======================================================================================================= 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/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps ['C', 'Si'] elements: ['C', 'Si'] 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 = 4828.625250 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 = 20709.963900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -35759.022600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8926.155160 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 20709.956400 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5656.555180 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 = 10777.266500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -41116.570600 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -16188.076110 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 10777.062310 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = -3484.692200 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 = 16394.615900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -35396.581500 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -9402.771152 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 16416.738520 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 3185.376492 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 6621.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.4705969481338 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: 1.0100000000000005 ============================== Iteration 1 Current scale = 1.0100000000000005 Pressure = 37912.756100 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -4187.463460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 9721.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.4280564689852 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 116380.073300 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 94174.609800 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 75280.700600 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 52958.070800 New scale = 1.0600000000000005 ============================== Iteration 5 Current scale = 1.0600000000000005 Pressure = 32480.811600 New scale = 1.0700000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 14274.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14286.742826244250 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 92718.391300 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 72653.030740 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = 36819.238500 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 15366.363290 New scale = 1.0600000000000005 ============================== Iteration 5 Current scale = 1.0600000000000005 Pressure = -2252.865450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 14422.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14376.172065637447 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: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -18819.035980 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 2 Current scale = 1.0150000000000006 Pressure = 7916.695642 Step reduced to 0.0025 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 5814.404720 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = -13257.602730 Step reduced to 0.00125 New scale = 1.0187500000000005 ============================== Iteration 5 Current scale = 1.0187500000000005 Pressure = -12195.233400 New scale = 1.0175000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = -3567.220425 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = -4911.596880 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: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 24127.684040 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = 1611.596720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = 10930.192470 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -4975.517282 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -4750.942510 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 2998.00 K Uncertainty = 106.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.7305847059320 106.49459421256259 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 2997.7305847059320 106.49459421256259 possibilities: current fit 0 2997.7305847059320 106.49459421256259 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 -7.400770 0.127890 993.162312 10.686476 -3278.564220 0.00000062 up 1.020e-08 P1 (1) 1500/1 -7.334867 0.195803 1520.555830 10.765749 -303.668035 -0.00000076 down 4.970e-09 P1 (1) 2000/1 -7.261240 0.260146 2020.226110 10.859448 1116.400020 0.00000027 up 2.890e-08 P1 (1) 2800/1 -7.135714 0.361606 2808.144720 10.991622 9776.696165 -0.00000114 down 2.760e-08 P1 (1) 2800/2 -7.140430 0.368480 2861.522875 11.024873 4114.134194 -0.00000249 down 7.700e-09 P1 (1) 2800/3 -7.132357 0.360863 2802.373215 11.027063 5439.299652 -0.00000015 down 2.360e-08 P1 (1) 2800/4 -7.136176 0.364158 2827.963820 11.028266 5467.611486 -0.00000212 down 2.820e-08 P1 (1) 3200/1 -6.121997 0.412252 3201.448050 14.027828 21492.394259 0.00000839 up 2.740e-04 P1 (1) 3200/2 -6.133997 0.408477 3172.130955 14.094190 22387.364890 0.00000530 up 1.470e-04 P1 (1) 3200/3 -6.141585 0.409512 3180.168200 14.355555 21654.885045 0.00000032 up 2.210e-04 P1 (1) 3200/4 -6.133491 0.419093 3254.571240 14.253076 21377.124840 0.00000291 up 1.660e-04 P1 (1) 3600/1 -6.048947 0.461231 3581.804045 14.404710 28285.829110 0.00000850 up 3.070e-04 P1 (1) 500/1 -7.469411 0.064686 502.339127 10.591770 -2654.406100 -0.00000030 down 3.880e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 2997.47 K Uncertainty = 106.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 53 Total wall time = 13:36:27 Total seconds = 48987 Total GPU hours = 13.61 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.47255602696 STD_LMP = 106.60311324510724 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.13466061 PBE_energy_eV_per_atom = -7.12795558 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.13662604 PBE_energy_eV_per_atom = -6.14959356 DH_LMP_raw_PBE = 0.99803456 eV/atom DH_LMP_PBE = 0.92335088 eV/atom DH_PBE = 0.90367834 eV/atom Cp_solid_PBE = 1.46238722e-04 eV/atom/K Cp_liquid_PBE = 2.27179688e-04 eV/atom/K Cp_avg_PBE = 1.86709205e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.97836202 eV/atom MT_PBE = 2933.60960555 K