======================================================================================================= 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 -11.357743160000000 7.2914838599999996 7.5775349700000003 0.0000000000000000 7.2914868899999998 -7.5775349700000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.358 10.516 10.516 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 6.8573133495450508E-002 6.8573133495450508E-002 0.0000000000000000 6.5984532683495786E-002 -6.5984505263418494E-002 -8.8045660648660068E-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/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] 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 = -23832.215400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20679.628760 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -1877.929495 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 26149.802800 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -68628.285700 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -22868.432400 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 26149.748800 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 964.289566 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 86776.062600 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = 8239.410560 New scale = 1.0199999999999998 ============================== Iteration 3 Current scale = 1.0199999999999998 Pressure = -88438.067700 Step reduced to 0.005 New scale = 1.015 ============================== Iteration 4 Current scale = 1.015 Pressure = -50521.801100 New scale = 1.01 ============================== Iteration 5 Current scale = 1.01 Pressure = -16319.450600 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 150344.538000 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 63788.855700 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 8887.626250 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -59652.236200 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = -38739.733500 New scale = 1.0250000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 = 6630.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.7143904801214 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 49600.626800 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -14787.077630 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 10507.197574 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = 6049.020350 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -16821.566010 Step reduced to 0.00125 New scale = 1.0337500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 = 10812.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10822.127867614243 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 34368.423800 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -19560.084338 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -11364.394615 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 30390.276500 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 16222.659960 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 = 10444.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10436.644535183921 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -10345.953645 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 37484.410000 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = 13145.956294 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -3513.902610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 4775.215270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -967.295559 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -6850.176750 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = 24851.767850 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = 7752.181990 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = 6966.916510 New scale = 1.0362500000000003 ============================== Iteration 5 Current scale = 1.0362500000000003 Pressure = -14004.936240 Step reduced to 0.00125 New scale = 1.0350000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -13106.654340 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 18514.915900 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 8170.282810 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 666.371800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -10088.418450 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 18778.225690 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 27900.534600 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -5132.317220 Step reduced to 0.00125 New scale = 1.0337500000000004 ============================== Iteration 5 Current scale = 1.0337500000000004 Pressure = 15472.756213 Step reduced to 0.000625 New scale = 1.0343750000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2779.36 K Uncertainty = 9205.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2779.3590520720004 9206.8386157617988 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 === 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 next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0343750000000005 ============================== Iteration 1 Current scale = 1.0343750000000005 Pressure = 22491.002800 New scale = 1.0443750000000005 ============================== Iteration 2 Current scale = 1.0443750000000005 Pressure = -29535.707730 Step reduced to 0.005 New scale = 1.0393750000000006 ============================== Iteration 3 Current scale = 1.0393750000000006 Pressure = -17705.340570 New scale = 1.0343750000000007 ============================== Iteration 4 Current scale = 1.0343750000000007 Pressure = 13917.936440 Step reduced to 0.0025 New scale = 1.0368750000000007 ============================== Iteration 5 Current scale = 1.0368750000000007 Pressure = 7036.263300 New scale = 1.0393750000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2785.08 K Uncertainty = 9007.