======================================================================================================= 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: -3.2117699277667000E-003 3.4406575036046000E-003 -9.4236122698401736 -9.4489445985781551 2.0283572101729000E-002 -3.1968652946081999E-003 -2.0435335160196601E-002 9.4372496055953530 -3.4831260729225001E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.424 9.449 9.437 89.753 89.958 89.961 In UNIT-cell, number of atoms: 25 32 total: 57 Inverse Matrix is: 3.5818512229898513E-005 -0.10583242950562087 2.2745360831325870E-004 -3.9088189305127803E-005 -2.2915530618705513E-004 0.10596358307449490 -0.10611644673989248 3.5986303323435709E-005 3.8610870029048715E-005 In SUPER-cell, number of atoms: 25 32 total: 57 POSCAR_STRCT atoms = 57 Accepted radius = 11 with 57 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [25, 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 = -3486.459370 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 = 13280.452910 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31278.670700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -10280.598372 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 13280.452910 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1166.784082 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 21174.025180 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -22865.259230 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -1549.411920 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 = 17278.724460 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -23147.506300 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -3063.656270 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/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 = 6626.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.1438450470214 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 = 25399.941700 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -13118.729230 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 8357.222730 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = -2800.575236 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/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 = 9732.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9736.6531095513474 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 26478.425000 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -6281.907225 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 8928.720042 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -679.966856 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/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 = 12753.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12767.446353678688 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 38546.178200 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 9884.217070 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -19722.786560 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = -1327.447590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/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 = 17729.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17739.538848969354 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: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -23970.939890 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = -15823.712000 New scale = 1.0325000000000009 ============================== Iteration 3 Current scale = 1.0325000000000009 Pressure = 1805.806939 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/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 = 16708.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16721.379973646886 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: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 8832.109410 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -20095.938480 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = -8021.949110 New scale = 1.032500000000001 ============================== Iteration 4 Current scale = 1.032500000000001 Pressure = 8832.108640 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 5 Current scale = 1.035000000000001 Pressure = -581.081830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -5361.027170 Step reduced to 0.005 New scale = 1.0300000000000011 ============================== Iteration 2 Current scale = 1.0300000000000011 Pressure = 8262.800390 Step reduced to 0.0025 New scale = 1.032500000000001 ============================== Iteration 3 Current scale = 1.032500000000001 Pressure = 2863.085600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.032500000000001 ============================== Iteration 1 Current scale = 1.032500000000001 Pressure = -658.028880 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: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 13813.619120 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -26.582030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -4614.324150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -3814.745900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/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 | 1 | 0 | 1 4000 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.16 K Uncertainty = 1159.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.1561966164236 1163.2277635655173 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 3 1 4 4400 0 4 4 === 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 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 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -3481.556151 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -261.693910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -2671.976762 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4096.64 K Uncertainty = 157.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4095.4936996526881 154.72218120910327 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 3 1 4 4400 0 4 4 current fit 1 4095.4936996526881 154.72218120910327 possibilities: current fit 0 4095.4936996526881 154.72218120910327 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 -9.467451 0.128948 1006.415471 15.077169 1144.148180 0.00000032 up 4.140e-09 Pm (6) 1500/1 -9.389262 0.186223 1453.429965 15.260932 -9.246448 0.00000188 up 5.970e-09 Pm (6) 2000/1 -9.313764 0.250107 1952.034565 15.435955 2805.093546 0.00000097 up 5.320e-09 Pm (6) 2800/1 -9.186659 0.361992 2825.275890 15.796790 1226.984519 -0.00000271 down 1.300e-07 P1 (1) 3600/1 -8.995470 0.449473 3508.044775 16.439563 -2279.369492 0.00000451 up 2.130e-07 P1 (1) 3600/2 -8.973667 0.449336 3506.979980 16.337090 859.965729 0.00000914 up 1.210e-07 P1 (1) 3600/3 -8.909193 0.454769 3549.381465 16.517419 1620.286143 0.00000846 up 4.260e-07 P1 (1) 3600/4 -9.003124 0.458284 3576.814780 16.321043 -2127.223937 0.00000236 up 2.460e-08 P1 (1) 4000/1 -8.736661 0.510946 3987.830395 17.030991 11325.308030 0.00001736 up 8.330e-07 P1 (1) 4000/2 -8.562530 0.490627 3829.241730 17.086167 16282.838146 0.00004989 up 1.500e-05 P1 (1) 4000/3 -8.693541 0.503225 3927.571590 17.085114 8947.017894 0.00002876 up 9.140e-07 P1 (1) 4000/4 -8.810240 0.499988 3902.308295 16.817610 2502.279074 0.00001006 up 7.430e-07 P1 (1) 4400/1 -8.246705 0.545941 4260.960725 18.317052 11407.573295 0.00002203 up 1.570e-04 P1 (1) 4400/2 -8.261182 0.569735 4446.670080 18.520651 4870.843275 0.00001286 up 1.370e-04 P1 (1) 4400/3 -8.264092 0.549553 4289.153330 18.520381 3568.299073 0.00001078 up 1.970e-04 P1 (1) 4400/4 -8.271267 0.570420 4452.010195 18.481819 5109.517663 0.00000954 up 1.670e-04 P1 (1) 500/1 -9.530880 0.062114 484.787565 14.900485 1797.159130 0.00000061 up 9.650e-10 Pm (6) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 3 | 1 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4095.43 K Uncertainty = 155.78 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/11861115-53c1-4f24-a780-1c224d7be02c/C25Zr32/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 60 Total wall time = 8:51:30 Total seconds = 31890 Total GPU hours = 8.86 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4095.4339353057217 STD_LMP = 155.77744977994146 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.83835193 PBE_energy_eV_per_atom = -8.92863378 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.27958542 PBE_energy_eV_per_atom = -8.38619735 DH_LMP_raw_PBE = 0.55876651 eV/atom DH_LMP_PBE = 0.37564321 eV/atom DH_PBE = 0.35931312 eV/atom Cp_solid_PBE = 2.22545675e-04 eV/atom/K Cp_liquid_PBE = 5.87475658e-04 eV/atom/K Cp_avg_PBE = 3.33818512e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.54243642 eV/atom MT_PBE = 3917.39586783 K