 -0.00000110 down 7.390e-08 P1 (1) 2000/1 -8.687722 0.260644 2032.306705 19.447024 8788.092694 -0.00000713 down 2.490e-08 P1 (1) 2800/1 -8.564600 0.360557 2811.350390 20.243867 -6558.053005 -0.00002077 down 1.070e-07 P1 (1) 2800/2 -8.496233 0.366394 2856.864825 20.733084 -8067.367269 -0.00000861 down 1.030e-07 P1 (1) 2800/3 -8.546206 0.355960 2775.508625 20.039832 5339.228368 -0.00000741 down 4.800e-07 P1 (1) 2800/4 -8.429833 0.360110 2807.869970 21.211522 -4003.384124 -0.00000574 down 6.060e-07 P1 (1) 3200/1 -8.153151 0.404979 3157.721885 23.016289 2432.349681 0.00001035 up 4.110e-05 P1 (1) 3200/2 -8.123942 0.404467 3153.729710 23.051513 10173.002123 0.00001974 up 3.600e-05 P1 (1) 3200/3 -8.168245 0.411258 3206.680640 22.892308 5085.403257 -0.00000064 down 5.350e-05 P1 (1) 3200/4 -8.209137 0.409823 3195.496730 22.210642 10465.675455 0.00001487 up 4.260e-06 P1 (1) 3600/1 -8.060591 0.461707 3600.045960 23.779313 3137.226870 0.00000879 up 7.500e-05 P1 (1) 500/1 -8.967315 0.063091 491.934117 18.555830 -1179.422933 0.00000022 up 7.390e-09 Pmm2 (25) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.61 K Uncertainty = 106.42 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1d18a5d5-b775-449b-9073-816360de2330/C16N16Th32/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 49 Total wall time = 3:46:30 Total seconds = 13590 Total GPU hours = 3.77 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.60973551875 STD_LMP = 106.42105538835567 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.50310410 PBE_energy_eV_per_atom = -8.56671064 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.14107012 PBE_energy_eV_per_atom = -8.23246337 DH_LMP_raw_PBE = 0.36203398 eV/atom DH_LMP_PBE = 0.28325551 eV/atom DH_PBE = 0.25546880 eV/atom Cp_solid_PBE = 2.01289326e-04 eV/atom/K Cp_liquid_PBE = 1.92603027e-04 eV/atom/K Cp_avg_PBE = 1.96946177e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.33424727 eV/atom MT_PBE = 2703.55111550 K