======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps ['C', 'N', 'Gd'] elements: ['C', 'N', 'Gd'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 72928.129600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 36514.330200 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4118.134300 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 41239.419100 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 15825.004570 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -7161.509706 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = 2138.857496 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 34265.297660 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 7010.197570 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 103.898230 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 21409.022610 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 10849.905220 New scale = 1.0750000000000002 ============================== Iteration 3 Current scale = 1.0750000000000002 Pressure = -11701.287180 Step reduced to 0.005 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 2112.835289 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/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 = 6614.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.8672195731351 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: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 20437.315400 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = 3873.185080 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/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 = 10828.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10790.256841010067 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: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 10186.225570 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -156.006110 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10442.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10420.787032291564 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 3507.510330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 155.112810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 4339.453110 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 16652.564950 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = 2686.328617 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = -2218.137659 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = -848.474240 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8654.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8694.7697454259887 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === 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 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: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 5232.055700 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -7424.714242 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = -2798.831831 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0750000000000004 ============================== Iteration 1 Current scale = 1.0750000000000004 Pressure = -6234.253798 Step reduced to 0.005 New scale = 1.0700000000000005 ============================== Iteration 2 Current scale = 1.0700000000000005 Pressure = 6678.199520 Step reduced to 0.0025 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = 3479.865728 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0725000000000005 ============================== Iteration 1 Current scale = 1.0725000000000005 Pressure = 9703.741570 New scale = 1.0825000000000005 ============================== Iteration 2 Current scale = 1.0825000000000005 Pressure = -17537.880703 Step reduced to 0.005 New scale = 1.0775000000000006 ============================== Iteration 3 Current scale = 1.0775000000000006 Pressure = -6342.480148 New scale = 1.0725000000000007 ============================== Iteration 4 Current scale = 1.0725000000000007 Pressure = -1429.076010 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.69 K Uncertainty = 178.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.3121991995026 177.54542368709019 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.3121991995026 177.54542368709019 possibilities: current fit 0 2502.3121991995026 177.54542368709019 possibilities: === 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 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 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 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 8000.507442 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = -4055.547550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = -5558.043760 Step reduced to 0.005 New scale = 1.0850000000000004 ============================== Iteration 2 Current scale = 1.0850000000000004 Pressure = 22.108180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = -1400.830510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = -661.038230 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = -6261.433970 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = 7246.432764 Step reduced to 0.0025 New scale = 1.0775000000000003 ============================== Iteration 3 Current scale = 1.0775000000000003 Pressure = 3447.992617 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 4850.894730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 3081.104360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = 4159.722030 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 8 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 | 7 | 1 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2532.59 K Uncertainty = 70.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2532.6259200235672 69.962040260643775 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 7 1 8 2600 1 3 4 2800 0 4 4 current fit 1 2532.6259200235672 69.962040260643775 possibilities: current fit 1 2532.7130609003534 70.326401708585280 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 -12.077587 0.129761 1011.778880 17.243895 227.244037 -0.00000042 down 2.340e-08 P1 (1) 1500/1 -11.966938 0.193609 1509.614495 17.881608 5552.489631 -0.00000140 down 3.980e-08 P1 (1) 2000/1 -11.867743 0.258789 2017.845550 19.316189 -3362.456959 -0.00000298 down 1.770e-07 P1 (1) 2000/2 -11.898856 0.253146 1973.841710 19.053811 -4507.343074 -0.00001439 down 2.360e-07 P1 (1) 2000/3 -11.869440 0.260727 2032.950640 19.163185 -10244.997818 -0.00000583 down 3.790e-07 P1 (1) 2000/4 -11.841725 0.252137 1965.975740 19.126502 3450.210764 -0.00000502 down 8.900e-07 P1 (1) 2400/1 -11.819732 0.311223 2426.681375 19.587671 -7956.661058 -0.00000735 down 4.390e-07 P1 (1) 2400/2 -11.843744 0.309996 2417.119120 19.355185 -7610.502190 -0.00001304 down 1.980e-07 P1 (1) 2400/3 -11.776005 0.307920 2400.926270 19.755443 -92.502140 -0.00000029 down 4.730e-07 P1 (1) 2400/4 -11.744372 0.312552 2437.044030 20.340808 -7566.124246 -0.00000834 down 3.710e-06 P1 (1) 2400/5 -11.818395 0.300586 2343.746275 19.577701 -5347.778449 -0.00000242 down 1.710e-07 P1 (1) 2400/6 -11.818756 0.307416 2397.004095 19.845565 -11974.170725 -0.00001489 down 8.160e-07 P1 (1) 2400/7 -11.781159 0.309504 2413.283300 19.803650 -6308.789565 -0.00000609 down 5.710e-07 P1 (1) 2400/8 -11.856488 0.307684 2399.091585 19.321019 -4520.478615 -0.00000648 down 1.000e-06 P1 (1) 2600/1 -11.739804 0.330618 2577.910420 20.164264 -3687.951866 -0.00000506 down 7.770e-07 P1 (1) 2600/2 -11.711459 0.333584 2601.037770 20.226726 -487.793630 -0.00000440 down 6.590e-06 P1 (1) 2600/3 -11.689077 0.333711 2602.026525 20.539834 1908.816725 -0.00000053 down 9.780e-06 P1 (1) 2600/4 -11.774317 0.331994 2588.639515 19.865854 -5130.653650 -0.00001036 down 5.900e-06 P1 (1) 2800/1 -11.554163 0.359523 2803.291115 21.169433 10080.310378 0.00001424 up 5.560e-05 P1 (1) 2800/2 -11.614612 0.351215 2738.513900 20.945915 7816.188804 0.00001578 up 1.370e-05 P1 (1) 2800/3 -11.573575 0.354230 2762.022280 21.240975 9484.120984 0.00000776 up 5.840e-05 P1 (1) 2800/4 -11.709345 0.363874 2837.218075 20.492515 218.670649 -0.00000554 down 4.750e-06 P1 (1) 500/1 -12.088838 0.063590 495.826891 16.634083 -2113.335938 0.00000001 up 1.970e-08 Pm (6) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 8 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 | 7 | 1 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2532.62 K Uncertainty = 69.76 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b68102f0-5cd7-4514-acf9-8cfd5333b3b8/C16N16Gd32/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 70 Total wall time = 6:26:20 Total seconds = 23180 Total GPU hours = 6.44 ====================================