======================================================================================================= 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: 5.3049061799999997 7.5022719300000000 6.1255766800000000 2.6524500299999998 -7.5022719300000000 7.6569739100000005 9.7256569099999997 -2.5007573100000000 -4.5941855700000005 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.043 11.043 11.043 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.9985880419748050E-002 1.4280680546726396E-002 7.7115599619064959E-002 6.4626883464132576E-002 -6.2607292512894472E-002 -1.8176339162983182E-002 4.9469661052744252E-002 6.4310559368567527E-002 -4.4522694947469826E-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/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps ['Ti', 'C'] elements: ['Ti', '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 = -4347.470772 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 = 21932.109900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -39944.941000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -11268.086610 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 21932.109900 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5025.130550 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 = 19417.582300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -38786.369500 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -10549.810050 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 19417.582300 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 4146.369618 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 = 31115.554400 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -24989.732300 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 1969.344343 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 = 6617.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.9146105124491 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 91834.984700 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 32042.088320 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -5993.660254 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = 19056.712100 Step reduced to 0.0025 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 8900.065699 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 = 9748.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.0672489443004 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 87761.732700 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 43719.709550 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = 23545.230000 New scale = 1.0625000000000004 ============================== Iteration 4 Current scale = 1.0625000000000004 Pressure = -17979.886238 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 5 Current scale = 1.0575000000000006 Pressure = 6640.933162 Step reduced to 0.0025 New scale = 1.0600000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 = 14268.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14305.126183833447 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: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -61972.879900 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -44825.397700 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -45345.987900 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -21154.065380 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = -3368.619234 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13755.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13789.640433633716 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 10153.386240 New scale = 1.050000000000001 ============================== Iteration 2 Current scale = 1.050000000000001 Pressure = -22726.279300 Step reduced to 0.005 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = -15643.212511 New scale = 1.0400000000000011 ============================== Iteration 4 Current scale = 1.0400000000000011 Pressure = -5466.744795 New scale = 1.0350000000000013 ============================== Iteration 5 Current scale = 1.0350000000000013 Pressure = 31674.202500 Step reduced to 0.0025 New scale = 1.0375000000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000012 ============================== Iteration 1 Current scale = 1.0375000000000012 Pressure = 24757.273440 New scale = 1.0475000000000012 ============================== Iteration 2 Current scale = 1.0475000000000012 Pressure = -8622.921582 Step reduced to 0.005 New scale = 1.0425000000000013 ============================== Iteration 3 Current scale = 1.0425000000000013 Pressure = -11127.228620 New scale = 1.0375000000000014 ============================== Iteration 4 Current scale = 1.0375000000000014 Pressure = 30270.078952 Step reduced to 0.0025 New scale = 1.0400000000000014 ============================== Iteration 5 Current scale = 1.0400000000000014 Pressure = 30765.541800 New scale = 1.0425000000000013 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0425000000000013 ============================== Iteration 1 Current scale = 1.0425000000000013 Pressure = 7985.020240 New scale = 1.0525000000000013 ============================== Iteration 2 Current scale = 1.0525000000000013 Pressure = -13682.043334 Step reduced to 0.005 New scale = 1.0475000000000014 ============================== Iteration 3 Current scale = 1.0475000000000014 /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps ['Ti', 'C'] elements: ['Ti', 'C'] counts: [66, 66] 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/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 8 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 3200 | 3 | 0 | 3 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3297.03 K Uncertainty = 12434.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3297.0328444544002 12501.444816850879 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 3 0 3 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0425000000000013 ============================== Iteration 1 Current scale = 1.0425000000000013 Pressure = 19669.304680 New scale = 1.0525000000000013 ============================== Iteration 2 Current scale = 1.0525000000000013 Pressure = -32997.929600 Step reduced to 0.005 New scale = 1.0475000000000014 ============================== Iteration 3 Current scale = 1.0475000000000014 Pressure = 10206.086510 Step reduced to 0.0025 New scale = 1.0500000000000014 ============================== Iteration 4 Current scale = 1.0500000000000014 Pressure = -6024.600020 Step reduced to 0.00125 New scale = 1.0487500000000014 ============================== Iteration 5 Current scale = 1.0487500000000014 Pressure = 9474.560740 Step reduced to 0.000625 New scale = 1.0493750000000015 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -555.818502 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -19770.836980 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -216.797875 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 19585.837620 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -13906.227300 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = -7593.986501 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = 9828.484720 Step reduced to 0.0025 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = -1497.321010 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.95 K Uncertainty = 107.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.2064691735541 107.45081899285627 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3399.2064691735541 107.45081899285627 possibilities: current fit 0 3399.2064691735541 107.45081899285627 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 -9.230658 0.129199 1003.331012 10.446697 -5758.256500 0.00000013 up 1.980e-09 1500/1 -9.160723 0.192971 1498.562825 10.555681 2138.328252 0.00000015 up 6.880e-09 2000/1 -9.085193 0.256992 1995.732940 10.715655 113.297229 -0.00000051 down 8.810e-09 2800/1 -8.916508 0.357529 2776.484175 11.043743 8706.718997 -0.00000478 down 1.130e-08 3200/1 -8.764974 0.410113 3184.839550 11.533442 -1170.648521 -0.00000588 down 1.580e-07 3200/2 -8.791464 0.411757 3197.605590 11.460619 -6257.752726 -0.00000736 down 2.050e-08 3200/3 -8.723060 0.416736 3236.272435 11.823696 -26001.383800 -0.00001042 down 1.050e-07 3200/4 -8.680985 0.410587 3188.514085 11.718892 4081.474045 -0.00000179 down 1.820e-07 3600/1 -8.159686 0.460622 3577.078180 12.953282 13871.198040 0.00001319 up 1.240e-04 3600/2 -8.160246 0.452646 3515.138440 12.813967 28154.831100 0.00003889 up 1.140e-04 3600/3 -8.139490 0.460443 3575.687095 13.118839 6424.061560 0.00001389 up 8.850e-05 3600/4 -8.148530 0.461328 3582.559680 13.068609 3380.555783 0.00001078 up 8.330e-05 500/1 -9.298560 0.064358 499.791636 10.281371 2656.024226 0.00000009 up 2.730e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.46 K Uncertainty = 107.96 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b45fddcb-83ca-4182-9e82-8d0fd4a64103/TiC/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 65 Total wall time = 49:33:50 Total seconds = 178430 Total GPU hours = 49.56 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.463794690046 STD_LMP = 107.96262913845003 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.74256903 PBE_energy_eV_per_atom = -8.75858907 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.13150483 PBE_energy_eV_per_atom = -8.13650098 DH_LMP_raw_PBE = 0.61106420 eV/atom DH_LMP_PBE = 0.53123744 eV/atom DH_PBE = 0.54226132 eV/atom Cp_solid_PBE = 1.99566917e-04 eV/atom/K Cp_liquid_PBE = 1.99566917e-04 eV/atom/K Cp_avg_PBE = 1.99566917e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.62208809 eV/atom MT_PBE = 3468.98644979 K