======================================================================================================= 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: -4.5731648399999996 6.4674312799999996 -7.9209526800000001 -9.1463256400000006 -6.4674312399999998 0.0000000000000000 -4.5731648399999996 6.4674312799999996 7.9209526800000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.202 11.202 11.202 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.6444501978209649E-002 -7.2889004407225802E-002 -3.6444501978209649E-002 5.1540290187967991E-002 -5.1540312953697147E-002 5.1540290187967991E-002 -6.3123720112919543E-002 0.0000000000000000 6.3123720112919543E-002 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps ['Th', 'O'] elements: ['Th', 'O'] counts: [32, 64] 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 = -2682.081259 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 = 21573.714200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -23093.811400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3570.649659 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 = 34852.018700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -7203.378002 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 14192.526116 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = 3698.050136 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 38759.015000 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 5654.561223 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -28524.746690 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -12272.344073 New scale = 1.0225000000000004 ============================== Iteration 5 Current scale = 1.0225000000000004 Pressure = 5893.816937 Step reduced to 0.0025 New scale = 1.0250000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 6620.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.9675172356956 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 37656.782048 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 14348.769410 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -13638.974650 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -3902.554520 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 9738.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9732.4412681098402 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: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 26096.026200 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = 9443.843292 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -7937.831060 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -3089.029490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 12775.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12772.533530335930 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: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 24779.068700 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -1624.086330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 17717.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17751.347571822236 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: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -20156.835387 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -1435.820990 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/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 = 17702.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17692.589707994503 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: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -801.753350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 531.962600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -5565.797923 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 6133.777960 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 469.876435 Converged! 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: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = -6905.275740 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = 711.293200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0550000000000008 ============================== Iteration 1 Current scale = 1.0550000000000008 Pressure = 5500.317940 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = -4387.149310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0650000000000008 ============================== Iteration 1 Current scale = 1.0650000000000008 Pressure = -1304.480340 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.76 K Uncertainty = 105.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.9059097281365 105.36489130727591 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 0 4 4 4400 0 1 1 current fit 1 3797.9059097281365 105.36489130727591 possibilities: current fit 0 3797.9059097281365 105.36489130727591 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 -9.529489 0.129342 1005.868764 15.245151 -426.021366 -0.00000007 down 1.820e-08 1500/1 -9.453392 0.192215 1494.825175 15.536329 1525.435588 -0.00000045 down 7.100e-09 2000/1 -9.370357 0.255513 1987.081530 15.788511 8356.005631 -0.00000220 down 1.490e-07 2800/1 -9.162714 0.358464 2787.715500 16.816258 -760.577796 -0.00000284 down 1.580e-07 3600/1 -8.867773 0.462112 3593.770115 18.201306 2317.153270 0.00000538 up 1.170e-06 3600/2 -8.870042 0.457921 3561.178370 18.122627 2636.642105 0.00000876 up 8.710e-07 3600/3 -8.842157 0.455605 3543.167170 18.259281 4565.725655 0.00001098 up 4.700e-07 3600/4 -8.853936 0.459762 3575.493930 18.161204 539.181105 0.00000967 up 9.880e-08 4000/1 -8.725213 0.508332 3953.213315 18.928942 14964.932445 0.00000951 up 1.280e-05 4000/2 -8.700882 0.505609 3932.042580 18.761492 34376.515910 0.00002482 up 3.990e-05 4000/3 -8.687104 0.511791 3980.115635 19.095603 24949.539740 0.00002030 up 4.490e-05 4000/4 -8.669983 0.507569 3947.280000 19.242158 24697.378679 0.00001942 up 6.810e-05 4400/1 -8.583739 0.563179 4379.756995 20.068923 17763.665628 0.00000824 up 8.010e-05 500/1 -9.597733 0.064055 498.146653 14.973246 1130.212193 -0.00000010 down 1.090e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.05 K Uncertainty = 105.65 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/e8f67fae-b890-4283-92a7-37279dc23074/ThO2/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 49 Total wall time = 25:36:59 Total seconds = 92219 Total GPU hours = 25.62 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.0523347412122 STD_LMP = 105.64961394305061 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.85138229 PBE_energy_eV_per_atom = -8.88263907 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.67993828 PBE_energy_eV_per_atom = -8.70999410 DH_LMP_raw_PBE = 0.17144401 eV/atom DH_LMP_PBE = 0.07233942 eV/atom DH_PBE = 0.07354039 eV/atom Cp_solid_PBE = 2.41730610e-04 eV/atom/K Cp_liquid_PBE = 2.53792318e-04 eV/atom/K Cp_avg_PBE = 2.47761464e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.17264498 eV/atom MT_PBE = 3860.09039525 K