======================================================================================================= 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: 1.7058132965700301E-002 2.4145219789829000E-002 -9.4288626959949724 -2.4134895662389900E-002 9.4359452669463995 -2.4135342254433100E-002 9.4288641258694952 -2.4144775731534299E-002 -1.7058125885844599E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.429 9.436 9.429 90.293 89.793 89.707 In UNIT-cell, number of atoms: 29 32 total: 61 Inverse Matrix is: -1.9257027010069963E-004 2.7187577356902246E-004 0.10605835795629133 -2.7176957346100106E-004 0.10597911447542083 2.7176452195832110E-004 -0.10605837406563599 2.7188079706845953E-004 1.9257034965916589E-004 In SUPER-cell, number of atoms: 29 32 total: 61 POSCAR_STRCT atoms = 61 Accepted radius = 11 with 61 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [29, 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 = -7561.889190 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 17602.869500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4804.663526 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 23337.047860 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -28447.269000 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -2888.073738 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 18546.267180 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -32807.182150 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -8825.967080 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 18546.268510 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 4931.750390 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 24714.437100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -20218.100920 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -670.757650 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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 = 6631.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.4833929355582 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 34318.561460 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -9905.941780 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 9308.308530 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -216.324742 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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 = 9732.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9727.4797785639821 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 29562.726150 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -5501.540680 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 8275.773330 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 1166.921895 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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 = 12735.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12737.357309814754 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 34543.571300 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 3240.906910 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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 = 17757.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17721.070230446385 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 2165.676210 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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 = 16694.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16695.221961203722 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 = -1159.397520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -3767.250523 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 16013.185400 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -14783.167506 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -3090.373300 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 2774.328940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 10433.781880 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -14236.123870 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -2396.849380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 9298.163612 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -24737.653820 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -13047.723910 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 8645.505322 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 6220.256680 New scale = 1.0450000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4364.93 K Uncertainty = 12354.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4364.9265800319072 12299.828235282370 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 1 3 4 === 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 next job: 1 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 1 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1000 ... Using closest available scale or default: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 21025.673800 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 3024.618850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 1 | 3 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4386.27 K Uncertainty = 13303.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4386.2659630651560 13287.443065427469 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 1 3 4 5000 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 next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1100 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 10158.451770 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -4188.212280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -20418.084100 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -14170.752750 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = -8847.488560 New scale = 1.050000000000001 ============================== Iteration 4 Current scale = 1.050000000000001 Pressure = 6605.919170 Step reduced to 0.0025 New scale = 1.0525000000000009 ============================== Iteration 5 Current scale = 1.0525000000000009 Pressure = -519.847820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 21332.244600 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = 5221.602690 New scale = 1.072500000000001 ============================== Iteration 3 Current scale = 1.072500000000001 Pressure = -16061.833920 Step reduced to 0.005 New scale = 1.067500000000001 ============================== Iteration 4 Current scale = 1.067500000000001 Pressure = 569.571298 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.65 K Uncertainty = 122.