======================================================================================================= 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: -5.1944464200000002 -7.3460536100000002 5.9980248400000011 -2.5972231800000003 7.3460536699999999 7.4975371400000004 -9.5231518000000008 2.4486845499999998 -4.4985247199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.813 10.813 10.813 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002 -6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002 5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-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/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] 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 = -4679.328396 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 = 32397.492800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -37243.836900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4034.325520 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 32829.532200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -30898.225100 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -1315.614380 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 33771.162000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -29788.565000 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 387.319580 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6617.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.7473180309062 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 62355.785000 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -7173.204227 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 20851.040440 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 16267.545240 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = -1433.391960 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/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 = 9743.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9723.9117424186934 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 110771.171800 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 31845.459630 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 12439.921160 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = -40854.334200 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -30713.450900 New scale = 1.0450000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/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 = 12769.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12763.140347856206 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 74626.977300 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 67602.610500 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = 12638.895027 New scale = 1.0750000000000006 ============================== Iteration 4 Current scale = 1.0750000000000006 Pressure = -609.811900 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/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 = 17737.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17697.068516720654 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: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -40119.813800 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = -35012.653500 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = -19530.887211 New scale = 1.060000000000001 ============================== Iteration 4 Current scale = 1.060000000000001 Pressure = -13794.710190 New scale = 1.055000000000001 ============================== Iteration 5 Current scale = 1.055000000000001 Pressure = -2286.539628 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/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 = 16720.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16725.656735815526 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: 1.055000000000001 ============================== Iteration 1 Current scale = 1.055000000000001 Pressure = 21390.286100 New scale = 1.065000000000001 ============================== Iteration 2 Current scale = 1.065000000000001 Pressure = -44202.045570 Step reduced to 0.005 New scale = 1.0600000000000012 ============================== Iteration 3 Current scale = 1.0600000000000012 Pressure = -18051.984610 New scale = 1.0550000000000013 ============================== Iteration 4 Current scale = 1.0550000000000013 Pressure = 7726.426140 Step reduced to 0.0025 New scale = 1.0575000000000012 ============================== Iteration 5 Current scale = 1.0575000000000012 Pressure = -19069.468210 Step reduced to 0.00125 New scale = 1.0562500000000012 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0562500000000012 ============================== Iteration 1 Current scale = 1.0562500000000012 Pressure = 17866.106020 New scale = 1.0662500000000013 ============================== Iteration 2 Current scale = 1.0662500000000013 Pressure = -17309.669780 Step reduced to 0.005 New scale = 1.0612500000000014 ============================== Iteration 3 Current scale = 1.0612500000000014 Pressure = -24601.290680 New scale = 1.0562500000000015 ============================== Iteration 4 Current scale = 1.0562500000000015 Pressure = -1079.262389 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0562500000000015 ============================== Iteration 1 Current scale = 1.0562500000000015 Pressure = 5607.110800 New scale = 1.0662500000000015 ============================== Iteration 2 Current scale = 1.0662500000000015 Pressure = -15802.227780 Step reduced to 0.005 New scale = 1.0612500000000016 ============================== Iteration 3 Current scale = 1.0612500000000016 Pressure = -23873.434970 New scale = 1.0562500000000017 ============================== Iteration 4 Current scale = 1.0562500000000017 Pressure = 73.177990 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: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -6704.693029 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = 2214.129490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 16066.811990 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = 7323.852000 New scale = 1.0900000000000007 ============================== Iteration 3 Current scale = 1.0900000000000007 Pressure = -31045.589360 Step reduced to 0.005 New scale = 1.0850000000000009 ============================== Iteration 4 Current scale = 1.0850000000000009 Pressure = -10399.914680 New scale = 1.080000000000001 ============================== Iteration 5 Current scale = 1.080000000000001 Pressure = 10006.221939 Step reduced to 0.0025 New scale = 1.082500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.082500000000001 ============================== Iteration 1 Current scale = 1.082500000000001 Pressure = -14596.241980 Step reduced to 0.005 New scale = 1.077500000000001 ============================== Iteration 2 Current scale = 1.077500000000001 Pressure = -6204.972360 New scale = 1.0725000000000011 ============================== Iteration 3 Current scale = 1.0725000000000011 Pressure = 14449.829000 Step reduced to 0.0025 New scale = 1.075000000000001 ============================== Iteration 4 Current scale = 1.075000000000001 Pressure = -13416.741470 Step reduced to 0.00125 New scale = 1.073750000000001 ============================== Iteration 5 Current scale = 1.073750000000001 Pressure = 6262.309490 Step reduced to 0.000625 New scale = 1.0743750000000012 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.35 K Uncertainty = 106.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.3289964180967 106.81740495115838 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 4 0 4 4400 0 4 4 current fit 1 4199.3289964180967 106.81740495115838 possibilities: current fit 0 4199.3289964180967 106.81740495115838 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 -9.700102 0.129401 1004.892797 9.878106 -3928.732115 0.00000035 up 2.580e-09 1500/1 -9.632440 0.194348 1509.261045 10.033280 -616.482729 0.00000020 up 2.280e-09 2000/1 -9.557442 0.257397 1998.884645 10.219257 206.463056 -0.00000021 down 2.480e-08 2800/1 -9.399129 0.360607 2800.388205 10.639612 -8589.926035 0.00000069 up 3.290e-08 3600/1 -9.252386 0.469726 3647.772445 11.042954 -6705.501366 -0.00000537 down 1.500e-07 4000/1 -9.114803 0.514537 3995.767935 11.428373 -9586.380377 -0.00000332 down 3.600e-08 4000/2 -9.146760 0.517598 4019.540430 11.276178 3998.654270 -0.00000289 down 2.590e-07 4000/3 -9.160942 0.520786 4044.298890 11.283901 -3984.508073 -0.00000659 down 7.460e-08 4000/4 -9.151269 0.520014 4038.301125 11.325911 -6692.824310 -0.00000915 down 1.910e-07 4400/1 -8.529527 0.559781 4347.121645 13.585916 35196.532755 0.00001734 up 1.540e-04 4400/2 -8.720711 0.548767 4261.587790 12.298203 58690.915150 0.00004097 up 4.740e-05 4400/3 -8.524493 0.557773 4331.530260 13.731516 27925.203075 0.00001404 up 1.300e-04 4400/4 -8.545830 0.558393 4336.340865 13.363546 38177.418205 0.00001816 up 1.630e-04 500/1 -9.767029 0.064891 503.924464 9.691462 4038.982992 -0.00000004 down 3.300e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.47 K Uncertainty = 106.72 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/dc78bbb1-cff3-4689-a6d7-f6c684c085ac/TiN/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 68 Total wall time = 22:16:39 Total seconds = 80199 Total GPU hours = 22.28 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4199.469377351199 STD_LMP = 106.72008802432472 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.13800767 PBE_energy_eV_per_atom = -9.19991157 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.56058475 PBE_energy_eV_per_atom = -8.66601438 DH_LMP_raw_PBE = 0.57742292 eV/atom DH_LMP_PBE = 0.50795804 eV/atom DH_PBE = 0.46443232 eV/atom Cp_solid_PBE = 1.73662190e-04 eV/atom/K Cp_liquid_PBE = 1.73662190e-04 eV/atom/K Cp_avg_PBE = 1.73662190e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.53389719 eV/atom MT_PBE = 3839.62678673 K