======================================================================================================= 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: 5.5212605899999998 7.8082423799999994 6.3754030400000001 2.7606318100000000 -7.8082423799999994 7.9692537700000008 10.122313269999999 -2.6027474599999998 -4.7815522500000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.493 11.493 11.493 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8418975048365854E-002 1.3721062436105307E-002 7.4093737836781637E-002 6.2094450912311215E-002 -6.0153992870364978E-002 -1.7464053299685187E-002 4.7531160317187765E-002 6.1790508412344090E-002 -4.2778044285468983E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps ['Nb', 'C'] elements: ['Nb', '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 = -12790.693290 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23480.220700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5092.362930 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -12790.697520 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -3939.580140 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 = 19476.709000 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -55304.854700 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -19183.597600 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 19476.584000 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = -1165.152070 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 = 33101.111300 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -41783.277600 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -9378.495560 New scale = 1.0012500000000002 ============================== Iteration 4 Current scale = 1.0012500000000002 Pressure = 33063.896400 Step reduced to 0.0025 New scale = 1.0037500000000001 ============================== Iteration 5 Current scale = 1.0037500000000001 Pressure = 11347.367704 New scale = 1.00625 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 = 26704.997800 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -42048.534200 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -10001.494390 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 28147.645300 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 7763.283670 New scale = 1.0112500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 6614.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6637.0373093401140 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 = 57393.012500 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -16392.297757 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 17870.262040 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 16087.618530 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = 3362.336200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 9733.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9770.4552768323811 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 72530.721200 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 23699.695500 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = 1331.979007 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 12776.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12731.711311425925 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 74981.673900 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 32464.642200 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = 3875.524540 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/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 = 17749.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17785.300242976366 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: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = -41753.581510 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -33479.544810 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -7581.806467 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 21699.980700 Step reduced to 0.0025 New scale = 1.0487500000000005 ============================== Iteration 5 Current scale = 1.0487500000000005 Pressure = 2482.152918 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17748.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17717.883482384597 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 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = -16687.829569 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = 15069.659400 Step reduced to 0.0025 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = 2435.365960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = -5125.288930 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = 16234.454610 Step reduced to 0.0025 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = 9536.358190 New scale = 1.0387500000000003 ============================== Iteration 4 Current scale = 1.0387500000000003 Pressure = 4424.165490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = 21572.645000 New scale = 1.0487500000000003 ============================== Iteration 2 Current scale = 1.0487500000000003 Pressure = -35703.793800 Step reduced to 0.005 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = -5163.882200 New scale = 1.0387500000000005 ============================== Iteration 4 Current scale = 1.0387500000000005 Pressure = 9134.731080 Step reduced to 0.0025 New scale = 1.0412500000000005 ============================== Iteration 5 Current scale = 1.0412500000000005 Pressure = 2823.212714 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 5253.235540 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -34781.478340 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -10039.421300 New scale = 1.0487500000000007 ============================== Iteration 4 Current scale = 1.0487500000000007 Pressure = 22828.241500 Step reduced to 0.0025 New scale = 1.0512500000000007 ============================== Iteration 5 Current scale = 1.0512500000000007 Pressure = -12184.847756 Step reduced to 0.00125 New scale = 1.0500000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 11966.272910 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -27475.892240 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = -3572.165920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = -9812.568180 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = 14532.382000 Step reduced to 0.0025 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = 14120.938200 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = -8600.021330 Step reduced to 0.00125 New scale = 1.0537500000000009 ============================== Iteration 5 Current scale = 1.0537500000000009 Pressure = -6334.401270 New scale = 1.0525000000000009 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3798.42 K Uncertainty = 105.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3798.2768112701269 105.54293891780380 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3798.2768112701269 105.54293891780380 possibilities: current fit 0 3798.2768112701269 105.54293891780380 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 -9.994061 0.127972 993.795904 11.726325 920.309309 -0.00000091 down 1.340e-08 1500/1 -9.927560 0.192558 1495.360020 11.896704 -7170.584270 0.00000096 up 1.600e-08 2000/1 -9.864174 0.259157 2012.550450 12.030472 -3209.328182 -0.00000002 down 7.120e-09 2800/1 -9.695207 0.360946 2803.018225 12.368898 4220.316120 -0.00000106 down 6.680e-08 3600/1 -9.532237 0.469098 3642.898970 12.835210 -9685.129691 -0.00002824 down 3.830e-08 3600/2 -9.468850 0.463461 3599.121195 12.980799 -15224.138905 -0.00001541 down 1.900e-07 3600/3 -9.520817 0.466395 3621.905960 12.768686 -536.994718 -0.00001539 down 9.210e-08 3600/4 -9.514884 0.467893 3633.544785 12.837703 -5487.926994 -0.00002144 down 1.630e-07 4000/1 -8.843325 0.511288 3970.536310 14.167683 23858.953650 0.00005539 up 1.000e-04 4000/2 -8.807218 0.503092 3906.887275 14.482171 7625.351362 0.00002552 up 1.120e-04 4000/3 -8.810269 0.512265 3978.119995 14.541444 9323.740340 0.00001464 up 9.260e-05 4000/4 -8.800127 0.507355 3939.993265 14.634179 1822.516002 0.00001657 up 8.260e-05 4400/1 -8.712815 0.555674 4315.227220 14.964918 4880.870415 0.00001759 up 1.350e-04 500/1 -10.056454 0.064571 501.439977 11.589034 -182.720854 -0.00000030 down 8.880e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3798.03 K Uncertainty = 105.65 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d9026584-f9c0-45f6-ae88-a2a6dc7f803e/NbC/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 75 Total wall time = 19:18:27 Total seconds = 69507 Total GPU hours = 19.31 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3798.032881031734 STD_LMP = 105.64570090801583 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.51872377 PBE_energy_eV_per_atom = -9.70053071 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.79939375 PBE_energy_eV_per_atom = -9.00836539 DH_LMP_raw_PBE = 0.71933002 eV/atom DH_LMP_PBE = 0.62177955 eV/atom DH_PBE = 0.59461484 eV/atom Cp_solid_PBE = 1.72846581e-04 eV/atom/K Cp_liquid_PBE = 3.14905777e-04 eV/atom/K Cp_avg_PBE = 2.43876179e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.69216531 eV/atom MT_PBE = 3632.10196974 K