======================================================================================================= 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: -2.0809730000000002 0.0000000000000000 10.404865000000001 10.404865000000001 4.1619460000000004 2.0809730000000002 -4.1619460000000004 10.404865000000001 -2.0809730000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.611 11.398 11.398 91.910 96.167 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -2.2130335943305064E-002 7.9036914083232365E-002 -3.1614765633292949E-002 9.4844296899878854E-003 3.4776242196622245E-002 8.2198390646561661E-002 9.1682820336549550E-002 1.5807382816646474E-002 -6.3229531266585891E-003 In SUPER-cell, number of atoms: 76 76 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 11 with 152 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps ['V', 'C'] elements: ['V', 'C'] counts: [76, 76] 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 = -10577.866310 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 26989.866800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7851.259460 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -10577.870800 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1528.395771 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 32876.765900 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -40300.380500 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -3577.271208 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 38987.941300 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -28724.416400 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = 4169.855642 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 40477.925700 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -28685.563100 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 9249.508200 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = -6277.576517 Step reduced to 0.00125 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = -1171.984608 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 6608.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.5698418212933 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 81973.373200 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 31310.543500 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -22811.089790 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 3321.227820 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 9723.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9729.5664432778194 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 92780.356900 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 49039.951200 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 24154.268200 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = -18876.392220 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = -7505.880049 New scale = 1.0500000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 14276.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14281.165495046514 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -55708.929200 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -23623.388240 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 340.576780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 13765.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13799.243571170240 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: 1.0400000000000007 ============================== Iteration 1 Current scale = 1.0400000000000007 Pressure = -16720.950909 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 2 Current scale = 1.0350000000000008 Pressure = 32246.465400 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 4813.262810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 20156.379900 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -24098.339280 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = 3568.303509 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 16688.513680 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -41187.796600 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -23302.660520 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = -19394.389590 New scale = 1.0375000000000012 ============================== Iteration 5 Current scale = 1.0375000000000012 Pressure = -4267.726960 Converged! 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 16789.528600 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -10900.088135 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -2793.183528 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 = 3433.578060 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 = 8446.667160 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -37700.443326 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = -4407.872330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 3398.34 K Uncertainty = 107.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.1504131062447 107.56017136644617 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 3399.1504131062447 107.56017136644617 possibilities: current fit 0 3399.1504131062447 107.56017136644617 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 -9.448181 0.130292 1011.306336 9.296680 -1995.756478 -0.00000038 down 1.530e-08 1500/1 -9.369997 0.191915 1489.619240 9.451295 1131.661005 -0.00000046 down 1.640e-07 2000/1 -9.305679 0.256354 1989.788085 9.580244 455.246977 0.00000085 up 2.890e-07 2800/1 -9.166694 0.359372 2789.395240 9.859709 3401.384905 -0.00000659 down 2.520e-08 3200/1 -9.022359 0.416639 3233.898915 10.192781 9382.987793 -0.00000360 down 4.680e-10 3200/2 -8.978886 0.410605 3187.062270 10.305769 385.328313 0.00000159 up 1.480e-07 3200/3 -8.989427 0.410543 3186.579375 10.286306 -163.474919 -0.00000438 down 1.450e-07 3200/4 -9.018557 0.416427 3232.249085 10.215531 -5136.365518 -0.00000344 down 1.750e-08 3600/1 -8.453067 0.462702 3591.430210 11.542862 -358.337846 0.00000923 up 1.370e-04 3600/2 -8.456138 0.463051 3594.140935 11.536494 -2014.361934 0.00000885 up 1.020e-04 3600/3 -8.435636 0.462696 3591.387895 11.552115 1817.841496 0.00001285 up 8.520e-05 3600/4 -8.445853 0.462188 3587.441215 11.567656 -829.957483 0.00000877 up 1.300e-04 500/1 -9.512005 0.064576 501.234111 9.146864 380.863453 -0.00000010 down 1.460e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 3398.64 K Uncertainty = 107.30 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 59 Total wall time = 24:17:50 Total seconds = 87470 Total GPU hours = 24.30 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.644446005149 STD_LMP = 107.30300013535945 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.00701488 PBE_energy_eV_per_atom = -9.01865079 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.44050535 PBE_energy_eV_per_atom = -8.49472027 DH_LMP_raw_PBE = 0.56650954 eV/atom DH_LMP_PBE = 0.49587180 eV/atom DH_PBE = 0.45329278 eV/atom Cp_solid_PBE = 1.76594337e-04 eV/atom/K Cp_liquid_PBE = 1.76594337e-04 eV/atom/K Cp_avg_PBE = 1.76594337e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.52393052 eV/atom MT_PBE = 3106.81307264 K