======================================================================================================= 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/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/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 = -15830.146800 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23316.666000 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4069.068760 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 = 31970.701500 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -43520.585700 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -7177.692890 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 31970.701500 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 12240.721470 New scale = 1.0025 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 = 26614.596300 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -45704.564800 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -11613.548090 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 26614.596300 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 7932.922510 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 22271.871380 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -47800.804500 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -13812.465900 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 22097.249640 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 4006.433140 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/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 = 6624.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6603.9720012198841 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 = 63519.989900 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -1225.069003 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/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 = 9757.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9743.3528222385758 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 109782.202100 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 62842.517500 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 18960.047930 New scale = 1.0500000000000003 ============================== Iteration 4 Current scale = 1.0500000000000003 Pressure = -14683.926480 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 5 Current scale = 1.0450000000000004 Pressure = -8362.337150 New scale = 1.0400000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 14280.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14281.688643250662 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -21707.875540 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -2843.934110 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13759.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13792.959280790743 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -20228.628186 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 22572.527916 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = 4079.619800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 21125.667890 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -38022.798800 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = -7063.516802 New scale = 1.0325000000000009 ============================== Iteration 4 Current scale = 1.0325000000000009 Pressure = 22569.571000 Step reduced to 0.0025 New scale = 1.0350000000000008 ============================== Iteration 5 Current scale = 1.0350000000000008 Pressure = 8855.188420 New scale = 1.0375000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 8906.667740 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -47382.886100 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -48872.383800 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = 4394.892370 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/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 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 12493.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3297.0328444544002 12489.736329166662 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: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -18496.335720 Step reduced to 0.005 New scale = 1.032500000000001 ============================== Iteration 2 Current scale = 1.032500000000001 Pressure = 20129.765690 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = 24640.363700 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = -8876.817160 Step reduced to 0.00125 New scale = 1.036250000000001 ============================== Iteration 5 Current scale = 1.036250000000001 Pressure = 14754.632000 Step reduced to 0.000625 New scale = 1.036875000000001 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 18855.779300 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -17802.918500 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = 145.890733 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 16539.729200 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -30117.691750 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -7987.092677 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = 12194.119977 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 5 Current scale = 1.0475000000000008 Pressure = -9765.803430 Step reduced to 0.00125 New scale = 1.0462500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 6327.152914 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = -24151.212956 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 3 Current scale = 1.051250000000001 Pressure = -7047.983532 New scale = 1.046250000000001 ============================== Iteration 4 Current scale = 1.046250000000001 Pressure = 2982.046413 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 3399.06 K Uncertainty = 107.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.2445129478165 107.47441875378051 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 3399.2445129478165 107.47441875378051 possibilities: current fit 0 3399.2445129478165 107.47441875378051 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 -9.998017 0.129090 1002.477962 11.707491 90.972870 -0.00000047 down 9.970e-09 1500/1 -9.932175 0.197236 1531.683230 11.881616 -6983.263456 0.00000016 up 8.390e-09 2000/1 -9.854703 0.254010 1972.577350 12.002162 1801.519304 0.00000046 up 7.580e-09 2800/1 -9.708476 0.364295 2829.021145 12.350446 -3532.829590 -0.00000259 down 1.260e-09 3200/1 -9.630335 0.416745 3236.339685 12.437725 16563.401400 -0.00001692 down 2.730e-08 3200/2 -9.626906 0.410084 3184.607825 12.463145 13120.467485 -0.00001199 down 1.590e-07 3200/3 -9.584654 0.410351 3186.686010 12.559781 13355.899336 -0.00001011 down 1.030e-07 3200/4 -9.581382 0.413360 3210.055145 12.519957 22367.131850 -0.00001180 down 1.420e-07 3600/1 -9.088249 0.454650 3530.699185 13.926698 4046.388980 0.00003465 up 2.780e-05 3600/2 -9.045524 0.454352 3528.385540 13.985900 6329.225437 0.00002961 up 4.890e-05 3600/3 -8.986895 0.458982 3564.343915 14.241346 6469.727245 0.00002027 up 5.970e-05 3600/4 -9.127982 0.457611 3553.694530 13.680461 19742.935232 0.00003217 up 2.750e-05 500/1 -10.062092 0.062961 488.939168 11.550320 2269.060073 0.00000033 up 3.010e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 3398.69 K Uncertainty = 107.72 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ce0b3484-d0c6-4bfd-abe2-cfae86ac641a/NbC/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 = 48:38:30 Total seconds = 175110 Total GPU hours = 48.64 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.6892550041766 STD_LMP = 107.72362899938479 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.62355824 PBE_energy_eV_per_atom = -9.78052287 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.02732292 PBE_energy_eV_per_atom = -9.14058226 DH_LMP_raw_PBE = 0.59623532 eV/atom DH_LMP_PBE = 0.53037907 eV/atom DH_PBE = 0.57408435 eV/atom Cp_solid_PBE = 1.64640637e-04 eV/atom/K Cp_liquid_PBE = 1.64640637e-04 eV/atom/K Cp_avg_PBE = 1.64640637e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.63994061 eV/atom MT_PBE = 3678.75437891 K