======================================================================================================= 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: -3.8904947399999998 5.9244487000000001 7.8936509699999995 8.9970826000000006 -2.8370320000000001E-002 5.6210751099999996 4.7263834299999994 8.9292285299999996 -5.6814396499999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.609 10.609 11.591 85.179 94.821 85.311 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: -3.8780822511927146E-002 8.0725964610187745E-002 2.5987151542196808E-002 6.0215836754262612E-002 -1.1785869010621038E-002 7.2001740484794977E-002 6.2376431400066143E-002 4.8632593269538199E-002 -4.1231585063404630E-002 In SUPER-cell, number of atoms: 64 32 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps ['Si', 'W'] elements: ['Si', 'W'] counts: [64, 32] 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 = -9210.585530 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19665.177890 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4921.796090 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 = 26984.546700 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -29590.309200 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -1812.221550 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 = 25863.120800 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -31674.463100 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -3507.818823 Converged! 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 = 49748.649600 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -2900.441933 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6617.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.6794853691126 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 33263.929800 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -8011.636691 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 20800.306780 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 6845.489660 New scale = 1.0275 ============================== Iteration 5 Current scale = 1.0275 Pressure = -10450.841781 Step reduced to 0.00125 New scale = 1.02625 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/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 = 9747.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9768.1735378508802 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 99202.218700 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 64397.619100 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = 28446.666800 New scale = 1.0562500000000001 ============================== Iteration 4 Current scale = 1.0562500000000001 Pressure = 13968.597800 New scale = 1.0662500000000001 ============================== Iteration 5 Current scale = 1.0662500000000001 Pressure = -7452.314100 Step reduced to 0.005 New scale = 1.0612500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/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 = 14300.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14274.490893984157 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 53350.141760 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 34432.965790 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = 57.930103 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/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 = 14384.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14383.700691817707 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 46.691510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 11462.069970 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = -15827.676830 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = 2157.620070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 7891.444995 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = -19287.318600 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = -462.281120 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: 1.0462500000000001 ============================== Iteration 1 Current scale = 1.0462500000000001 Pressure = 15525.856120 New scale = 1.0562500000000001 ============================== Iteration 2 Current scale = 1.0562500000000001 Pressure = -8845.293544 Step reduced to 0.005 New scale = 1.0512500000000002 ============================== Iteration 3 Current scale = 1.0512500000000002 Pressure = -12883.823278 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = 2149.843300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 10253.202510 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = -14674.623170 Step reduced to 0.005 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = -4329.266500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 3767.799450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.88 K Uncertainty = 307.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2873.9123456028087 307.21476162553216 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 10376.300230 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -31861.958900 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -12752.041020 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 10192.778790 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -262.542383 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.85 K Uncertainty = 184.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2874.3237888152539 184.83131672684621 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 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 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -3200.542029 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 6867.081974 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -32699.874500 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -14178.209640 New scale = 1.0200000000000005 ============================== Iteration 4 Current scale = 1.0200000000000005 Pressure = 4676.050460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 20605.812310 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -11024.991950 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = -16611.526600 New scale = 1.0200000000000007 ============================== Iteration 4 Current scale = 1.0200000000000007 Pressure = 25716.472060 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 5 Current scale = 1.0225000000000006 Pressure = -9258.544987 Step reduced to 0.00125 New scale = 1.0212500000000007 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.10 K Uncertainty = 114.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.3893554335204 115.77164050728025 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.3893554335204 115.77164050728025 possibilities: current fit 0 2879.3893554335204 115.77164050728025 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 -8.145344 0.128808 1001.722267 14.043773 -899.854992 -0.00000017 down 4.820e-09 P1 (1) 1500/1 -8.071092 0.192467 1496.783710 14.243684 -1142.467373 -0.00000037 down 6.680e-09 P1 (1) 2000/1 -7.935468 0.250258 1946.220490 14.539146 4618.155445 0.00000165 up 3.660e-08 P1 (1) 2400/1 -7.869178 0.310019 2410.965720 14.769074 694.225810 -0.00000111 down 1.380e-07 P1 (1) 2400/2 -7.865905 0.309533 2407.190655 14.775782 2142.282001 0.00000019 up 1.780e-07 P1 (1) 2400/3 -7.863302 0.309208 2404.660935 14.792366 463.892190 -0.00000302 down 7.590e-08 P1 (1) 2400/4 -7.899826 0.311355 2421.356915 14.648618 7680.462280 -0.00000243 down 1.200e-08 P1 (1) 2800/1 -7.852188 0.360987 2807.339780 14.788616 7481.861311 -0.00000341 down 1.040e-07 P1 (1) 2800/2 -7.774449 0.360748 2805.480545 15.049206 3006.936460 -0.00000250 down 2.440e-07 P1 (1) 2800/3 -7.780099 0.358438 2787.517635 14.991955 9084.380625 -0.00000377 down 1.360e-07 P1 (1) 2800/4 -7.349563 0.351716 2735.239325 16.710301 31300.075885 0.00004351 up 8.110e-05 P1 (1) 3200/1 -7.213327 0.409122 3181.677995 18.180462 -8937.358129 0.00002065 up 8.040e-05 P1 (1) 3200/2 -7.199149 0.403423 3137.353035 18.250327 -7747.801710 0.00002280 up 9.440e-05 P1 (1) 3200/3 -7.212094 0.413269 3213.926490 18.181135 -1946.487500 0.00001892 up 8.060e-05 P1 (1) 3200/4 -7.212247 0.410677 3193.767255 18.183529 -7411.950292 0.00001999 up 1.300e-04 P1 (1) 3600/1 -7.155371 0.463255 3602.662625 18.643895 -1760.476535 0.00001654 up 2.050e-04 P1 (1) 500/1 -8.214457 0.064585 502.268981 13.853844 780.551387 -0.00000017 down 3.350e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.91 K Uncertainty = 114.78 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 71 Total wall time = 9:59:19 Total seconds = 35959 Total GPU hours = 9.99 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2878.9149728983443 STD_LMP = 114.78240234487434 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.84569985 PBE_energy_eV_per_atom = -7.84114339 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.22976302 PBE_energy_eV_per_atom = -7.26889834 DH_LMP_raw_PBE = 0.61593683 eV/atom DH_LMP_PBE = 0.50811943 eV/atom DH_PBE = 0.46442765 eV/atom Cp_solid_PBE = 1.86021121e-04 eV/atom/K Cp_liquid_PBE = 2.07063151e-04 eV/atom/K Cp_avg_PBE = 1.96542136e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.57224505 eV/atom MT_PBE = 2631.36506403 K