======================================================================================================= 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: 17.979915049999999 0.0000000000000000 0.0000000000000000 -0.48755070000000000 7.5359949999999998 6.5478284799999997 -0.48755070000000000 -7.5359949999999998 6.5478284799999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 17.980 9.995 9.995 97.870 92.796 92.796 In UNIT-cell, number of atoms: 20 4 40 total: 64 Inverse Matrix is: 5.5617615390235124E-002 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.6348239349946492E-002 -6.6348239349946492E-002 4.1412824722983441E-003 7.6361193871712418E-002 7.6361193871712418E-002 In SUPER-cell, number of atoms: 40 8 80 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [40, 8, 80] 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 = 9737.721840 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -19270.008550 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5441.506554 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9737.711930 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2166.871100 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 19729.308000 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -8950.424927 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 4472.282681 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 29291.727400 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 262.065603 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 28317.204050 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 5360.062910 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -11374.726069 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -5179.908930 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 2819.497667 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/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 = 6609.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.3364130989294 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 42655.381900 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 19348.570700 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 9684.396640 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -5937.648690 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 5 Current scale = 1.0525000000000007 Pressure = 2727.676530 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10772.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10800.050320764252 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 24429.327200 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -3750.962460 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10840.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10888.679797911451 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 10647.771820 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -6703.601770 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -3172.652100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -3096.034595 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -1968.320756 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 3555.918280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 3453.790930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -8248.175969 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 7704.568720 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 6689.929770 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 2850.838669 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/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 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9573.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9551.7308011413916 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -4511.983996 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -52.477670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -7528.699960 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = 16650.449840 Step reduced to 0.0025 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -666.877970 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/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 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.05 K Uncertainty = 111.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2319.2061397790153 112.71825328278449 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2319.2061397790153 112.71825328278449 possibilities: current fit 0 2319.2061397790153 112.71825328278449 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 -8.629880 0.130948 1017.032762 14.656078 -1647.360234 -0.00000085 down 5.830e-08 P1 (1) 1500/1 -8.528220 0.194235 1508.557495 15.072823 -1839.460681 0.00000053 up 7.250e-07 P1 (1) 2000/1 -8.437400 0.258812 2010.109535 15.450242 -2324.240570 0.00000089 up 7.800e-07 P1 (1) 2000/2 -8.448648 0.255961 1987.963720 15.269504 5193.363529 -0.00000258 down 4.660e-07 P1 (1) 2000/3 -8.451673 0.258929 2011.015575 15.390770 1362.703707 -0.00000711 down 5.910e-07 P1 (1) 2000/4 -8.457000 0.253279 1967.133060 15.310840 1676.955890 -0.00000525 down 3.770e-07 P1 (1) 2400/1 -8.298337 0.307880 2391.202710 16.179572 4971.878276 -0.00000084 down 3.430e-06 P1 (1) 2400/2 -8.321066 0.309064 2400.398190 16.026436 -1674.654220 -0.00000102 down 4.170e-06 P1 (1) 2400/3 -8.259408 0.305364 2371.665135 16.712851 -187.258184 0.00000236 up 1.770e-05 P1 (1) 2400/4 -8.314380 0.308214 2393.801615 16.254745 -6795.372356 -0.00000180 down 1.220e-06 P1 (1) 2800/1 -8.151158 0.356780 2770.995660 17.332872 4632.025251 0.00000376 up 4.060e-05 P1 (1) 2800/2 -8.164645 0.357821 2779.080810 16.921854 14529.917770 0.00000351 up 4.450e-05 P1 (1) 2800/3 -8.151228 0.351575 2730.572135 17.128976 6968.700518 0.00000645 up 1.170e-05 P1 (1) 2800/4 -8.163154 0.362395 2814.604090 17.294522 4017.513766 0.00000210 up 4.110e-06 P1 (1) 500/1 -8.700832 0.063759 495.193968 14.307296 -231.264352 0.00000014 up 3.380e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/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 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.76 K Uncertainty = 112.12 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/01cfc6e1-a2a2-4a46-bfc9-64727b299ee3/Y20P4O40/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 53 Total wall time = 10:29:09 Total seconds = 37749 Total GPU hours = 10.49 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2318.7568231260025 STD_LMP = 112.12161975528537 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.42660500 PBE_energy_eV_per_atom = -8.46960426 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.27503086 PBE_energy_eV_per_atom = -8.31812553 DH_LMP_raw_PBE = 0.15157414 eV/atom DH_LMP_PBE = 0.07350996 eV/atom DH_PBE = 0.07341455 eV/atom Cp_solid_PBE = 2.02976062e-04 eV/atom/K Cp_liquid_PBE = 2.84925049e-04 eV/atom/K Cp_avg_PBE = 2.43950555e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.15147873 eV/atom MT_PBE = 2315.74723283 K