======================================================================================================= 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: -2.1096030321306299E-002 -4.7059699804883996E-003 9.4213385743015809 -9.4309461693419507 3.3899078065640097E-002 2.1194963190101501E-002 3.3779831804195901E-002 -9.4358034035294569 4.6942733308718999E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.421 9.431 9.436 90.411 89.943 89.743 In UNIT-cell, number of atoms: 28 32 total: 60 Inverse Matrix is: 2.3873610381507123E-004 -0.10603579860230748 -3.8106339712048028E-004 5.3660168503716336E-005 -3.7972250516738197E-004 -0.10598070794818952 0.10614259120619268 -2.3762243204749706E-004 -5.3790759253405811E-005 In SUPER-cell, number of atoms: 28 32 total: 60 POSCAR_STRCT atoms = 60 Accepted radius = 11 with 60 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps ['C', 'Ta'] elements: ['C', 'Ta'] counts: [28, 32] 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 = -43459.578900 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -10615.127270 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = 24837.867750 Step reduced to 0.0025 New scale = 0.9924999999999999 ============================== Iteration 4 Current scale = 0.9924999999999999 Pressure = 6591.455320 New scale = 0.9949999999999999 ============================== Iteration 5 Current scale = 0.9949999999999999 Pressure = -10615.127030 Step reduced to 0.00125 New scale = 0.9937499999999999 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9937499999999999 ============================== Iteration 1 Current scale = 0.9937499999999999 Pressure = 19255.869500 New scale = 1.00375 ============================== Iteration 2 Current scale = 1.00375 Pressure = -49776.284800 Step reduced to 0.005 New scale = 0.9987499999999999 ============================== Iteration 3 Current scale = 0.9987499999999999 Pressure = -16640.094550 New scale = 0.9937499999999999 ============================== Iteration 4 Current scale = 0.9937499999999999 Pressure = 19255.870900 Step reduced to 0.0025 New scale = 0.9962499999999999 ============================== Iteration 5 Current scale = 0.9962499999999999 Pressure = 1330.189818 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9962499999999999 ============================== Iteration 1 Current scale = 0.9962499999999999 Pressure = 30262.781340 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -42474.807200 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -7549.424170 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 30262.777360 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 10527.140590 New scale = 1.00125 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 20476.826770 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -50749.791000 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -15442.027170 New scale = 1.0012500000000002 ============================== Iteration 4 Current scale = 1.0012500000000002 Pressure = 20476.860100 Step reduced to 0.0025 New scale = 1.0037500000000001 ============================== Iteration 5 Current scale = 1.0037500000000001 Pressure = 2233.066500 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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 = 6608.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.3661378676434 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: 1.0037500000000001 ============================== Iteration 1 Current scale = 1.0037500000000001 Pressure = 45992.939280 New scale = 1.0137500000000002 ============================== Iteration 2 Current scale = 1.0137500000000002 Pressure = -20549.357700 Step reduced to 0.005 New scale = 1.0087500000000003 ============================== Iteration 3 Current scale = 1.0087500000000003 Pressure = 9837.259610 Step reduced to 0.0025 New scale = 1.0112500000000002 ============================== Iteration 4 Current scale = 1.0112500000000002 Pressure = -5708.111082 Step reduced to 0.00125 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 1572.530990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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 = 9712.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9765.9603279307648 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 47707.021100 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -12477.136360 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 17045.297850 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 5306.660940 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -12476.787140 Step reduced to 0.00125 New scale = 1.0187500000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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 = 12767.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12749.813312505901 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 23086.035660 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = -29417.096440 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = -2709.869580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15701.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15705.788186022604 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 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 24134.703600 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = -19622.346730 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = 4092.810620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20839.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20856.949911032749 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 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 19533.604100 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = -17457.619659 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 3 Current scale = 1.0287500000000005 Pressure = 2084.662590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 0 | 1 4800 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 5007.34 K Uncertainty = 19545.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 5007.3375123999995 19553.487447922122 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 1 0 1 4800 1 0 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 3247.035340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 999.480470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -3266.966450 Converged! Now running full trajectory... Completed! ============================== 5200, 5200, 4 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1100 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 4115.033110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1200 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 30253.201400 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -24193.717700 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -3921.680317 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1300 ... Using scale from current temperature folder: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 19425.852420 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = 3116.227124 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 4 | 0 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4999.15 K Uncertainty = 105.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4999.6804810504018 106.11695224226435 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 1 0 1 4800 4 0 4 5200 0 4 4 current fit 1 4999.6804810504018 106.11695224226435 possibilities: current fit 0 4999.6804810504018 106.11695224226435 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 -11.081257 0.128615 1003.371149 12.111736 -1655.673841 -0.00000002 down 4.350e-09 P1 (1) 1500/1 -11.010629 0.190562 1486.638015 12.268359 -4955.367750 0.00000050 up 1.810e-08 P1 (1) 2000/1 -10.944022 0.258892 2019.708810 12.398257 -1540.522190 -0.00000052 down 7.930e-09 P1 (1) 2800/1 -10.819499 0.357767 2791.067065 12.629650 1978.786580 0.00000247 up 7.840e-09 P1 (1) 3600/1 -10.690713 0.460524 3592.709950 12.866117 4783.387354 -0.00000199 down 6.740e-08 P1 (1) 4400/1 -10.517951 0.567586 4427.939485 13.357614 -14647.951885 -0.00000472 down 4.410e-08 4800/1 -10.306582 0.614935 4797.322335 13.663076 5901.873622 0.00001724 up 2.680e-08 P1 (1) 4800/2 -10.280673 0.604255 4714.006725 13.695237 13739.407860 0.00002663 up 4.570e-07 P1 (1) 4800/3 -10.201383 0.615132 4798.859170 13.856555 4032.289692 0.00002697 up 1.390e-07 P1 (1) 4800/4 -10.415333 0.624265 4870.109425 13.604984 -14346.171790 -0.00000255 down 4.070e-08 P1 (1) 500/1 -11.146305 0.062796 489.895969 11.967123 827.240014 0.00000017 up 2.280e-09 P1 (1) 5200/1 -9.712241 0.642779 5014.541910 14.445669 53672.701890 0.00010274 up 1.280e-04 P1 (1) 5200/2 -9.684150 0.660107 5149.722100 14.670298 53696.991600 0.00010202 up 1.100e-04 P1 (1) 5200/3 -9.701961 0.661444 5160.152160 14.776952 35295.514150 0.00005866 up 1.430e-04 P1 (1) 5200/4 -9.632759 0.666654 5200.796420 15.141874 18809.530320 0.00003426 up 1.190e-04 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 11 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 4 | 0 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4999.00 K Uncertainty = 105.54 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 63 Total wall time = 12:15:20 Total seconds = 44120 Total GPU hours = 12.26 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4998.997819230641 STD_LMP = 105.5447046521601 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.30075000 PBE_energy_eV_per_atom = -10.38638540 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.65013750 PBE_energy_eV_per_atom = -9.80912214 DH_LMP_raw_PBE = 0.65061250 eV/atom DH_LMP_PBE = 0.57818021 eV/atom DH_PBE = 0.50483097 eV/atom Cp_solid_PBE = 1.81080722e-04 eV/atom/K Cp_liquid_PBE = 1.81080722e-04 eV/atom/K Cp_avg_PBE = 1.81080722e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.57726326 eV/atom MT_PBE = 4364.81375913 K