======================================================================================================= 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: -4.0825103700000005 6.0500836400000004 9.8369379899999991 8.9946511800000000 6.0245495199999999 1.6968588400000000 -4.0408006700000003 6.0780187200000011 -9.8369379899999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.249 10.958 12.249 97.027 106.852 82.973 In UNIT-cell, number of atoms: 12 10 total: 22 Inverse Matrix is: -4.4740182734290874E-002 7.6716179243881660E-002 -3.1506742912535406E-002 5.2486494652483916E-002 5.1383915413989192E-002 6.1350152346847389E-002 5.0808499344176743E-002 2.3560291901421297E-004 -5.0808509538090407E-002 In SUPER-cell, number of atoms: 48 40 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps ['Cu', 'Sn'] elements: ['Cu', 'Sn'] counts: [48, 40] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = 30703.951400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 11112.149860 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -5546.254900 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 2424.223760 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 22707.293300 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 7147.032330 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -5441.823458 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -318.317730 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 27026.841230 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 13634.923520 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 4515.108620 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 19587.480100 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 9304.745330 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 1547.779670 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/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 = 8277.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8286.0773771873992 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 16744.496300 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 1172.522143 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3029.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3011.2220264512962 500 1 0 1 750 0 1 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 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5732.186204 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 1821.450840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 2999.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3000.3360285119597 500 1 0 1 625 1 0 1 750 0 1 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 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1674.796250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3077.230665 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3240.401942 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 312.466539 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1572.725164 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 223.778532 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/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 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 750.96 K Uncertainty = 2389.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 750.95554278699990 2376.2565259661055 500 1 0 1 625 4 0 4 750 3 1 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5602.900960 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -6789.730037 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -1369.123978 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 906.27 K Uncertainty = 336.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 904.23700021474747 331.81839593659134 500 1 0 1 625 4 0 4 750 3 1 4 875 0 1 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 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 866.327375 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1168.783125 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2167.577387 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 868.20 K Uncertainty = 170.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 867.91274663761828 170.45949818377483 500 1 0 1 625 4 0 4 750 3 1 4 875 1 3 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 5708.882380 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -7258.152183 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -776.672590 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -1907.790557 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -855.016570 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 808.34 K Uncertainty = 49.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 808.07333657010327 49.804863043704799 500 1 0 1 625 4 0 4 750 3 1 4 875 1 3 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 808.07333657010327 49.804863043704799 possibilities: current fit 1 808.36581990120305 49.731774282495692 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 -3.796674 0.125871 979.347140 20.900517 -1205.612658 0.00000830 up 3.390e-05 P1 (1) 1000/2 -3.799900 0.127576 992.611664 20.913900 60.149993 0.00000448 up 4.180e-05 P1 (1) 1000/3 -3.806237 0.125269 974.662296 20.706988 3593.406728 0.00000577 up 2.110e-05 P1 (1) 1000/4 -3.798772 0.129777 1009.734407 20.848990 233.350232 0.00000573 up 4.680e-05 P1 (1) 1500/1 -3.702861 0.190272 1480.417465 22.369558 -3033.937212 0.00000517 up 1.040e-04 P1 (1) 2000/1 -3.631004 0.256502 1995.728530 23.460345 1773.631569 0.00000622 up 1.930e-04 P1 (1) 500/1 -3.974117 0.064352 500.693902 19.159317 530.284340 -0.00000060 down 2.320e-06 P1 (1) 625/1 -3.940290 0.080911 629.531360 19.459962 468.516903 -0.00000147 down 9.670e-07 P1 (1) 625/2 -3.944511 0.081736 635.952985 19.441409 495.653344 -0.00000185 down 2.520e-06 P1 (1) 625/3 -3.946592 0.080128 623.437599 19.393361 1946.637647 -0.00000194 down 3.770e-08 P1 (1) 625/4 -3.944301 0.080615 627.225306 19.367705 3305.930055 -0.00000094 down 7.830e-07 P1 (1) 750/1 -3.904663 0.097672 759.940061 19.793583 -1259.792118 0.00000045 up 3.390e-06 P1 (1) 750/2 -3.908518 0.097146 755.851858 19.687195 3087.418772 -0.00000078 down 2.140e-06 P1 (1) 750/3 -3.897541 0.096155 748.140480 19.833481 902.943281 -0.00000035 down 2.580e-06 P1 (1) 750/4 -3.908781 0.095980 746.780068 19.782036 423.688671 -0.00000119 down 9.600e-07 P1 (1) 875/1 -3.870649 0.111492 867.464750 20.140690 809.157572 0.00000053 up 1.240e-05 P1 (1) 875/2 -3.863394 0.111487 867.432290 20.294320 -2594.307004 0.00000046 up 1.080e-05 P1 (1) 875/3 -3.870607 0.111970 871.191263 20.132751 1846.950763 -0.00000096 down 4.070e-08 P1 (1) 875/4 -3.832332 0.110578 860.356932 20.341399 3009.869837 0.00000609 up 1.250e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 1 | 3 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 808.50 K Uncertainty = 49.78 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/51f4d107-4a1b-4d40-a158-7c55b658cd41/Cu12Sn10/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 54 Total wall time = 12:47:47 Total seconds = 46067 Total GPU hours = 12.80 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 808.502060249952 STD_LMP = 49.782977740191235 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.92223519 PBE_energy_eV_per_atom = -3.63415065 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.86777045 PBE_energy_eV_per_atom = -3.58119640 DH_LMP_raw_PBE = 0.05446474 eV/atom DH_LMP_PBE = 0.01994747 eV/atom DH_PBE = 0.01843698 eV/atom Cp_solid_PBE = 2.87679008e-04 eV/atom/K Cp_liquid_PBE = 2.03233291e-04 eV/atom/K Cp_avg_PBE = 2.45456149e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.05295425 eV/atom MT_PBE = 747.27962221 K