======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -11.598699480000001 7.4301159199999995 7.7216061199999997 0.0000000000000000 7.4301215300000010 -7.7216057199999995 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.599 10.716 10.716 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 6.7293673971450738E-002 6.7293677457444537E-002 0.0000000000000000 6.4753393780908663E-002 -6.4753344889845757E-002 -8.6216562617587533E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps ['Nb', 'N'] elements: ['Nb', 'N'] counts: [60, 60] 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 = -14567.106290 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 27890.261600 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5932.203508 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -14567.109640 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -4516.673610 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 = 23261.749700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -62986.740200 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -21493.278700 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 23261.744600 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = -857.069061 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 = 30098.902200 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -53847.733700 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -12551.486660 New scale = 1.0012500000000002 ============================== Iteration 4 Current scale = 1.0012500000000002 Pressure = 30098.708700 Step reduced to 0.0025 New scale = 1.0037500000000001 ============================== Iteration 5 Current scale = 1.0037500000000001 Pressure = 8159.991196 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 = 18541.955430 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -61064.429500 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -24125.141800 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 15914.244080 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = -5278.033051 Step reduced to 0.00125 New scale = 1.0075000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/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 = 6614.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6636.3768782666066 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: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 149349.016300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 51811.398400 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 16732.956770 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -51269.092400 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -9792.962600 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/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 = 9731.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9730.0602815770962 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 138842.010200 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 83703.027300 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 67244.743900 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = 31761.748510 New scale = 1.0675000000000006 ============================== Iteration 5 Current scale = 1.0675000000000006 Pressure = 461.343400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/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 = 14268.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14309.361972515637 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 23640.912330 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 45258.803200 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 13956.376400 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -10610.837390 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 5 Current scale = 1.0525000000000007 Pressure = 19564.209600 Step reduced to 0.0025 New scale = 1.0550000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14382.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14411.435896579924 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 24398.969830 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -46263.625600 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -48429.744100 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = -28569.530290 New scale = 1.0225000000000009 ============================== Iteration 5 Current scale = 1.0225000000000009 Pressure = 11872.980234 Step reduced to 0.0025 New scale = 1.0250000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0250000000000008 ============================== Iteration 1 Current scale = 1.0250000000000008 Pressure = -13649.665674 Step reduced to 0.005 New scale = 1.020000000000001 ============================== Iteration 2 Current scale = 1.020000000000001 Pressure = 47426.351200 Step reduced to 0.0025 New scale = 1.0225000000000009 ============================== Iteration 3 Current scale = 1.0225000000000009 Pressure = 16712.773740 New scale = 1.0250000000000008 ============================== Iteration 4 Current scale = 1.0250000000000008 Pressure = -8542.240474 Step reduced to 0.00125 New scale = 1.0237500000000008 ============================== Iteration 5 Current scale = 1.0237500000000008 Pressure = 18084.838470 Step reduced to 0.000625 New scale = 1.024375000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.024375000000001 ============================== Iteration 1 Current scale = 1.024375000000001 Pressure = -7942.353941 Step reduced to 0.005 New scale = 1.019375000000001 ============================== Iteration 2 Current scale = 1.019375000000001 Pressure = 61541.066500 Step reduced to 0.0025 New scale = 1.021875000000001 ============================== Iteration 3 Current scale = 1.021875000000001 Pressure = 30551.557620 New scale = 1.024375000000001 ============================== Iteration 4 Current scale = 1.024375000000001 Pressure = -10347.856110 Step reduced to 0.00125 New scale = 1.023125000000001 ============================== Iteration 5 Current scale = 1.023125000000001 Pressure = 13685.389391 Step reduced to 0.000625 New scale = 1.023750000000001 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 18381.905000 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -6715.438320 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = 20429.983650 Step reduced to 0.0025 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = 4997.195800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 894.452300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -13268.608300 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -11443.917680 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = 18534.848690 Step reduced to 0.0025 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = 16465.633200 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = 9098.264800 New scale = 1.0600000000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2996.70 K Uncertainty = 106.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.6299387202926 106.76718474478510 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.6299387202926 106.76718474478510 possibilities: current fit 0 2997.6299387202926 106.76718474478510 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 -10.160489 0.129145 1003.290199 11.357732 -420.584949 0.00000016 up 5.820e-11 Pm (6) 1500/1 -10.086127 0.194384 1510.111370 11.502639 -7533.461508 0.00000027 up 1.100e-08 P1 (1) 2000/1 -10.010397 0.259592 2016.697450 11.603736 993.886751 -0.00000074 down 1.680e-09 P1 (1) 2800/1 -9.794566 0.356564 2770.042805 11.905769 17779.170505 -0.00000900 down 1.440e-08 2800/2 -9.659379 0.356575 2770.124920 12.415913 -3618.610900 0.00000052 up 1.510e-07 P1 (1) 2800/3 -9.753632 0.362707 2817.762450 12.047641 1771.771725 -0.00001100 down 2.960e-08 P1 (1) 2800/4 -9.769146 0.357538 2777.609655 12.169346 -238.609158 0.00000033 up 8.470e-08 P1 (1) 3200/1 -9.288175 0.410621 3189.992935 14.783068 -440.114985 0.00001137 up 6.480e-05 P1 (1) 3200/2 -9.290509 0.411978 3200.535680 14.782510 -99.654140 0.00000976 up 5.370e-05 P1 (1) 3200/3 -9.281469 0.404886 3145.436880 14.714419 4087.389695 0.00001185 up 4.080e-05 P1 (1) 3200/4 -9.279601 0.414987 3223.915130 14.766524 -2642.241264 0.00001210 up 4.150e-05 P1 (1) 3600/1 -9.197090 0.468873 3642.536080 15.119544 -1846.850248 0.00001369 up 6.060e-05 P1 (1) 500/1 -10.227837 0.063706 494.915133 11.252602 -1536.935861 -0.00000007 down 3.680e-09 P-6m2 (187) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.13 K Uncertainty = 106.95 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/cost_table.out Collected 73 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 73 Total wall time = 28:04:36 Total seconds = 101076 Total GPU hours = 28.08 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.132464689787 STD_LMP = 106.94893890425267 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.74190521 PBE_energy_eV_per_atom = -9.89683706 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.29232990 PBE_energy_eV_per_atom = -9.47823104 DH_LMP_raw_PBE = 0.44957531 eV/atom DH_LMP_PBE = 0.36282775 eV/atom DH_PBE = 0.33185846 eV/atom Cp_solid_PBE = 2.03289116e-04 eV/atom/K Cp_liquid_PBE = 2.30448698e-04 eV/atom/K Cp_avg_PBE = 2.16868907e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.41860602 eV/atom MT_PBE = 2741.31114886 K