======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 6.7356940500000002 2.3333119199999999 8.7520377800000002 -2.6942812199999997 -9.3332476799999995 4.3760188900000001 8.0828296599999998 -4.6666238399999997 -4.3760188900000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.288 10.654 10.308 88.629 87.411 90.775 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 4.9487607416037659E-002 -2.4743803708018829E-002 7.4231411124056484E-002 1.9047772642775098E-002 -8.0953113266178836E-002 -4.2857567980628640E-002 7.1094553961377219E-002 4.0625459406501280E-002 -4.5703641832313943E-002 In SUPER-cell, number of atoms: 90 90 total: 180 POSCAR_STRCT atoms = 180 Accepted radius = 11 with 180 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps ['Be', 'O'] elements: ['Be', 'O'] counts: [90, 90] solid atom IDs: 1:180 liquid atom IDs: 181:360 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 = 24311.310000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28946.518500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3513.142758 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 = 30400.228100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -24218.585600 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1111.520581 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 = 85270.227800 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 49693.336700 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 17364.650300 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 10749.863940 New scale = 1.0500000000000003 ============================== Iteration 5 Current scale = 1.0500000000000003 Pressure = -47357.808200 Step reduced to 0.005 New scale = 1.0450000000000004 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 40355.845400 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 4094.347851 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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 = 6636.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.9115764654989 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 62210.594200 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 32722.930900 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = 15741.260310 New scale = 1.0850000000000004 ============================== Iteration 4 Current scale = 1.0850000000000004 Pressure = 7202.521040 New scale = 1.0950000000000004 ============================== Iteration 5 Current scale = 1.0950000000000004 Pressure = -13438.994440 Step reduced to 0.005 New scale = 1.0900000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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 = 10804.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10803.101220450311 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 23184.793600 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 12045.755400 New scale = 1.0750000000000004 ============================== Iteration 3 Current scale = 1.0750000000000004 Pressure = 10527.169090 New scale = 1.0850000000000004 ============================== Iteration 4 Current scale = 1.0850000000000004 Pressure = -7329.737030 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 5 Current scale = 1.0800000000000005 Pressure = -5654.714150 New scale = 1.0750000000000006 Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.4239823751664 STD_LMP = 107.8667490695961 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.76243979 PBE_energy_eV_per_atom = -6.77077193 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.18946947e-02 eV/atom SEM_PBE_solid = 1.19202921e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.53020222 PBE_energy_eV_per_atom = -6.53678537 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.53780437e-03 eV/atom SEM_PBE_liquid = 6.46954916e-03 eV/atom DH_LMP_raw_PBE = 0.23223757 eV/atom DH_LMP_PBE = 0.23223757 eV/atom DH_PBE = 0.23398656 eV/atom STD_DH_LMP_PBE = 1.31206341e-02 eV/atom STD_DH_PBE = 1.35627589e-02 eV/atom COV_DH_PBE_LMP = 1.77442266e-04 (eV/atom)^2 DH_raw_PBE = 0.23398656 eV/atom MT_PBE = 2213.97288591 K STD_PBE = 109.14970166 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2197.4239823751664 STD_LMP = 107.8667490695961 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.76243979 R2SCAN_energy_eV_per_atom = -7.79133493 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.18946947e-02 eV/atom SEM_R2SCAN_solid = 1.31879377e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.53020222 R2SCAN_energy_eV_per_atom = -7.53387201 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 5.53780437e-03 eV/atom SEM_R2SCAN_liquid = 6.44816645e-03 eV/atom DH_LMP_raw_R2SCAN = 0.23223757 eV/atom DH_LMP_R2SCAN = 0.23223757 eV/atom DH_R2SCAN = 0.25746292 eV/atom STD_DH_LMP_R2SCAN = 1.31206341e-02 eV/atom STD_DH_R2SCAN = 1.46799370e-02 eV/atom COV_DH_R2SCAN_LMP = 1.92475706e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.25746292 eV/atom MT_R2SCAN = 2436.10542406 K STD_R2SCAN = 119.70131165 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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 = 10877.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.407327171290 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: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 1400.999400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -274.259596 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 4419.062930 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: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -10078.985840 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = -1653.533990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 6589.167600 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = -7688.657010 Step reduced to 0.005 New scale = 1.0750000000000008 ============================== Iteration 3 Current scale = 1.0750000000000008 Pressure = -10625.777030 New scale = 1.070000000000001 ============================== Iteration 4 Current scale = 1.070000000000001 Pressure = 3715.092660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.070000000000001 ============================== Iteration 1 Current scale = 1.070000000000001 Pressure = 5485.680880 New scale = 1.080000000000001 ============================== Iteration 2 Current scale = 1.080000000000001 Pressure = -4504.834580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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 = 2197.05 K Uncertainty = 107.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.9986508460634 107.63542555634557 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 2196.9986508460634 107.63542555634557 possibilities: current fit 0 2196.9986508460634 107.63542555634557 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 -6.969155 0.128309 995.405721 7.229306 1924.071669 0.00000003 up 3.430e-09 P1 (1) 1500/1 -6.901420 0.191942 1489.062765 7.174948 47321.197550 -0.00000574 down 3.680e-08 P1 (1) 2000/1 -6.757808 0.263918 2047.447700 7.806818 -12096.980755 -0.00001741 down 1.520e-07 P1 (1) 2000/2 -6.719112 0.257815 2000.097835 7.927934 -12046.114556 -0.00001107 down 3.740e-07 P1 (1) 2000/3 -6.774740 0.259457 2012.839605 7.799040 6273.642323 -0.00001364 down 5.190e-09 P1 (1) 2000/4 -6.758791 0.257610 1998.511450 7.713244 8110.405995 -0.00001236 down 1.520e-08 P1 (1) 2400/1 -6.553140 0.310556 2409.255415 8.699543 -18778.158190 -0.00000404 down 3.460e-06 P1 (1) 2400/2 -6.508522 0.313610 2432.953010 8.815610 1737.277175 0.00000248 up 1.780e-05 P1 (1) 2400/3 -6.534895 0.312065 2420.962895 8.667247 -5262.175735 0.00000307 up 3.560e-06 P1 (1) 2400/4 -6.504766 0.309222 2398.907800 8.832956 9774.866860 0.00000175 up 8.560e-06 P1 (1) 2800/1 -6.351187 0.360218 2794.529460 9.809458 20099.110690 0.00000118 up 6.670e-05 P1 (1) 500/1 -7.039542 0.063653 493.816369 7.115779 -2577.728375 0.00000026 up 3.030e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/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 = 2197.42 K Uncertainty = 107.87 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/5106ec11-db40-49f5-82e6-a0424195cf02/Be2O2/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 46 Total wall time = 3:01:52 Total seconds = 10912 Total GPU hours = 3.03 ====================================