======================================================================================================= 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: -3.8687179999999999 5.9147399600000004 7.9043203200000001 8.9766551600000000 -2.0843480000000001E-002 5.6434614000000005 4.7178572200000000 8.9033751599999995 -5.6521472999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.603 10.603 11.553 85.192 94.808 85.022 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: -3.9039911374718121E-002 8.0844594528489966E-002 2.6124475533396092E-002 6.0250149284120626E-002 -1.2012963643715509E-002 7.2263117177890315E-002 6.2320554663385611E-002 4.8558064275991027E-002 -4.1287461142468118E-002 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps ['Si', 'Mo'] elements: ['Si', 'Mo'] counts: [64, 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 = -9218.553340 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19810.859800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5089.476290 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9218.553340 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -2118.922816 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 17932.726800 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -38894.139000 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -11386.011140 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 17932.726800 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 3023.478999 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 27254.460600 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -25020.626300 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -283.578900 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 28190.055800 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -19634.337800 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = 3653.042524 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/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 = 6631.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.6971224971567 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 61958.705600 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = 24672.435600 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -10837.532220 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 10947.723490 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = 2880.608003 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10822.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10793.232122368312 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 33853.845400 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -6685.937343 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 14533.006730 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 4468.918930 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10431.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10419.390276184737 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 10394.996420 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = -22969.739340 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = -5366.108340 New scale = 1.0187500000000005 ============================== Iteration 4 Current scale = 1.0187500000000005 Pressure = 10394.993110 Step reduced to 0.0025 New scale = 1.0212500000000004 ============================== Iteration 5 Current scale = 1.0212500000000004 Pressure = 4035.422088 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 7911.324930 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = -29311.265100 Step reduced to 0.005 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = -13734.418080 New scale = 1.0212500000000007 ============================== Iteration 4 Current scale = 1.0212500000000007 Pressure = 7911.275050 Step reduced to 0.0025 New scale = 1.0237500000000006 ============================== Iteration 5 Current scale = 1.0237500000000006 Pressure = -1784.759331 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = -6532.710060 Step reduced to 0.005 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 11598.667910 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 3 Current scale = 1.0212500000000007 Pressure = 3530.693360 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 2594.624510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 19550.195600 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -8714.425600 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 735.916775 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 8340.878183 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -11413.497370 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -1159.943060 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2779.36 K Uncertainty = 9214.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2779.3590520720004 9202.3992783808717 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 14923.848270 New scale = 1.0487500000000005 ============================== Iteration 2 Current scale = 1.0487500000000005 Pressure = -2474.921710 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2785.08 K Uncertainty = 8987.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2785.0791247617026 8976.3452994028848 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 6552.537690 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -7898.580480 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -844.512460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 5738.813630 New scale = 1.0637500000000006 ============================== Iteration 2 Current scale = 1.0637500000000006 Pressure = -13928.764630 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 3 Current scale = 1.0587500000000007 Pressure = -3784.366080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0587500000000007 ============================== Iteration 1 Current scale = 1.0587500000000007 Pressure = -2825.913350 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2720.03 K Uncertainty = 110.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2719.6855970298398 110.26200735145227 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2719.6855970298398 110.26200735145227 possibilities: current fit 0 2719.6855970298398 110.26200735145227 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 -7.597799 0.129736 1008.936769 13.845481 1343.566179 -0.00000059 down 5.690e-09 1500/1 -7.521919 0.193211 1502.570395 14.046250 -1728.736792 -0.00000012 down 2.090e-08 2000/1 -7.438980 0.257347 2001.346085 14.253976 1165.225911 -0.00000107 down 5.040e-09 2400/1 -7.365825 0.309940 2410.351535 14.448262 5542.659375 -0.00000486 down 5.720e-08 2400/2 -7.339224 0.307568 2391.904475 14.499556 5117.081890 -0.00000374 down 7.800e-08 2400/3 -7.280943 0.307400 2390.597270 14.680119 -318.559695 -0.00000315 down 1.460e-07 2400/4 -7.297892 0.309967 2410.563345 14.654073 -1211.977497 -0.00000236 down 2.400e-07 2800/1 -6.818116 0.356894 2775.504905 16.810015 10322.039813 0.00003839 up 5.680e-05 2800/2 -7.174456 0.359791 2798.039220 15.011011 10153.967520 0.00000396 up 4.140e-07 2800/3 -6.794016 0.357770 2782.324180 17.170089 -669.726440 0.00002778 up 9.580e-05 2800/4 -6.775524 0.353987 2752.902950 17.412230 -6734.587323 0.00002010 up 1.260e-04 3200/1 -6.707393 0.408857 3179.617970 17.860033 -5645.373895 0.00001714 up 1.850e-04 3200/2 -6.702398 0.406580 3161.910765 17.889679 -4186.478373 0.00001616 up 1.290e-04 3200/3 -6.706815 0.410137 3189.573235 17.829461 -1447.198660 0.00001426 up 1.310e-04 3200/4 -6.712440 0.413662 3216.980955 17.858935 -4518.905264 0.00001413 up 1.660e-04 500/1 -7.664174 0.064339 500.357827 13.696193 -280.447901 -0.00000005 down 2.980e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2720.38 K Uncertainty = 109.70 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a66df62f-7fa6-4e79-9b5e-7acbab3a11a9/Si2Mo/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 70 Total wall time = 35:22:40 Total seconds = 127360 Total GPU hours = 35.38 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2720.3846203166545 STD_LMP = 109.70026188805315 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.28470135 PBE_energy_eV_per_atom = -7.29176467 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.77534184 PBE_energy_eV_per_atom = -6.78027206 DH_LMP_raw_PBE = 0.50935951 eV/atom DH_LMP_PBE = 0.44521128 eV/atom DH_PBE = 0.44734437 eV/atom Cp_solid_PBE = 2.12375551e-04 eV/atom/K Cp_liquid_PBE = 1.88550890e-04 eV/atom/K Cp_avg_PBE = 2.00463220e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.51149260 eV/atom MT_PBE = 2733.41847475 K