======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 7.0063587500000004 6.0365023799999999 11.002129679999999 7.0063587500000004 -12.073004760000000 0.0000000000000000 7.0063587500000004 6.0365023799999999 -11.002129679999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.373 13.959 14.373 96.810 99.901 96.810 In UNIT-cell, number of atoms: 6 2 8 total: 16 Inverse Matrix is: 4.7575830074834992E-002 4.7575830074834992E-002 4.7575830074834992E-002 2.7609807165630024E-002 -5.5219614331260047E-002 2.7609807165630024E-002 4.5445746827445142E-002 0.0000000000000000 -4.5445746827445142E-002 In SUPER-cell, number of atoms: 72 24 96 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps ['Na', 'As', 'O'] elements: ['Na', 'As', 'O'] counts: [72, 24, 96] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = 24101.694000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 13945.734140 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 3081.671461 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 17932.367100 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 10432.273320 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 1180.743283 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 18623.843200 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 14164.583400 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 9454.675230 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 1191.513790 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 12164.824510 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 10008.341280 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 4326.848250 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8259.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8278.8992865392847 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 10579.764500 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 5223.615330 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -1558.508664 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8255.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8253.0533143746106 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2873.026517 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7561.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7558.0069459759870 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -779.522636 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1634.895395 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1506.603200 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2085.371654 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1951.250480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4394.859850 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.15 K Uncertainty = 34.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 936.83174471234111 34.145633813968743 500 1 0 1 750 1 0 1 875 4 0 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 936.83174471234111 34.145633813968743 possibilities: current fit 0 936.83174471234111 34.145633813968743 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 -5.030666 0.128769 998.802160 17.448786 391.681753 0.00000255 up 4.040e-06 P1 (1) 1000/2 -5.043433 0.128352 995.565649 17.589706 -373.614739 0.00000029 up 7.130e-06 P1 (1) 1000/3 -5.029393 0.129097 1001.346430 17.656571 790.627184 0.00000123 up 6.510e-06 P1 (1) 1000/4 -5.044479 0.128547 997.080301 17.487072 184.901222 0.00000271 up 4.390e-06 P1 (1) 1500/1 -4.890047 0.193312 1499.433890 19.505684 3077.202681 -0.00000034 down 8.790e-06 P1 (1) 2000/1 -4.792330 0.257717 1998.991785 20.602214 6304.838236 -0.00000127 down 4.830e-05 P1 (1) 500/1 -5.190638 0.064468 500.050422 15.911533 832.545246 -0.00000033 down 8.490e-09 P1 (1) 750/1 -5.132596 0.097276 754.522270 16.347462 1640.304199 -0.00000187 down 1.160e-07 P1 (1) 875/1 -5.085351 0.112322 871.231130 16.969302 -258.563000 -0.00000056 down 2.310e-06 P1 (1) 875/2 -5.095624 0.112997 876.467791 16.897525 169.357916 -0.00000168 down 4.280e-07 P1 (1) 875/3 -5.083067 0.112887 875.612873 17.014807 -770.437641 -0.00000028 down 4.600e-07 P1 (1) 875/4 -5.076729 0.113439 879.893904 17.033109 -1394.586027 0.00000029 up 1.740e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 936.94 K Uncertainty = 34.08 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/cost_table.out Collected 35 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 35 Total wall time = 2:27:30 Total seconds = 8850 Total GPU hours = 2.46 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 936.9436964449357 STD_LMP = 34.08089454061813 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 936.9436964449357 STD_LMP = 34.08089454061813 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===