======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.033910000000001 -7.8214699999999997 8.1283110000000001 0.0000000000000000 7.8214700000000006 8.1283110000000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.034 11.280 11.280 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002 0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002 -9.9662046002007190E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps ['Al', 'N'] elements: ['Al', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 682.968526 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 18872.103600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -30538.063700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6620.730030 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 18870.630900 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5724.299590 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 25128.531800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -23056.710600 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 2744.693646 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 67260.852700 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 28417.495795 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -1602.452980 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/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 = 6617.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6636.4591106523103 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 24086.343000 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 8722.404940 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 2250.716560 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/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 = 9755.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9732.1468091720217 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 21766.624700 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 696.602170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14317.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14291.112778061350 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 12567.049820 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -8091.967600 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -2819.558140 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13766.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13800.003443954474 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 7363.190900 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -18186.351847 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -13137.975720 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -1027.027470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 2315.453680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 3603.235280 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -1718.319730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -4058.424740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -912.400680 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3595.09 K Uncertainty = 11550.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3595.0855444000008 11516.717033712834 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 9625.324930 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 4820.829161 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 3 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.50 K Uncertainty = 11956.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11973.588260780884 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 2 2 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 9297.817620 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -12150.583607 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -14148.311420 New scale = 1.0700000000000005 ============================== Iteration 4 Current scale = 1.0700000000000005 Pressure = 5320.642186 Step reduced to 0.0025 New scale = 1.0725000000000005 ============================== Iteration 5 Current scale = 1.0725000000000005 Pressure = 626.090550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 6734.177430 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -17329.988756 Step reduced to 0.005 New scale = 1.0775000000000006 ============================== Iteration 3 Current scale = 1.0775000000000006 Pressure = -6542.673170 New scale = 1.0725000000000007 ============================== Iteration 4 Current scale = 1.0725000000000007 Pressure = -3915.594730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 13136.063000 New scale = 1.0825000000000007 ============================== Iteration 2 Current scale = 1.0825000000000007 Pressure = -14182.299530 Step reduced to 0.005 New scale = 1.0775000000000008 ============================== Iteration 3 Current scale = 1.0775000000000008 Pressure = -6350.696712 New scale = 1.072500000000001 ============================== Iteration 4 Current scale = 1.072500000000001 Pressure = 6808.554800 Step reduced to 0.0025 New scale = 1.0750000000000008 ============================== Iteration 5 Current scale = 1.0750000000000008 Pressure = -9674.586450 Step reduced to 0.00125 New scale = 1.0737500000000009 Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3607.71 K Uncertainty = 135.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3607.5761960884283 136.15252846113071 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 2 2 4 4000 0 4 4 current fit 1 3607.5761960884283 136.15252846113071 possibilities: current fit 0 3607.5761960884283 136.15252846113071 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 -7.309153 0.128208 996.009276 10.884730 -3955.507770 0.00000087 up 2.520e-10 P6_3mc (186) 1500/1 -7.205466 0.192553 1495.889570 10.934733 4168.448619 0.00000010 up 2.800e-08 Cm (8) 2000/1 -7.123566 0.262995 2043.130960 11.022069 26036.926050 -0.00000786 down 4.070e-07 P1 (1) 2800/1 -7.009676 0.364219 2829.508320 11.293795 24523.358080 -0.00001720 down 6.020e-07 P1 (1) 3200/1 -6.825585 0.420242 3264.733860 11.911760 -11645.306750 -0.00002060 down 3.310e-07 P1 (1) 3200/2 -6.897909 0.415356 3226.781735 11.855994 -22757.295600 -0.00003329 down 1.580e-07 P1 (1) 3200/3 -6.902470 0.421247 3272.541775 11.670754 -11626.849697 -0.00002660 down 9.000e-08 P1 (1) 3200/4 -6.916161 0.418994 3255.037895 11.663910 1950.162215 -0.00002743 down 9.860e-08 P1 (1) 3600/1 -6.625122 0.473381 3677.555710 12.641360 -35524.333165 -0.00003341 down 4.760e-06 P1 (1) 3600/2 -6.780365 0.462533 3593.285990 12.139860 -21285.785150 -0.00003404 down 4.320e-07 P1 (1) 3600/3 -6.786004 0.467850 3634.590750 12.171741 -25221.962080 -0.00003518 down 2.200e-08 P1 (1) 3600/4 -6.598351 0.472637 3671.780250 12.672779 -28240.205370 -0.00002504 down 1.140e-05 P1 (1) 4000/1 -6.077695 0.510998 3969.795170 13.708547 19192.388200 0.00001589 up 1.200e-04 P1 (1) 4000/2 -6.092895 0.515505 4004.804525 13.853362 16415.079930 0.00000474 up 1.420e-04 P1 (1) 4000/3 -6.086561 0.512225 3979.328510 13.840361 12325.362055 0.00000828 up 1.380e-04 P1 (1) 4000/4 -6.091954 0.506612 3935.719445 13.726544 15749.726120 0.00000535 up 1.450e-04 P1 (1) 500/1 -7.379385 0.065137 506.028271 10.737796 16.429039 -0.00000008 down 1.240e-09 P2_1 (4) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 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 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.20 K Uncertainty = 135.77 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 62 Total wall time = 29:04:09 Total seconds = 104649 Total GPU hours = 29.07 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3608.2007063567567 STD_LMP = 135.77169077505033 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.86323743 PBE_energy_eV_per_atom = -6.85568642 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.27580542 PBE_energy_eV_per_atom = -6.28706479 DH_LMP_raw_PBE = 0.58743201 eV/atom DH_LMP_PBE = 0.44270352 eV/atom DH_PBE = 0.42389313 eV/atom Cp_solid_PBE = 1.80910618e-04 eV/atom/K Cp_liquid_PBE = 1.41501172e-03 eV/atom/K Cp_avg_PBE = 2.71365927e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.56862163 eV/atom MT_PBE = 3454.88894336 K