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4326.6136523108671 122.19437823532314 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 1 3 4 5000 0 4 4 current fit 1 4326.6136523108671 122.19437823532314 possibilities: current fit 0 4326.6136523108671 122.19437823532314 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 -9.543108 0.128839 1004.978634 14.144277 -944.822347 -0.00000049 down 5.850e-10 1500/1 -9.471025 0.190417 1485.307775 14.286066 3760.998348 0.00000022 up 4.730e-09 2000/1 -9.398269 0.255547 1993.334415 14.507404 -1442.540661 -0.00000013 down 2.070e-08 2800/1 -9.266980 0.354955 2768.749885 14.832331 577.786887 0.00000244 up 1.620e-08 3600/1 -9.094825 0.462639 3608.708860 15.339419 1991.539275 0.00000798 up 3.070e-09 4000/1 -8.927509 0.519000 4048.338835 15.783010 -893.984170 0.00000927 up 4.050e-07 4000/2 -8.983272 0.508328 3965.101055 15.695564 -7218.667667 -0.00000478 down 2.240e-08 4000/3 -8.923320 0.502544 3919.980450 15.707762 8556.231943 0.00001082 up 1.450e-07 4000/4 -8.736470 0.511176 3987.312265 16.379507 -5037.705829 0.00000489 up 4.380e-07 4400/1 -8.359553 0.542892 4234.707370 16.595775 39342.196932 0.00009171 up 6.070e-05 4400/2 -8.654814 0.540090 4212.848045 16.369012 9729.086340 0.00004116 up 1.060e-06 4400/3 -8.401687 0.550850 4296.779385 16.702488 32642.978630 0.00006765 up 3.110e-05 4400/4 -8.517281 0.538020 4196.701320 16.423520 30462.955325 0.00005895 up 1.530e-05 500/1 -9.607764 0.061998 483.598683 13.985289 -1074.523337 0.00000030 up 3.350e-12 5000/1 -8.121464 0.632942 4937.124250 18.156273 15705.773410 0.00001863 up 2.110e-04 5000/2 -8.132936 0.641125 5000.949485 18.197030 8695.534370 0.00001285 up 1.260e-04 5000/3 -8.132079 0.630101 4914.956870 18.089422 18785.995075 0.00002347 up 1.100e-04 5000/4 -8.121703 0.640341 4994.838615 18.233634 10498.855874 0.00001052 up 2.460e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.04 K Uncertainty = 121.58 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 70 Total wall time = 7:50:42 Total seconds = 28242 Total GPU hours = 7.84 ==================================== /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [29, 32] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 1 | 3 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4326.53 K Uncertainty = 122.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4326.6918571845372 122.55987263096607 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 1 3 4 5000 0 4 4 current fit 1 4326.6918571845372 122.55987263096607 possibilities: current fit 0 4326.6918571845372 122.55987263096607 possibilities: === 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 next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4200.0000000000000 K next job: 8 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 4200, 4200, 4 Adaptive temp step = 100 4200 Start running job (temp, id) 4200 1000 ... Using closest available scale or default: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -21655.993590 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -7624.778294 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = 13824.963800 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -1674.947170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1100 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -25.590760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 10279.481560 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -16327.646138 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 2102.101240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4200 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -13687.525520 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 2 Current scale = 1.0325000000000009 Pressure = 5955.865713 Step reduced to 0.0025 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -4304.191074 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 8 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1400 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -5490.963755 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -4570.524450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -6530.556190 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 2 Current scale = 1.0350000000000008 Pressure = 7341.186368 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = -3698.489260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -7360.491610 Step reduced to 0.005 New scale = 1.0325000000000009 ============================== Iteration 2 Current scale = 1.0325000000000009 Pressure = 4554.997280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 13932.875930 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -11122.801952 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = 685.514200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 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 4200 | 4 | 0 | 4 4400 | 2 | 6 | 8 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4359.09 K Uncertainty = 48.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4359.0057461915949 48.977112121414315 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 4200 4 0 4 4400 2 6 8 5000 0 4 4 current fit 1 4359.0057461915949 48.977112121414315 possibilities: current fit 0 4359.0057461915949 48.977112121414315 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 -9.543108 0.128839 1004.978634 14.144277 -944.822347 -0.00000049 down 5.850e-10 1500/1 -9.471025 0.190417 1485.307775 14.286066 3760.998348 0.00000022 up 4.730e-09 2000/1 -9.398269 0.255547 1993.334415 14.507404 -1442.540661 -0.00000013 down 2.070e-08 2800/1 -9.266980 0.354955 2768.749885 14.832331 577.786887 0.00000244 up 1.620e-08 3600/1 -9.094825 0.462639 3608.708860 15.339419 1991.539275 0.00000798 up 3.070e-09 4000/1 -8.927509 0.519000 4048.338835 15.783010 -893.984170 0.00000927 up 4.050e-07 4000/2 -8.983272 0.508328 3965.101055 15.695564 -7218.667667 -0.00000478 down 2.240e-08 4000/3 -8.923320 0.502544 3919.980450 15.707762 8556.231943 0.00001082 up 1.450e-07 4000/4 -8.736470 0.511176 3987.312265 16.379507 -5037.705829 0.00000489 up 4.380e-07 4200/1 -8.754607 0.531724 4147.591790 16.138328 11651.648129 0.00003219 up 1.550e-07 4200/2 -8.809977 0.527416 4113.987260 15.872404 24148.851020 0.00002943 up 1.890e-08 4200/3 -8.806240 0.536360 4183.752495 16.147516 1837.408411 0.00000737 up 4.290e-07 4200/4 -8.846586 0.532898 4156.752365 15.864391 10128.269975 0.00001837 up 5.340e-08 4400/1 -8.359553 0.542892 4234.707370 16.595775 39342.196932 0.00009171 up 6.070e-05 4400/2 -8.654814 0.540090 4212.848045 16.369012 9729.086340 0.00004116 up 1.060e-06 4400/3 -8.401687 0.550850 4296.779385 16.702488 32642.978630 0.00006765 up 3.110e-05 4400/4 -8.517281 0.538020 4196.701320 16.423520 30462.955325 0.00005895 up 1.530e-05 4400/5 -8.436658 0.547341 4269.407205 16.709569 25374.874794 0.00006190 up 2.700e-05 4400/6 -8.308258 0.547350 4269.482870 16.646372 40719.054950 0.00009856 up 9.200e-05 4400/7 -8.718495 0.549816 4288.715735 16.271439 -123.271700 0.00002240 up 1.270e-06 4400/8 -8.307819 0.546862 4265.669615 16.702477 44495.716700 0.00009145 up 8.260e-05 500/1 -9.607764 0.061998 483.598683 13.985289 -1074.523337 0.00000030 up 3.350e-12 5000/1 -8.121464 0.632942 4937.124250 18.156273 15705.773410 0.00001863 up 2.110e-04 5000/2 -8.132936 0.641125 5000.949485 18.197030 8695.534370 0.00001285 up 1.260e-04 5000/3 -8.132079 0.630101 4914.956870 18.089422 18785.995075 0.00002347 up 1.100e-04 5000/4 -8.121703 0.640341 4994.838615 18.233634 10498.855874 0.00001052 up 2.460e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 10 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 4200 | 4 | 0 | 4 4400 | 2 | 6 | 8 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4359.32 K Uncertainty = 48.80 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/cost_table.out Collected 99 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 26 Total log files (incl. subruns) = 99 Total wall time = 11:19:38 Total seconds = 40778 Total GPU hours = 11.33 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 4359.315481336423 STD_LMP = 48.79935704731489 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.79621467 PBE_energy_eV_per_atom = -8.91631438 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.33170205 PBE_energy_eV_per_atom = -8.49082147 DH_LMP_raw_PBE = 0.46451262 eV/atom DH_LMP_PBE = 0.39815767 eV/atom DH_PBE = 0.35913796 eV/atom Cp_solid_PBE = 2.26834470e-04 eV/atom/K Cp_liquid_PBE = 3.26123463e-04 eV/atom/K Cp_avg_PBE = 2.76478967e-04 eV/atom/K DeltaT_PBE = 240.00 K DH_raw_PBE = 0.42549291 eV/atom MT_PBE = 3932.09975491 K