======================================================================================================= 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/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps ['C', 'N', 'Ta'] elements: ['C', 'N', 'Ta'] 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 = -50502.355000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -15395.740200 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 21124.944420 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 2191.514783 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9924999999999999 ============================== Iteration 1 Current scale = 0.9924999999999999 Pressure = 30451.372800 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -46020.195200 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -8389.420201 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 30460.151000 Step reduced to 0.0025 New scale = 0.9949999999999999 ============================== Iteration 5 Current scale = 0.9949999999999999 Pressure = 11373.768200 New scale = 0.9974999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999998 ============================== Iteration 1 Current scale = 0.9974999999999998 Pressure = 30976.567670 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -39020.194500 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -10226.503580 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 30483.026760 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 10336.382750 New scale = 1.0025 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 96474.348800 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = 50250.345370 New scale = 1.0225 ============================== Iteration 3 Current scale = 1.0225 Pressure = -26807.948270 Step reduced to 0.005 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = -19377.851370 New scale = 1.0125000000000002 ============================== Iteration 5 Current scale = 1.0125000000000002 Pressure = 22209.460170 Step reduced to 0.0025 New scale = 1.0150000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/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 = 6626.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6645.2136792278488 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 99914.949700 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 70155.217310 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 31434.156190 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -23590.630350 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = -13063.708910 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/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 = 9748.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9735.9124341941206 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 59689.159200 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 30624.511400 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 15679.711620 New scale = 1.0650000000000004 ============================== Iteration 4 Current scale = 1.0650000000000004 Pressure = -26636.802177 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 5 Current scale = 1.0600000000000005 Pressure = -13398.886800 New scale = 1.0550000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/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 = 14307.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14265.949230765453 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 40875.439700 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 343.246221 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13776.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13754.231122180632 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 14028.015120 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -25816.274150 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -8726.653430 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 12644.769842 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -17113.851130 Step reduced to 0.00125 New scale = 1.0462500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 9764.315950 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -11350.049617 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = -11062.558980 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = 5011.919640 Step reduced to 0.0025 New scale = 1.0487500000000007 ============================== Iteration 5 Current scale = 1.0487500000000007 Pressure = -13362.416131 Step reduced to 0.00125 New scale = 1.0475000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 126.154310 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 7660.244500 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -24283.509720 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = -567.493300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -2340.895790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = 6619.997710 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = -9554.762250 Step reduced to 0.005 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = -16445.313400 New scale = 1.060000000000001 ============================== Iteration 4 Current scale = 1.060000000000001 Pressure = -6759.712060 New scale = 1.055000000000001 ============================== Iteration 5 Current scale = 1.055000000000001 Pressure = 4852.966230 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.14 K Uncertainty = 107.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.3864128291034 107.83335896356745 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3399.3864128291034 107.83335896356745 possibilities: current fit 0 3399.3864128291034 107.83335896356745 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 -10.934953 0.128370 1000.935641 11.356485 -1750.036408 -0.00000015 down 1.550e-08 Pmm2 (25) 1500/1 -10.869275 0.191598 1493.935625 11.536564 -8026.458197 0.00000146 up 4.330e-08 P1 (1) 2000/1 -10.738721 0.253463 1976.315810 11.681877 21929.172380 -0.00000282 down 3.460e-08 P1 (1) 2800/1 -10.699588 0.358455 2794.964600 11.815784 21805.578835 -0.00003437 down 2.090e-07 P1 (1) 3200/1 -10.501571 0.420595 3279.486905 12.763276 -64032.221450 -0.00004194 down 1.560e-08 P1 (1) 3200/2 -10.366490 0.410969 3204.431905 13.248306 -47885.660750 -0.00002241 down 1.680e-06 P1 (1) 3200/3 -10.452814 0.423954 3305.677105 12.884685 -56336.732350 -0.00003545 down 5.950e-07 P1 (1) 3200/4 -10.587014 0.419277 3269.212230 12.172232 8857.827175 -0.00003781 down 1.250e-07 P1 (1) 3600/1 -10.025159 0.457007 3563.402830 14.150727 419.060780 0.00001375 up 2.280e-05 P1 (1) 3600/2 -10.152775 0.459552 3583.245870 13.848014 -5005.061907 -0.00000431 down 2.230e-05 P1 (1) 3600/3 -9.989489 0.459278 3581.104115 14.090798 17354.499540 0.00002935 up 2.450e-05 P1 (1) 3600/4 -9.969967 0.452624 3529.227525 14.225906 7424.101070 0.00003106 up 2.870e-05 P1 (1) 500/1 -10.999386 0.064070 499.566379 11.181800 4546.718636 0.00000003 up 1.210e-11 Pmm2 (25) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.30 K Uncertainty = 107.39 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8885adb2-9f93-4468-b495-b49c2e2d0436/C16N16Ta32/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 64 Total wall time = 13:04:38 Total seconds = 47078 Total GPU hours = 13.08 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3399.2966344282163 STD_LMP = 107.38773649746794 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.50773711 PBE_energy_eV_per_atom = -10.50530571 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.02721113 PBE_energy_eV_per_atom = -10.05185046 DH_LMP_raw_PBE = 0.48052598 eV/atom DH_LMP_PBE = 0.41359061 eV/atom DH_PBE = 0.38651988 eV/atom Cp_solid_PBE = 1.67338427e-04 eV/atom/K Cp_liquid_PBE = 1.67338427e-04 eV/atom/K Cp_avg_PBE = 1.67338427e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.45345525 eV/atom MT_PBE = 3176.80266670 K