======================================================================================================= 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: -8.9742068100000001 0.0000000000000000 6.5250820000000003 4.4871019199999997 -7.7718909599999995 6.5250820000000003 4.4871048900000003 7.7718909599999995 6.5250820000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.096 11.096 11.096 88.926 88.926 88.926 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002 1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002 5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] 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 = 23866.527900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27259.852000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1978.790354 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 30677.222000 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -20626.266700 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 4174.233858 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 48280.312500 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 762.937140 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 51863.460500 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 16494.995260 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -13530.881880 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -3862.375943 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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 = 6620.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6609.5353025424838 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 140654.774100 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 92441.218900 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 76102.851600 New scale = 1.0650000000000004 ============================== Iteration 4 Current scale = 1.0650000000000004 Pressure = 52599.217500 New scale = 1.0750000000000004 ============================== Iteration 5 Current scale = 1.0750000000000004 Pressure = 29900.893700 New scale = 1.0850000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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 = 10803.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10814.285386290831 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 73048.518000 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 51018.898100 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = 14972.631937 New scale = 1.0650000000000004 ============================== Iteration 4 Current scale = 1.0650000000000004 Pressure = -3043.692890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10868.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10888.496357280239 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 8192.485640 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -47412.469400 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -5134.740630 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -17884.523000 New scale = 1.0300000000000007 ============================== Iteration 5 Current scale = 1.0300000000000007 Pressure = 9013.776230 Step reduced to 0.0025 New scale = 1.0325000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 15555.632820 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] 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 /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/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 | 2 | 0 | 2 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2034.07 K Uncertainty = 10727.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2034.0722972999999 10746.614190177394 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 0 2 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -1354.386860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 6955.325120 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -12082.410690 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 18953.641570 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 4547.434844 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0650000000000004 ============================== Iteration 1 Current scale = 1.0650000000000004 Pressure = -5187.090064 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 19662.247950 Step reduced to 0.0025 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = -8444.861580 Step reduced to 0.00125 New scale = 1.0612500000000005 ============================== Iteration 4 Current scale = 1.0612500000000005 Pressure = 13339.449610 Step reduced to 0.000625 New scale = 1.0618750000000006 ============================== Iteration 5 Current scale = 1.0618750000000006 Pressure = 32603.381390 New scale = 1.0625000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 1789.159360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 9200.256000 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps ['Al', 'B'] elements: ['Al', 'B'] counts: [54, 108] 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 /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 3 | 3 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2203.37 K Uncertainty = 115.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2203.5910893723249 116.31497895924844 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 3 3 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 15296.327220 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = -12764.527998 Step reduced to 0.005 New scale = 1.0675000000000008 ============================== Iteration 3 Current scale = 1.0675000000000008 Pressure = -9315.058674 New scale = 1.0625000000000009 ============================== Iteration 4 Current scale = 1.0625000000000009 Pressure = 12573.371840 Step reduced to 0.0025 New scale = 1.0650000000000008 ============================== Iteration 5 Current scale = 1.0650000000000008 Pressure = 602.426890 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.14 K Uncertainty = 107.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.3931507673051 107.67866702931808 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.3931507673051 107.67866702931808 possibilities: current fit 0 2197.3931507673051 107.67866702931808 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 -5.621095 0.129293 1003.347255 9.004591 1384.124065 -0.00000050 down 1.970e-08 Cm (8) 1500/1 -5.528498 0.191162 1483.470480 9.243721 833.399909 0.00000074 up 3.870e-08 P1 (1) 2000/1 -5.449641 0.259587 2014.473565 9.455130 3841.761804 -0.00000429 down 1.290e-07 P1 (1) 2000/2 -5.427963 0.260241 2019.545390 9.573071 -6071.264410 -0.00000434 down 1.210e-07 P1 (1) 2000/3 -5.417439 0.258729 2007.811245 9.576317 1232.689653 -0.00000153 down 3.330e-07 P1 (1) 2000/4 -5.452635 0.254324 1973.629090 9.367536 17423.859200 -0.00000557 down 1.610e-08 P1 (1) 2400/1 -5.000833 0.307623 2387.246410 11.967834 6800.375423 0.00000846 up 1.270e-04 P1 (1) 2400/2 -5.004382 0.305645 2371.895250 11.961389 8069.386230 0.00001006 up 1.460e-04 P1 (1) 2400/3 -5.001903 0.307505 2386.329065 11.963930 7969.463944 0.00000795 up 1.450e-04 P1 (1) 2400/4 -5.003172 0.304256 2361.113390 11.975068 9903.515381 0.00000692 up 1.460e-04 P1 (1) 2800/1 -4.934975 0.359312 2788.366865 12.348843 9164.968156 0.00000792 up 1.940e-04 P1 (1) 500/1 -5.689518 0.064295 498.949048 8.830881 568.435141 0.00000010 up 2.970e-09 Cm (8) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.15 K Uncertainty = 107.68 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/47cda45b-9d99-4b7e-acbe-efbfa1b7650f/AlB2/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 54 Total wall time = 52:25:13 Total seconds = 188713 Total GPU hours = 52.42 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.1481829520926 STD_LMP = 107.68031847136412 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.88134028 PBE_energy_eV_per_atom = -10.87895212 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.00599583 PBE_energy_eV_per_atom = -10.02375420 DH_LMP_raw_PBE = 0.87534444 eV/atom DH_LMP_PBE = 0.74527824 eV/atom DH_PBE = 0.72513172 eV/atom Cp_solid_PBE = 3.40380031e-04 eV/atom/K Cp_liquid_PBE = 3.09951003e-04 eV/atom/K Cp_avg_PBE = 3.25165517e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.85519793 eV/atom MT_PBE = 2137.75441734 K