======================================================================================================= 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: 14.939676284800001 0.0000000000000000 0.0000000000000000 0.0000000000000000 -3.0818170659000002 14.618355963200001 1.4939698023000001 -14.484552792200001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.940 14.940 14.561 78.159 84.111 90.000 In UNIT-cell, number of atoms: 30 30 60 total: 120 Inverse Matrix is: 6.6935854628752900E-002 -0.0000000000000000 0.0000000000000000 6.9039166718595597E-003 0.0000000000000000 -6.9039066262266968E-002 1.4554720294436454E-003 6.8407145271149702E-002 -1.4554699116403256E-002 In SUPER-cell, number of atoms: 60 60 120 total: 240 POSCAR_STRCT atoms = 240 Accepted radius = 11 with 240 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [60, 60, 120] 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 = -10606.825420 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 17634.948000 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3361.241986 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 = 26112.801400 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -30978.266500 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -3190.580260 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 19996.865170 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -34602.030800 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -8475.727428 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 19998.940230 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 5232.990730 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 15277.797700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -36227.827100 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -10622.562456 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 15392.339700 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 2634.049220 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 = 6614.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.7413231794862 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 38043.376050 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -6136.452797 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 13923.486800 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 5357.573270 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -5520.852210 Step reduced to 0.00125 New scale = 1.0187500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 = 9746.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.4456392504362 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 44676.231120 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = 2094.180230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12746.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12749.934688865647 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 76245.001500 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = 43543.762900 New scale = 1.0487500000000003 ============================== Iteration 3 Current scale = 1.0487500000000003 Pressure = 12711.473500 New scale = 1.0587500000000003 ============================== Iteration 4 Current scale = 1.0587500000000003 Pressure = -8498.550940 Step reduced to 0.005 New scale = 1.0537500000000004 ============================== Iteration 5 Current scale = 1.0537500000000004 Pressure = -4804.405690 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17712.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17703.654585620374 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = -31581.113800 Step reduced to 0.005 New scale = 1.0487500000000005 ============================== Iteration 2 Current scale = 1.0487500000000005 Pressure = -25149.990930 New scale = 1.0437500000000006 ============================== Iteration 3 Current scale = 1.0437500000000006 Pressure = -15507.410133 New scale = 1.0387500000000007 ============================== Iteration 4 Current scale = 1.0387500000000007 Pressure = 6207.781140 Step reduced to 0.0025 New scale = 1.0412500000000007 ============================== Iteration 5 Current scale = 1.0412500000000007 Pressure = 2405.257020 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16688.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16721.272576746564 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = 4903.082690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = -5274.594529 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 2 Current scale = 1.0362500000000008 Pressure = 16173.685900 Step reduced to 0.0025 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = 28324.533200 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = 3478.821099 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = 13305.476800 New scale = 1.0512500000000007 ============================== Iteration 2 Current scale = 1.0512500000000007 Pressure = -9267.694147 Step reduced to 0.005 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = -12377.810906 New scale = 1.041250000000001 ============================== Iteration 4 Current scale = 1.041250000000001 Pressure = 5689.388460 Step reduced to 0.0025 New scale = 1.0437500000000008 ============================== Iteration 5 Current scale = 1.0437500000000008 Pressure = -227.490774 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = -9612.708982 Step reduced to 0.005 New scale = 1.0487500000000005 ============================== Iteration 2 Current scale = 1.0487500000000005 Pressure = 24174.515700 Step reduced to 0.0025 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -9694.623075 Step reduced to 0.00125 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [60, 60, 120] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 10 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4109.42 K Uncertainty = 12177.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4109.4238578883178 12179.777110664661 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = -2581.061880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 9970.554700 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -21035.678318 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = -18319.757446 New scale = 1.0537500000000006 ============================== Iteration 4 Current scale = 1.0537500000000006 Pressure = 9236.077210 Step reduced to 0.0025 New scale = 1.0562500000000006 ============================== Iteration 5 Current scale = 1.0562500000000006 Pressure = 6246.862690 New scale = 1.0587500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = 11192.389400 New scale = 1.0687500000000005 ============================== Iteration 2 Current scale = 1.0687500000000005 Pressure = -12736.705830 Step reduced to 0.005 New scale = 1.0637500000000006 ============================== Iteration 3 Current scale = 1.0637500000000006 Pressure = -9132.161679 New scale = 1.0587500000000007 ============================== Iteration 4 Current scale = 1.0587500000000007 Pressure = -7809.136988 New scale = 1.0537500000000009 ============================== Iteration 5 Current scale = 1.0537500000000009 Pressure = 10496.649800 Step reduced to 0.0025 New scale = 1.0562500000000008 Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.27 K Uncertainty = 106.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.1735223560772 106.56426528450145 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 4 4 current fit 1 4199.1735223560772 106.56426528450145 possibilities: current fit 0 4199.1735223560772 106.56426528450145 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 -9.826873 0.128553 996.603495 13.076811 -2261.985207 0.00000043 up 3.880e-09 1500/1 -9.757199 0.193333 1498.813125 13.252459 -2657.106234 0.00000119 up 7.130e-09 2000/1 -9.685048 0.257827 1998.797550 13.415775 599.679628 0.00000019 up 4.020e-07 2800/1 -9.558401 0.361585 2803.186795 13.744803 -1006.301136 -0.00000052 down 6.180e-08 3600/1 -9.377113 0.460817 3572.474615 14.238736 -804.560319 0.00000344 up 1.620e-07 4000/1 -9.292469 0.522025 4046.988645 14.419486 8255.183919 0.00000035 up 2.420e-07 4000/2 -9.243506 0.520791 4037.426420 14.651550 -4120.200513 -0.00000528 down 9.570e-07 4000/3 -9.238899 0.511378 3964.450290 14.709354 -6942.811074 -0.00000661 down 1.700e-07 4000/4 -9.247802 0.522131 4047.813470 14.678348 -7062.766030 -0.00000803 down 9.310e-07 4400/1 -8.620748 0.553468 4290.755310 16.340675 38285.010500 0.00004929 up 5.870e-05 4400/2 -8.912422 0.561696 4354.541225 15.612425 12083.458684 0.00001684 up 1.470e-05 4400/3 -8.559520 0.561110 4350.000070 16.575387 37676.748000 0.00005129 up 1.140e-04 4400/4 -8.573940 0.571306 4429.043220 16.526118 39644.916600 0.00005290 up 1.540e-04 500/1 -9.894514 0.064183 497.580897 12.895731 837.451805 -0.00000008 down 2.020e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 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 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.88 K Uncertainty = 106.62 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 68 Total wall time = 28:33:52 Total seconds = 102832 Total GPU hours = 28.56 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4198.878594457283 STD_LMP = 106.61953218642162 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.26837849 PBE_energy_eV_per_atom = -9.37006700 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.63950260 PBE_energy_eV_per_atom = -8.79273409 DH_LMP_raw_PBE = 0.62887589 eV/atom DH_LMP_PBE = 0.55917180 eV/atom DH_PBE = 0.50762882 eV/atom Cp_solid_PBE = 1.74260218e-04 eV/atom/K Cp_liquid_PBE = 1.74260218e-04 eV/atom/K Cp_avg_PBE = 1.74260218e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.57733290 eV/atom MT_PBE = 3811.83704718 K