======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps ['C', 'N', 'Nb'] elements: ['C', 'N', 'Nb'] counts: [16, 16, 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 = -48208.880200 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -14190.866680 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 21221.984900 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 3067.139501 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9924999999999999 ============================== Iteration 1 Current scale = 0.9924999999999999 Pressure = 29342.990900 New scale = 1.0025 ============================== Iteration 2 Current scale = 1.0025 Pressure = -37130.753200 Step reduced to 0.005 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -6173.198192 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 29343.617700 Step reduced to 0.0025 New scale = 0.9949999999999999 ============================== Iteration 5 Current scale = 0.9949999999999999 Pressure = 12057.810040 New scale = 0.9974999999999998 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9974999999999998 ============================== Iteration 1 Current scale = 0.9974999999999998 Pressure = 23848.549900 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -39780.670100 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -6924.204730 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 23844.879200 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 8318.523453 New scale = 1.0025 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 33118.598200 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -34034.265600 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 2685.721170 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 6626.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6612.0422322818658 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: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 58025.321200 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 12677.455400 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -57843.035190 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -29989.330700 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = 1233.092280 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 9723.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9747.4095241616542 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 44064.770800 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 19074.914438 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -42373.964900 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -24714.273600 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 16268.160230 Step reduced to 0.0025 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 12740.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12773.819998588642 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 86569.584100 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 39745.948300 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 7523.408430 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = -35212.292350 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = -14145.834140 New scale = 1.0500000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 17716.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17703.350393941186 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: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -39434.739590 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -14109.503390 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 13523.937600 Step reduced to 0.0025 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = -1786.458802 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 17720.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17744.051693520647 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -3585.380502 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 14647.544390 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -16052.412045 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -22986.065520 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = -1277.342040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 12910.940420 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -32470.943710 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -31356.604310 New scale = 1.030000000000001 ============================== Iteration 4 Current scale = 1.030000000000001 Pressure = -18033.138590 New scale = 1.025000000000001 ============================== Iteration 5 Current scale = 1.025000000000001 Pressure = 31835.005700 Step reduced to 0.0025 New scale = 1.027500000000001 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: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -15076.923220 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 14666.756560 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -9276.732966 Step reduced to 0.00125 New scale = 1.038750000000001 ============================== Iteration 4 Current scale = 1.038750000000001 Pressure = 19001.041360 Step reduced to 0.000625 New scale = 1.039375000000001 ============================== Iteration 5 Current scale = 1.039375000000001 Pressure = 2579.209425 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.039375000000001 ============================== Iteration 1 Current scale = 1.039375000000001 Pressure = 37071.919000 New scale = 1.049375000000001 ============================== Iteration 2 Current scale = 1.049375000000001 Pressure = -7829.723190 Step reduced to 0.005 New scale = 1.0443750000000012 ============================== Iteration 3 Current scale = 1.0443750000000012 Pressure = -3936.933330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0443750000000012 ============================== Iteration 1 Current scale = 1.0443750000000012 Pressure = -22533.961260 Step reduced to 0.005 New scale = 1.0393750000000013 ============================== Iteration 2 Current scale = 1.0393750000000013 Pressure = 15717.264420 Step reduced to 0.0025 New scale = 1.0418750000000012 ============================== Iteration 3 Current scale = 1.0418750000000012 Pressure = 16876.955880 New scale = 1.0443750000000012 ============================== Iteration 4 Current scale = 1.0443750000000012 Pressure = 12490.367330 New scale = 1.046875000000001 ============================== Iteration 5 Current scale = 1.046875000000001 Pressure = -17363.439020 Step reduced to 0.00125 New scale = 1.0456250000000011 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3988.55 K Uncertainty = 12455.