======================================================================================================= 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: 8.2799656800000001 -8.6212456700000004 6.1427956200000002 10.400119199999999 8.5850712300000005 -6.1427956200000002 1.0600767600000001 8.6031584500000005 12.285591240000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.439 14.819 15.036 87.578 87.142 97.396 In UNIT-cell, number of atoms: 4 4 16 total: 24 Inverse Matrix is: 5.3445162847955516E-002 5.3595190106278764E-002 7.5013629161619486E-005 -4.5330945683427035E-002 3.2141488438340374E-002 3.8736217060883711E-002 2.7132054682728751E-002 -2.7132054682728751E-002 5.4264109365457502E-002 In SUPER-cell, number of atoms: 48 48 192 total: 288 POSCAR_STRCT atoms = 288 Accepted radius = 14 with 288 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps ['Cr', 'P', 'O'] elements: ['Cr', 'P', 'O'] counts: [48, 48, 192] solid atom IDs: 1:288 liquid atom IDs: 289:576 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 = 32409.491200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1992.382940 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 29905.400000 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -5628.577841 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 7111.299877 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = 4499.137115 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 71624.929800 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 45652.707500 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = 32744.949900 New scale = 1.0475 ============================== Iteration 4 Current scale = 1.0475 Pressure = 19574.551500 New scale = 1.0575 ============================== Iteration 5 Current scale = 1.0575 Pressure = 10042.443800 New scale = 1.0675000000000001 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = 20624.930100 New scale = 1.0775000000000001 ============================== Iteration 2 Current scale = 1.0775000000000001 Pressure = 15583.690000 New scale = 1.0875000000000001 ============================== Iteration 3 Current scale = 1.0875000000000001 Pressure = 7997.785900 New scale = 1.0975000000000001 ============================== Iteration 4 Current scale = 1.0975000000000001 Pressure = 6063.375900 New scale = 1.1075000000000002 ============================== Iteration 5 Current scale = 1.1075000000000002 Pressure = -192.955020 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7245.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7245.5974428631507 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.1075000000000002 ============================== Iteration 1 Current scale = 1.1075000000000002 Pressure = -5818.270680 Step reduced to 0.005 New scale = 1.1025000000000003 ============================== Iteration 2 Current scale = 1.1025000000000003 Pressure = -4017.803960 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7279.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7270.4538564844888 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = 4923.949800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7279.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7274.4813292872723 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -4077.897600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -725.670430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = 3246.908900 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 1624.7472505811695 STD_LMP = 39.84881294255 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.20812243 PBE_energy_eV_per_atom = -7.31618926 N_solid_PBE = 5 SEM_lammps_solid_PBE = 4.91239773e-03 eV/atom SEM_PBE_solid = 7.04766584e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.16044589 PBE_energy_eV_per_atom = -7.27034312 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.08785225e-02 eV/atom SEM_PBE_liquid = 1.09982482e-02 eV/atom DH_LMP_raw_PBE = 0.04767654 eV/atom DH_LMP_PBE = 0.02837785 eV/atom DH_PBE = 0.02654745 eV/atom STD_DH_LMP_PBE = 1.19362432e-02 eV/atom STD_DH_PBE = 1.30625823e-02 eV/atom COV_DH_PBE_LMP = 1.43545060e-04 (eV/atom)^2 Cp_solid_PBE = 1.10278241e-04 eV/atom/K Cp_liquid_PBE = 3.97629861e-04 eV/atom/K Cp_avg_PBE = 1.65417361e-04 eV/atom/K DeltaT_PBE = 116.67 K DH_raw_PBE = 0.04584614 eV/atom MT_PBE = 1519.94955325 K STD_PBE = 298.43435930 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 1624.7472505811695 STD_LMP = 39.84881294255 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.21299094 R2SCAN_energy_eV_per_atom = -9.63009586 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 5.31285761e-03 eV/atom SEM_R2SCAN_solid = 6.74075728e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.17701380 R2SCAN_energy_eV_per_atom = -9.58912158 N_liquid_R2SCAN = 2 SEM_lammps_liquid_R2SCAN = 8.61276042e-03 eV/atom SEM_R2SCAN_liquid = 1.15126110e-02 eV/atom DH_LMP_raw_R2SCAN = 0.03597714 eV/atom DH_LMP_R2SCAN = 0.02283776 eV/atom DH_R2SCAN = 0.02783490 eV/atom STD_DH_LMP_R2SCAN = 1.01195898e-02 eV/atom STD_DH_R2SCAN = 1.33408403e-02 eV/atom COV_DH_R2SCAN_LMP = 1.30521513e-04 (eV/atom)^2 Cp_solid_R2SCAN = 1.57672569e-04 eV/atom/K Cp_liquid_R2SCAN = 1.57672569e-04 eV/atom/K Cp_avg_R2SCAN = 1.57672569e-04 eV/atom/K DeltaT_R2SCAN = 83.33 K DH_raw_R2SCAN = 0.04097428 eV/atom MT_R2SCAN = 1980.25900048 K STD_R2SCAN = 250.58359700 K === DFT corrections end === 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = 2881.534100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = 2719.148700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = 4049.657810 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 2 | 2 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1619.27 K Uncertainty = 6533.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1619.2687125000000 6530.9248655098627 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 2 2 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.1025000000000003 ============================== Iteration 1 Current scale = 1.1025000000000003 Pressure = -1393.559200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.1025000000000003 ============================== Iteration 1 Current scale = 1.1025000000000003 Pressure = -4308.743940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.1025000000000003 ============================== Iteration 1 Current scale = 1.1025000000000003 Pressure = -2507.830300 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 2 | 2 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1624.69 K Uncertainty = 40.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1624.7443227257127 39.831244130885544 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 2 2 4 1750 0 4 4 2000 0 1 1 current fit 1 1624.7443227257127 39.831244130885544 possibilities: current fit 0 1624.7443227257127 39.831244130885544 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 -7.452495 0.129705 1005.183027 11.128831 1456.195110 -0.00000029 down 1.120e-09 P1 (1) 1500/1 -7.235758 0.192728 1493.598515 13.281525 4297.803343 -0.00000026 down 2.590e-06 P1 (1) 1500/2 -7.209881 0.192578 1492.438190 13.762857 4608.102435 0.00000111 up 2.240e-06 P1 (1) 1500/3 -7.214831 0.191371 1483.085795 13.636687 -567.544033 0.00000069 up 1.180e-06 P1 (1) 1500/4 -7.237672 0.193404 1498.838915 13.397329 1017.963370 -0.00000018 down 1.640e-06 P1 (1) 1625/1 -7.185372 0.209176 1621.067590 13.729594 1406.573540 -0.00000007 down 3.960e-06 P1 (1) 1625/2 -7.196414 0.210570 1631.875035 13.835424 6990.256704 0.00000016 up 6.890e-07 P1 (1) 1625/3 -7.179421 0.209298 1622.016725 13.993573 7143.317695 0.00000197 up 3.090e-06 P1 (1) 1625/4 -7.210810 0.207618 1608.999245 13.693682 3997.923784 -0.00000130 down 1.530e-06 P1 (1) 1750/1 -7.141754 0.226062 1751.935155 14.985680 4183.583011 -0.00000033 down 6.340e-06 P1 (1) 1750/2 -7.136903 0.227767 1765.145370 15.103265 5788.159225 -0.00000156 down 7.700e-06 P1 (1) 1750/3 -7.134278 0.226269 1753.534915 15.168168 5982.628266 -0.00000123 down 5.980e-06 P1 (1) 1750/4 -7.146612 0.228475 1770.635970 14.992985 4510.775651 -0.00000069 down 5.060e-06 P1 (1) 2000/1 -7.074306 0.257095 1992.434460 15.535228 7115.318230 -0.00000098 down 2.340e-05 P1 (1) 500/1 -7.520432 0.064163 497.248679 10.975586 -774.868035 0.00000013 up 1.920e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 2 | 2 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1624.75 K Uncertainty = 39.85 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 43 Total wall time = 3:04:35 Total seconds = 11075 Total GPU hours = 3.08 ====================================