======================================================================================================= 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: 5.3325304300000003 7.5413357399999992 6.1574740000000006 2.6662681999999998 -7.5413357399999992 7.6968455000000002 9.7763100999999999 -2.5137785799999999 -4.6181084999999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.101 11.101 11.101 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.9778710118860902E-002 1.4206690886839499E-002 7.6716057696064197E-002 6.4292140005095921E-002 -6.2282981906894963E-002 -1.8082145218313500E-002 4.9213395720958224E-002 6.3977414437245694E-002 -4.4292056148862405E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps ['Si', 'C'] elements: ['Si', 'C'] counts: [66, 66] 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 = 2141.441312 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22566.067200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -36178.711500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6868.336730 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 22566.046500 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 7475.132490 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 13987.592310 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -44191.596400 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -16399.849930 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 13937.701410 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = -1475.901790 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 21418.593770 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -36153.473600 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -7019.220380 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 25760.890600 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 5586.998761 New scale = 1.0125000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 6616.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6637.1692868985992 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 69663.117000 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -12745.207160 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 26804.821000 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 25446.303000 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = -25657.658770 Step reduced to 0.00125 New scale = 1.0212500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 9716.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9733.8672019560563 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: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 151225.076000 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 119458.227400 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = 93694.585460 New scale = 1.0512500000000005 ============================== Iteration 4 Current scale = 1.0512500000000005 Pressure = 77187.977000 New scale = 1.0612500000000005 ============================== Iteration 5 Current scale = 1.0612500000000005 Pressure = 63683.501500 New scale = 1.0712500000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 14286.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14261.725591254431 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: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 98823.068900 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 77403.995300 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = -14979.636000 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 4 Current scale = 1.0362500000000006 Pressure = 68851.028940 Step reduced to 0.0025 New scale = 1.0387500000000005 ============================== Iteration 5 Current scale = 1.0387500000000005 Pressure = 57504.763800 New scale = 1.0412500000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 14372.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14402.591322149550 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: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 28303.644000 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = -50115.134800 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = -47378.018600 New scale = 1.0212500000000007 ============================== Iteration 4 Current scale = 1.0212500000000007 Pressure = 41920.216000 Step reduced to 0.0025 New scale = 1.0237500000000006 ============================== Iteration 5 Current scale = 1.0237500000000006 Pressure = 16812.119000 New scale = 1.0262500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0262500000000006 ============================== Iteration 1 Current scale = 1.0262500000000006 Pressure = -34313.025340 Step reduced to 0.005 New scale = 1.0212500000000007 ============================== Iteration 2 Current scale = 1.0212500000000007 Pressure = -3947.698033 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0212500000000007 ============================== Iteration 1 Current scale = 1.0212500000000007 Pressure = -13233.362720 Step reduced to 0.005 New scale = 1.0162500000000008 ============================== Iteration 2 Current scale = 1.0162500000000008 Pressure = 1612.720700 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 85101.261900 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = 10969.883410 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = 31955.647600 New scale = 1.0712500000000005 ============================== Iteration 4 Current scale = 1.0712500000000005 Pressure = 19260.274300 New scale = 1.0812500000000005 ============================== Iteration 5 Current scale = 1.0812500000000005 Pressure = -884.476593 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0812500000000005 ============================== Iteration 1 Current scale = 1.0812500000000005 Pressure = 16832.347900 New scale = 1.0912500000000005 ============================== Iteration 2 Current scale = 1.0912500000000005 Pressure = 12530.866700 New scale = 1.1012500000000005 ============================== Iteration 3 Current scale = 1.1012500000000005 Pressure = -2254.519180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1012500000000005 ============================== Iteration 1 Current scale = 1.1012500000000005 Pressure = -7619.837840 Step reduced to 0.005 New scale = 1.0962500000000006 ============================== Iteration 2 Current scale = 1.0962500000000006 Pressure = -5112.149160 New scale = 1.0912500000000007 ============================== Iteration 3 Current scale = 1.0912500000000007 Pressure = 4297.764840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 2997.33 K Uncertainty = 106.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.0921240684556 106.46996693367734 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 2997.0921240684556 106.46996693367734 possibilities: current fit 0 2997.0921240684556 106.46996693367734 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 -7.992209 0.128107 994.845122 10.543223 -5803.437575 0.00000044 up 3.330e-08 P1 (1) 1500/1 -7.926168 0.194459 1510.121135 10.603577 298.960668 -0.00000037 down 1.100e-08 P1 (1) 2000/1 -7.854774 0.257245 1997.700670 10.654516 8887.036005 -0.00000033 down 4.670e-08 P1 (1) 2800/1 -7.736570 0.359979 2795.508355 10.745848 22483.720100 -0.00000110 down 3.030e-08 P1 (1) 2800/2 -7.606990 0.358811 2786.433650 10.909319 19295.019200 -0.00000682 down 8.440e-08 P1 (1) 2800/3 -7.711019 0.367079 2850.641985 10.815199 14913.232300 -0.00000571 down 4.360e-08 P1 (1) 2800/4 -7.672336 0.366311 2844.677620 10.925222 1250.217179 -0.00000189 down 6.790e-08 P1 (1) 3200/1 -6.638175 0.413226 3209.012815 13.587962 19372.891365 0.00001175 up 1.060e-04 P1 (1) 3200/2 -6.598573 0.413801 3213.478040 14.211906 10191.287965 0.00000651 up 1.490e-04 P1 (1) 3200/3 -6.575819 0.406668 3158.079245 14.491451 8037.855694 0.00000596 up 1.610e-04 P1 (1) 3200/4 -6.589034 0.417335 3240.922220 14.388367 10045.395355 0.00000401 up 1.220e-04 P1 (1) 3600/1 -6.478099 0.459182 3565.891780 14.295713 14624.928165 0.00001019 up 2.290e-04 P1 (1) 500/1 -8.060139 0.064471 500.663393 10.428519 -929.806804 0.00000001 up 3.640e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 2997.46 K Uncertainty = 106.92 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 16:05:31 Total seconds = 57931 Total GPU hours = 16.09 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.458544527059 STD_LMP = 106.91815788494574 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.68384697 PBE_energy_eV_per_atom = -7.13016947 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.58167178 PBE_energy_eV_per_atom = -6.18974576 DH_LMP_raw_PBE = 1.10217519 eV/atom DH_LMP_PBE = 1.00632679 eV/atom DH_PBE = 0.84457531 eV/atom Cp_solid_PBE = 1.60429021e-04 eV/atom/K Cp_liquid_PBE = 3.18812973e-04 eV/atom/K Cp_avg_PBE = 2.39620997e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.94042371 eV/atom MT_PBE = 2515.66339381 K