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2785.0791247617026 9016.2890271272518 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 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 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0393750000000006 ============================== Iteration 1 Current scale = 1.0393750000000006 Pressure = -14010.032340 Step reduced to 0.005 New scale = 1.0343750000000007 ============================== Iteration 2 Current scale = 1.0343750000000007 Pressure = 12145.453660 Step reduced to 0.0025 New scale = 1.0368750000000007 ============================== Iteration 3 Current scale = 1.0368750000000007 Pressure = 3228.884990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0368750000000007 ============================== Iteration 1 Current scale = 1.0368750000000007 Pressure = 22137.171990 New scale = 1.0468750000000007 ============================== Iteration 2 Current scale = 1.0468750000000007 Pressure = -37060.748470 Step reduced to 0.005 New scale = 1.0418750000000008 ============================== Iteration 3 Current scale = 1.0418750000000008 Pressure = -15552.904229 New scale = 1.0368750000000009 ============================== Iteration 4 Current scale = 1.0368750000000009 Pressure = 3673.322073 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0368750000000009 ============================== Iteration 1 Current scale = 1.0368750000000009 Pressure = 13893.438740 New scale = 1.0468750000000009 ============================== Iteration 2 Current scale = 1.0468750000000009 Pressure = -32725.133380 Step reduced to 0.005 New scale = 1.041875000000001 ============================== Iteration 3 Current scale = 1.041875000000001 Pressure = -10502.731190 New scale = 1.036875000000001 ============================== Iteration 4 Current scale = 1.036875000000001 Pressure = 6569.450890 Step reduced to 0.0025 New scale = 1.039375000000001 ============================== Iteration 5 Current scale = 1.039375000000001 Pressure = -4338.716690 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2720.03 K Uncertainty = 110.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2719.7157074463703 110.53823749419604 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2719.7157074463703 110.53823749419604 possibilities: current fit 0 2719.7157074463703 110.53823749419604 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 -11.080559 0.127829 993.067341 10.763959 -1051.972611 0.00000058 up 5.200e-10 P-6m2 (187) 1500/1 -10.928347 0.194341 1509.781835 10.966536 -5162.593755 -0.00000356 down 3.890e-08 2000/1 -10.601993 0.255988 1988.696535 11.502659 2541.080439 -0.00000572 down 4.860e-07 P1 (1) 2400/1 -10.525744 0.309138 2401.604465 11.632783 12350.499045 -0.00000487 down 2.520e-06 P1 (1) 2400/2 -10.501512 0.305407 2372.613805 11.733059 2866.903192 -0.00001160 down 2.970e-06 P1 (1) 2400/3 -10.564485 0.310056 2408.736305 11.556565 17636.339695 -0.00000775 down 9.940e-07 P1 (1) 2400/4 -10.528631 0.307732 2390.679290 11.665661 -807.788657 -0.00001171 down 2.230e-06 P1 (1) 2800/1 -10.406269 0.363149 2821.195895 11.888294 -2069.341445 -0.00000735 down 6.660e-06 P1 (1) 2800/2 -10.435005 0.362842 2818.814620 11.828810 -1501.144550 -0.00001031 down 8.310e-08 P1 (1) 2800/3 -10.404607 0.364259 2829.821775 11.874551 -2126.433891 -0.00000988 down 6.080e-06 P1 (1) 2800/4 -10.409267 0.359022 2789.136030 11.875759 -6176.537097 -0.00000724 down 4.580e-06 P1 (1) 3200/1 -10.298795 0.411557 3197.266290 12.060556 -3623.703410 -0.00000120 down 1.490e-05 P1 (1) 3200/2 -10.232773 0.401991 3122.948250 12.176956 2145.321760 0.00001300 up 1.210e-05 P1 (1) 3200/3 -10.126056 0.407435 3165.246720 12.410816 7167.544170 0.00002714 up 2.030e-05 P1 (1) 3200/4 -10.161357 0.409414 3180.618390 12.451326 -17900.138850 0.00000699 up 1.930e-05 P1 (1) 500/1 -11.149835 0.064066 497.711359 10.662792 -754.225332 0.00000013 up 2.410e-09 P-6m2 (187) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.68 K Uncertainty = 109.75 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9a2028ef-9685-4fed-9676-be73e4f9a64e/WC/Dir_lammps/cost_table.out Collected 81 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 81 Total wall time = 17:05:33 Total seconds = 61533 Total GPU hours = 17.09 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2719.6797113351836 STD_LMP = 109.74535087139941 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.51038675 PBE_energy_eV_per_atom = -10.52070353 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.40131139 PBE_energy_eV_per_atom = -10.41630064 DH_LMP_raw_PBE = 0.10907536 eV/atom DH_LMP_PBE = -0.03209506 eV/atom DH_PBE = -0.03676753 eV/atom Cp_solid_PBE = 3.50644988e-04 eV/atom/K Cp_liquid_PBE = 5.31670139e-04 eV/atom/K Cp_avg_PBE = 4.41157564e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.10440289 eV/atom MT_PBE = 3115.61676787 K