======================================================================================================= 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: 1.9624410000000001 -10.197144000000000 6.3571609999999996 9.8122050000000005 -3.3990479999999996 -6.3571609999999996 7.8497640000000004 6.7980959999999993 6.3571609999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.176 12.176 12.176 84.774 95.226 84.774 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 1.2132606182567427E-002 6.0663030912837139E-002 4.8530424730269708E-002 -6.3042862085417525E-002 -2.1014287361805845E-002 4.2028574723611684E-002 5.2434307284860857E-002 -5.2434307284860857E-002 5.2434307284860864E-002 In SUPER-cell, number of atoms: 42 42 total: 84 POSCAR_STRCT atoms = 84 Accepted radius = 11 with 84 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps ['Li', 'Cl'] elements: ['Li', 'Cl'] counts: [42, 42] solid atom IDs: 1:84 liquid atom IDs: 85:168 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 = 10083.354220 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4797.856500 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 14972.467400 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 9822.082870 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 7396.363360 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = 5270.967118 New scale = 1.05 ============================== Iteration 5 Current scale = 1.05 Pressure = 1319.306690 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 9358.675530 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 7534.403550 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3881.157180 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 10784.812920 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 7491.369074 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 6850.533030 New scale = 1.1 ============================== Iteration 4 Current scale = 1.1 Pressure = 4741.513450 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8273.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8260.7804501883838 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 9100.595620 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 6457.892300 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 2169.771896 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8257.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8258.5073917180925 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4110.773610 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3303.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3298.6006723840901 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3162.745936 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3824.351670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 2800.525208 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5663.526600 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 3361.915870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2784.545878 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1992.683969 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.83 K Uncertainty = 34.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 811.79899438966186 34.079736569626625 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 811.79899438966186 34.079736569626625 possibilities: current fit 0 811.79899438966186 34.079736569626625 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 -3.465718 0.128700 1001.630517 26.417000 1848.378634 0.00000075 up 1.070e-04 P1 (1) 1500/1 -3.392198 0.192693 1499.665300 28.274314 3757.766578 0.00000278 up 1.490e-04 P1 (1) 2000/1 -3.324236 0.254926 1984.002310 30.461537 5041.867350 0.00000074 up 2.990e-04 P1 (1) 500/1 -3.621851 0.065152 507.054892 22.969084 -2320.455010 -0.00000004 down 1.340e-06 P1 (1) 750/1 -3.559525 0.098425 766.008981 24.099101 -1442.225579 -0.00000051 down 1.150e-06 P1 (1) 750/2 -3.552119 0.095577 743.845237 24.339094 -1689.152839 -0.00000044 down 1.060e-07 P1 (1) 750/3 -3.553096 0.096076 747.728860 24.243521 -1088.460321 0.00000088 up 1.560e-07 P1 (1) 750/4 -3.568092 0.096440 750.559953 23.976973 -29.671883 -0.00000123 down 1.860e-06 P1 (1) 875/1 -3.491257 0.112123 872.614536 25.723427 2443.834927 0.00000142 up 7.050e-05 P1 (1) 875/2 -3.496905 0.113717 885.018387 25.537202 1842.891790 -0.00000064 down 5.480e-05 P1 (1) 875/3 -3.492344 0.113119 880.363463 25.840404 2063.450697 0.00000137 up 7.010e-05 P1 (1) 875/4 -3.488035 0.112177 873.036041 25.943832 1369.193343 0.00000118 up 6.760e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.78 K Uncertainty = 34.01 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/cost_table.out Collected 37 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 37 Total wall time = 1:15:49 Total seconds = 4549 Total GPU hours = 1.26 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 811.7832143795016 STD_LMP = 34.00714975575456 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.55665999 PBE_energy_eV_per_atom = -3.56292869 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.99409262e-03 eV/atom SEM_PBE_solid = 4.83551048e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.49549129 PBE_energy_eV_per_atom = -3.50166274 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.60997214e-03 eV/atom SEM_PBE_liquid = 1.74867162e-03 eV/atom DH_LMP_raw_PBE = 0.06116869 eV/atom DH_LMP_PBE = 0.06116869 eV/atom DH_PBE = 0.06126595 eV/atom STD_DH_LMP_PBE = 5.24718700e-03 eV/atom STD_DH_PBE = 5.14198542e-03 eV/atom COV_DH_PBE_LMP = 2.69414006e-05 (eV/atom)^2 DH_raw_PBE = 0.06126595 eV/atom MT_PBE = 813.07397769 K STD_PBE = 34.29860326 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 811.7832143795016 STD_LMP = 34.00714975575456 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.55665999 R2SCAN_energy_eV_per_atom = -6.11504788 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.99409262e-03 eV/atom SEM_R2SCAN_solid = 5.13821785e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.49549129 R2SCAN_energy_eV_per_atom = -6.04773191 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.60997214e-03 eV/atom SEM_R2SCAN_liquid = 2.26765146e-03 eV/atom DH_LMP_raw_R2SCAN = 0.06116869 eV/atom DH_LMP_R2SCAN = 0.06116869 eV/atom DH_R2SCAN = 0.06731598 eV/atom STD_DH_LMP_R2SCAN = 5.24718700e-03 eV/atom STD_DH_R2SCAN = 5.61636233e-03 eV/atom COV_DH_R2SCAN_LMP = 2.91853907e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.06731598 eV/atom MT_R2SCAN = 893.36519521 K STD_R2SCAN = 38.92798714 K === DFT corrections end ===