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3988.5506708150733 12423.451150734938 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 1 3 4 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 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 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 7345.078100 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -5640.711900 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = 17211.010430 Step reduced to 0.0025 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = -2005.450940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0575000000000008 ============================== Iteration 1 Current scale = 1.0575000000000008 Pressure = 8585.435670 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = 3732.489490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0675000000000008 ============================== Iteration 1 Current scale = 1.0675000000000008 Pressure = -21269.619070 Step reduced to 0.005 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = -942.742300 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.80 K Uncertainty = 116.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3916.5707901180135 116.29894000758415 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 1 3 4 4400 0 4 4 current fit 1 3916.5707901180135 116.29894000758415 possibilities: current fit 0 3916.5707901180135 116.29894000758415 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 -9.999593 0.125149 975.815465 11.609702 363.439757 0.00000074 up 1.830e-09 1500/1 -9.936433 0.190943 1488.830255 11.779336 -3918.789885 0.00000189 up 1.280e-08 2000/1 -9.874312 0.256676 2001.365480 11.915512 2302.353243 0.00000011 up 2.800e-10 2800/1 -9.762246 0.356581 2780.348645 12.102132 16349.513255 -0.00000317 down 5.600e-08 3600/1 -9.586347 0.457152 3564.533400 12.571308 11310.435334 -0.00000541 down 8.560e-08 3600/2 -9.591147 0.465213 3627.379985 12.613430 7021.602365 -0.00000455 down 1.700e-07 3600/3 -9.557062 0.460343 3589.414180 12.645581 11143.467222 0.00000164 up 1.040e-07 3600/4 -9.572448 0.469538 3661.106955 12.775976 -13831.366366 -0.00000685 down 2.900e-08 4000/1 -9.013029 0.498931 3890.289935 14.039408 35821.929245 0.00005340 up 6.450e-05 4000/2 -8.997696 0.514415 4011.023775 14.339491 25474.757425 0.00004990 up 8.190e-05 4000/3 -9.340008 0.505938 3944.924055 13.496974 -14478.465210 -0.00001171 down 3.310e-07 4000/4 -8.967681 0.506247 3947.332530 14.756432 16583.608066 0.00001380 up 1.180e-04 4400/1 -8.859639 0.549893 4287.655095 15.218108 14906.679251 0.00001898 up 1.330e-04 4400/2 -8.863957 0.567330 4423.614475 15.327987 10909.451738 0.00001125 up 1.250e-04 4400/3 -8.853277 0.561288 4376.503810 15.379299 5095.860608 0.00000993 up 1.150e-04 4400/4 -8.834514 0.559158 4359.892780 15.377554 5334.580440 0.00001644 up 1.470e-04 500/1 -10.066257 0.063414 494.453733 11.440647 1891.373050 -0.00000012 down 1.710e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.64 K Uncertainty = 117.57 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/cost_table.out Collected 84 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 84 Total wall time = 10:54:34 Total seconds = 39274 Total GPU hours = 10.91 ==================================== /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps ['C', 'N', 'Nb'] elements: ['C', 'N', 'Nb'] counts: [16, 16, 32] 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/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3917.16 K Uncertainty = 116.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3916.7484120588774 116.34805253433495 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 1 3 4 4400 0 4 4 current fit 1 3916.7484120588774 116.34805253433495 possibilities: current fit 0 3916.7484120588774 116.34805253433495 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 -9.999593 0.125149 975.815465 11.609702 363.439757 0.00000074 up 1.830e-09 1500/1 -9.936433 0.190943 1488.830255 11.779336 -3918.789885 0.00000189 up 1.280e-08 2000/1 -9.874312 0.256676 2001.365480 11.915512 2302.353243 0.00000011 up 2.800e-10 2800/1 -9.762246 0.356581 2780.348645 12.102132 16349.513255 -0.00000317 down 5.600e-08 3600/1 -9.586347 0.457152 3564.533400 12.571308 11310.435334 -0.00000541 down 8.560e-08 3600/2 -9.591147 0.465213 3627.379985 12.613430 7021.602365 -0.00000455 down 1.700e-07 3600/3 -9.557062 0.460343 3589.414180 12.645581 11143.467222 0.00000164 up 1.040e-07 3600/4 -9.572448 0.469538 3661.106955 12.775976 -13831.366366 -0.00000685 down 2.900e-08 4000/1 -9.013029 0.498931 3890.289935 14.039408 35821.929245 0.00005340 up 6.450e-05 4000/2 -8.997696 0.514415 4011.023775 14.339491 25474.757425 0.00004990 up 8.190e-05 4000/3 -9.340008 0.505938 3944.924055 13.496974 -14478.465210 -0.00001171 down 3.310e-07 4000/4 -8.967681 0.506247 3947.332530 14.756432 16583.608066 0.00001380 up 1.180e-04 4400/1 -8.859639 0.549893 4287.655095 15.218108 14906.679251 0.00001898 up 1.330e-04 4400/2 -8.863957 0.567330 4423.614475 15.327987 10909.451738 0.00001125 up 1.250e-04 4400/3 -8.853277 0.561288 4376.503810 15.379299 5095.860608 0.00000993 up 1.150e-04 4400/4 -8.834514 0.559158 4359.892780 15.377554 5334.580440 0.00001644 up 1.470e-04 500/1 -10.066257 0.063414 494.453733 11.440647 1891.373050 -0.00000012 down 1.710e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.38 K Uncertainty = 116.43 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/cost_table.out Collected 84 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 84 Total wall time = 10:54:34 Total seconds = 39274 Total GPU hours = 10.91 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3916.3754564895157 STD_LMP = 116.42969193510862 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.51510187 PBE_energy_eV_per_atom = -9.71157018 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.96535339 PBE_energy_eV_per_atom = -9.18471905 DH_LMP_raw_PBE = 0.54974849 eV/atom DH_LMP_PBE = 0.48081245 eV/atom DH_PBE = 0.45791509 eV/atom Cp_solid_PBE = 1.96437459e-04 eV/atom/K Cp_liquid_PBE = 2.34412760e-04 eV/atom/K Cp_avg_PBE = 2.15425110e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.52685113 eV/atom MT_PBE = 3729.86891342 K