======================================================================================================= 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/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps ['C', 'N', 'Ta'] elements: ['C', 'N', 'Ta'] counts: [16, 16, 32] 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 = -47803.426000 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -14868.562369 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 21801.177590 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 3029.723330 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 = 31711.880400 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -44105.049500 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -5600.856990 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 31713.059000 Step reduced to 0.0025 New scale = 0.9949999999999999 ============================== Iteration 5 Current scale = 0.9949999999999999 Pressure = 13343.349380 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 = 25379.763500 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -45916.735000 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -12175.394890 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 24715.045400 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 4971.396380 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 37146.895900 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -34488.926200 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 1257.419800 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/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 = 6622.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.6960750878734 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: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 78971.504400 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 19117.973800 New scale = 1.025 ============================== Iteration 3 Current scale = 1.025 Pressure = -57435.933400 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -28820.584700 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 4454.927000 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/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 = 9745.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9752.5871003087759 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 75995.259000 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 3588.100220 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12750.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.704471154440 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 60794.857400 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 38857.250920 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -32971.281940 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 19036.347380 Step reduced to 0.0025 New scale = 1.0425000000000002 ============================== Iteration 5 Current scale = 1.0425000000000002 Pressure = 19802.213809 New scale = 1.0450000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17737.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17675.597908956661 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -32988.298922 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -28483.301230 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -1090.782350 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16665.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16698.782832195215 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 5935.310180 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -43087.412990 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -17367.597810 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -4538.685942 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 11760.290720 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 3920.648680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -28047.368910 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = 16234.080130 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = 3993.037580 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -8865.820220 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 19773.779730 Step reduced to 0.0025 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = 26177.584600 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -6464.364410 Step reduced to 0.00125 New scale = 1.0437500000000002 ============================== Iteration 5 Current scale = 1.0437500000000002 Pressure = 17909.402820 Step reduced to 0.000625 New scale = 1.0443750000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0443750000000003 ============================== Iteration 1 Current scale = 1.0443750000000003 Pressure = 7984.920130 New scale = 1.0543750000000003 ============================== Iteration 2 Current scale = 1.0543750000000003 Pressure = -29586.303910 Step reduced to 0.005 New scale = 1.0493750000000004 ============================== Iteration 3 Current scale = 1.0493750000000004 Pressure = -12162.528450 New scale = 1.0443750000000005 ============================== Iteration 4 Current scale = 1.0443750000000005 Pressure = 51400.156700 Step reduced to 0.0025 New scale = 1.0468750000000004 ============================== Iteration 5 Current scale = 1.0468750000000004 Pressure = 16587.017691 New scale = 1.0493750000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0493750000000004 ============================== Iteration 1 Current scale = 1.0493750000000004 Pressure = -25813.862120 Step reduced to 0.005 New scale = 1.0443750000000005 ============================== Iteration 2 Current scale = 1.0443750000000005 Pressure = 14336.423220 Step reduced to 0.0025 New scale = 1.0468750000000004 ============================== Iteration 3 Current scale = 1.0468750000000004 Pressure = 11448.929790 New scale = 1.0493750000000004 ============================== Iteration 4 Current scale = 1.0493750000000004 Pressure = -34114.598609 Step reduced to 0.00125 New scale = 1.0481250000000004 ============================== Iteration 5 Current scale = 1.0481250000000004 Pressure = -8707.633349 New scale = 1.0468750000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.52 K Uncertainty = 106.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.5189028395489 106.95461505713300 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 4 4 current fit 1 4199.5189028395489 106.95461505713300 possibilities: current fit 0 4199.5189028395489 106.95461505713300 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 -10.934783 0.127599 994.922679 11.349123 -1543.646307 0.00000042 up 4.720e-09 Pmm2 (25) 1500/1 -10.874048 0.194453 1516.195785 11.492062 -555.894888 -0.00000069 down 8.300e-11 Pmm2 (25) 2000/1 -10.804958 0.254426 1983.821935 11.653096 2618.306989 0.00000007 up 5.890e-09 P1 (1) 2800/1 -10.643338 0.359536 2803.390710 12.052318 -4149.031209 -0.00000644 down 2.730e-08 P1 (1) 3600/1 -10.515353 0.459561 3583.316610 12.446253 -3387.205725 0.00000023 up 1.330e-07 P1 (1) 4000/1 -10.382031 0.508176 3962.373915 12.760942 4048.570698 0.00000308 up 2.710e-07 P1 (1) 4000/2 -10.422920 0.513331 4002.568690 12.628372 -313.503133 -0.00000183 down 1.440e-07 P1 (1) 4000/3 -10.391892 0.525361 4096.370220 12.785445 -9179.391570 -0.00001694 down 5.260e-07 P1 (1) 4000/4 -10.487489 0.523199 4079.516310 12.488785 3197.363589 -0.00002254 down 2.320e-07 P1 (1) 4400/1 -9.822996 0.549608 4285.429510 14.589165 19981.781425 0.00002905 up 9.090e-05 P1 (1) 4400/2 -9.888162 0.552692 4309.475905 13.763849 67312.947300 0.00006889 up 4.110e-05 P1 (1) 4400/3 -9.840487 0.560995 4374.217290 14.787699 11670.353307 0.00001049 up 8.880e-05 P1 (1) 4400/4 -9.837513 0.554527 4323.788325 14.376606 24776.289603 0.00004396 up 5.850e-05 P1 (1) 500/1 -10.998580 0.063755 497.115479 11.184184 3519.400918 0.00000013 up 6.840e-09 Pmm2 (25) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.37 K Uncertainty = 106.70 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c3c8e6c0-0384-4375-8708-3d33ea23a453/C16N16Ta32/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 70 Total wall time = 14:27:29 Total seconds = 52049 Total GPU hours = 14.46 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4199.369668136063 STD_LMP = 106.69572700669755 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.41781445 PBE_energy_eV_per_atom = -10.44529563 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.82588965 PBE_energy_eV_per_atom = -9.90121201 DH_LMP_raw_PBE = 0.59192480 eV/atom DH_LMP_PBE = 0.52625622 eV/atom DH_PBE = 0.47841503 eV/atom Cp_solid_PBE = 1.64171463e-04 eV/atom/K Cp_liquid_PBE = 1.64171463e-04 eV/atom/K Cp_avg_PBE = 1.64171463e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.54408362 eV/atom MT_PBE = 3817.61108572 K