======================================================================================================= 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: -6.4713784600000004 6.7252540800000000 6.4063393699999995 -9.0599298700000013 -2.2417513299999996 -6.4063373599999993 -2.5885514100000000 -8.9670054799999992 6.4063454000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.320 11.320 11.320 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002 5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002 5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps ['W'] elements: ['W'] counts: [91] 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 = -22960.922600 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 9111.943750 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -7015.516900 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 1032.879605 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99625 ============================== Iteration 1 Current scale = 0.99625 Pressure = 20372.728100 New scale = 1.0062499999999999 ============================== Iteration 2 Current scale = 1.0062499999999999 Pressure = -51366.962700 Step reduced to 0.005 New scale = 1.00125 ============================== Iteration 3 Current scale = 1.00125 Pressure = -16760.856200 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = 20372.670800 Step reduced to 0.0025 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1453.715740 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 25369.422300 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -47282.872700 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -12344.292420 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 25369.423100 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6287.092440 New scale = 1.00375 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 11190.989522 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -55518.456900 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -23291.460100 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 11191.272613 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = -6359.612580 Step reduced to 0.00125 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/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 = 6614.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6652.2687065025666 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: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 75626.372800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 11694.735470 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -42998.609200 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -21124.930020 New scale = 1.0150000000000003 ============================== Iteration 5 Current scale = 1.0150000000000003 Pressure = 11557.923710 Step reduced to 0.0025 New scale = 1.0175000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/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 = 9752.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9765.5724372278637 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 40740.826100 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -7045.055260 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 14480.643500 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 3764.404178 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/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 = 14248.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14275.640384277480 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 25197.554400 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -27622.393490 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -4439.615530 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14375.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14409.195994566426 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 7945.150780 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -47729.077800 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = -20276.579210 New scale = 1.0175000000000005 ============================== Iteration 4 Current scale = 1.0175000000000005 Pressure = 7386.766550 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = -4761.683580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -1419.740348 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -10474.967574 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 2 Current scale = 1.0150000000000006 Pressure = 18702.333590 Step reduced to 0.0025 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 2920.355880 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -6395.701119 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 2 Current scale = 1.0175000000000005 Pressure = 22871.339200 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 7529.806400 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -5847.771110 Step reduced to 0.00125 New scale = 1.0212500000000004 ============================== Iteration 5 Current scale = 1.0212500000000004 Pressure = 2298.678645 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = -6315.838740 Step reduced to 0.005 New scale = 1.0162500000000005 ============================== Iteration 2 Current scale = 1.0162500000000005 Pressure = 22655.943800 Step reduced to 0.0025 New scale = 1.0187500000000005 ============================== Iteration 3 Current scale = 1.0187500000000005 Pressure = 9817.313900 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = -3435.129523 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0212500000000004 ============================== Iteration 1 Current scale = 1.0212500000000004 Pressure = 1791.996280 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3200.27 K Uncertainty = 12634.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3200.2671888000004 12631.016946690093 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 833.966030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 5520.798780 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -36471.997560 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -15673.138550 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 9826.044834 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = -1333.133240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -10715.569935 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 2 Current scale = 1.0225000000000006 Pressure = 13332.397570 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 3149.608080 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3209.32 K Uncertainty = 149.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3208.6526819927894 148.31512289983471 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3208.6526819927894 148.31512289983471 possibilities: current fit 0 3208.6526819927894 148.31512289983471 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 -12.646379 0.130365 1014.117056 16.510320 -1471.483687 -0.00000019 down 9.840e-09 Im-3m (229) 1500/1 -12.578947 0.192599 1498.243710 16.692323 -5584.252033 0.00000104 up 2.440e-08 P1 (1) 2000/1 -12.514386 0.254164 1977.164105 16.834557 -3394.202509 0.00000006 up 6.510e-08 P1 (1) 2800/1 -12.417991 0.363411 2827.001970 16.976119 14490.950420 -0.00000837 down 2.960e-07 P1 (1) 2800/2 -12.422751 0.361337 2810.870040 16.879810 28042.559950 -0.00001211 down 4.970e-08 P1 (1) 2800/3 -12.418602 0.356415 2772.584205 16.913775 23946.667400 -0.00001668 down 1.320e-07 P1 (1) 2800/4 -12.419309 0.354730 2759.476225 16.877200 29101.427350 -0.00001186 down 1.370e-07 P1 (1) 3200/1 -12.154174 0.407896 3173.053720 17.706139 15671.219280 0.00000643 up 1.790e-05 P1 (1) 3200/2 -12.362796 0.415521 3232.373360 17.070190 21294.636095 -0.00001710 down 3.530e-08 P1 (1) 3200/3 -12.301959 0.424400 3301.443565 17.452164 -11837.694577 -0.00002001 down 1.890e-06 P1 (1) 3200/4 -12.148242 0.406144 3159.422750 17.802109 5237.312673 0.00000703 up 1.830e-05 P1 (1) 3600/1 -12.051585 0.465941 3624.592690 18.192805 -7562.029410 0.00000420 up 2.740e-05 P1 (1) 3600/2 -12.024536 0.459735 3576.316015 18.288958 -13626.932825 0.00000873 up 3.870e-05 P1 (1) 3600/3 -12.043578 0.461592 3590.757240 18.193875 -3388.492180 0.00000477 up 2.160e-05 P1 (1) 3600/4 -12.069121 0.462840 3600.471520 18.068086 -610.497641 0.00001230 up 2.280e-05 P1 (1) 500/1 -12.704279 0.064191 499.347083 16.360055 314.556130 0.00000012 up 1.200e-08 Im-3m (229) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 4 | 0 | 4 3200 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3209.19 K Uncertainty = 149.45 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 75 Total wall time = 7:37:02 Total seconds = 27422 Total GPU hours = 7.62 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3209.1930513451816 STD_LMP = 149.4473658373582 SOLID (PBE present only): lammps_poteng_eV_per_atom = -12.39455934 PBE_energy_eV_per_atom = -12.34310274 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -12.07040430 PBE_energy_eV_per_atom = -12.03684610 DH_LMP_raw_PBE = 0.32415504 eV/atom DH_LMP_PBE = 0.23032005 eV/atom DH_PBE = 0.21242165 eV/atom Cp_solid_PBE = 1.28420006e-04 eV/atom/K Cp_liquid_PBE = 2.23461195e-04 eV/atom/K Cp_avg_PBE = 1.75940600e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.30625664 eV/atom MT_PBE = 2959.80345925 K