======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 3.3328913800000000 5.8812680300000002 11.624864060000000 -0.23755283000000027 11.574272790000000 -5.7875663799999995 -13.560333340000000 5.8146499999999997E-002 3.8583775600000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.447 12.943 14.099 95.799 90.000 90.000 In UNIT-cell, number of atoms: 2 4 12 total: 18 Inverse Matrix is: 1.8430560387567012E-002 -9.0182482628912500E-003 -6.9056608733721297E-002 3.2522856469412144E-002 6.9838573974862303E-002 6.7700988454453478E-003 6.4284391137893096E-002 -3.2747267281253482E-002 1.6373646100167363E-002 In SUPER-cell, number of atoms: 16 32 96 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 14 with 144 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps ['Ba', 'Cl', 'O'] elements: ['Ba', 'Cl', 'O'] counts: [16, 32, 96] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 = 21656.306100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14407.745760 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7940.243470 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2927.349128 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 19328.815800 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 16971.205010 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 10342.526290 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 4914.012050 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 17494.199400 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 14339.703720 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 7572.589540 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 4945.111100 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.09 ============================== Iteration 1 Current scale = 1.09 Pressure = 14975.237080 New scale = 1.1 ============================== Iteration 2 Current scale = 1.1 Pressure = 11952.499260 New scale = 1.11 ============================== Iteration 3 Current scale = 1.11 Pressure = 10521.478370 New scale = 1.12 ============================== Iteration 4 Current scale = 1.12 Pressure = 10218.276800 New scale = 1.1300000000000001 ============================== Iteration 5 Current scale = 1.1300000000000001 Pressure = 5254.921150 New scale = 1.1400000000000001 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/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 = 8272.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8273.3168774102633 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 10498.312570 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 4988.123370 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 811.9196207351123 STD_LMP = 34.0901956376131 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.55386111 PBE_energy_eV_per_atom = -4.53524630 N_solid_PBE = 4 SEM_lammps_solid_PBE = 3.86260490e-03 eV/atom SEM_PBE_solid = 5.02752582e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.50551771 PBE_energy_eV_per_atom = -4.48048292 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.49247417e-03 eV/atom SEM_PBE_liquid = 2.32946347e-03 eV/atom DH_LMP_raw_PBE = 0.04834340 eV/atom DH_LMP_PBE = 0.04834340 eV/atom DH_PBE = 0.05476338 eV/atom STD_DH_LMP_PBE = 4.59697118e-03 eV/atom STD_DH_PBE = 5.54097608e-03 eV/atom COV_DH_PBE_LMP = 2.51135264e-05 (eV/atom)^2 DH_raw_PBE = 0.05476338 eV/atom MT_PBE = 919.74214458 K STD_PBE = 41.85180189 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 811.9196207351123 STD_LMP = 34.0901956376131 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.55386111 R2SCAN_energy_eV_per_atom = -8.91276686 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 3.86260490e-03 eV/atom SEM_R2SCAN_solid = 5.27297060e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.50551771 R2SCAN_energy_eV_per_atom = -8.84194518 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.49247417e-03 eV/atom SEM_R2SCAN_liquid = 3.04835344e-03 eV/atom DH_LMP_raw_R2SCAN = 0.04834340 eV/atom DH_LMP_R2SCAN = 0.04834340 eV/atom DH_R2SCAN = 0.07082168 eV/atom STD_DH_LMP_R2SCAN = 4.59697118e-03 eV/atom STD_DH_R2SCAN = 6.09070420e-03 eV/atom COV_DH_R2SCAN_LMP = 2.74729241e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.07082168 eV/atom MT_R2SCAN = 1189.43864471 K STD_R2SCAN = 55.18694218 K === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/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 = 8247.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8243.3329445627496 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 9950.845620 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 5290.446510 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 2172.526070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/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 = 3300.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3295.1868654193618 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4700.885440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7871.925030 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3340.565970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1221.443660 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 925.079810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3689.755950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2397.454550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/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 = 811.87 K Uncertainty = 34.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 811.88914578942615 34.047036296608127 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 1 811.88914578942615 34.047036296608127 possibilities: current fit 0 811.88914578942615 34.047036296608127 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 -4.491609 0.127691 991.304342 23.201280 6773.363945 0.00000085 up 1.100e-05 P1 (1) 1500/1 -4.426257 0.193737 1504.035650 25.563659 10085.121080 -0.00000179 down 4.600e-05 P1 (1) 2000/1 -4.367201 0.254939 1979.169185 28.459370 9225.449765 -0.00000385 down 1.390e-04 P1 (1) 500/1 -4.607141 0.064428 500.173015 20.596298 1165.087100 -0.00000045 down 1.610e-06 P1 (1) 750/1 -4.558941 0.096086 745.941288 21.703450 852.770912 0.00000008 up 1.050e-06 P1 (1) 750/2 -4.551489 0.095823 743.900106 21.995778 2798.991425 0.00000150 up 5.880e-07 P1 (1) 750/3 -4.553641 0.095803 743.747876 22.211263 3746.176475 0.00000151 up 2.330e-06 P1 (1) 750/4 -4.558622 0.096467 748.898006 21.920677 1734.873261 0.00000018 up 1.550e-06 P1 (1) 875/1 -4.519424 0.110672 859.180456 22.372452 3552.598324 0.00000169 up 1.650e-05 P1 (1) 875/2 -4.517736 0.110238 855.808658 22.843307 3921.572927 0.00000168 up 1.050e-05 P1 (1) 875/3 -4.501576 0.112895 876.436142 23.164392 4574.681500 0.00000027 up 1.300e-05 P1 (1) 875/4 -4.511433 0.111786 867.831213 22.924573 4786.484065 0.00000239 up 8.490e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/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 = 811.92 K Uncertainty = 34.09 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 41 Total wall time = 1:22:05 Total seconds = 4925 Total GPU hours = 1.37 ====================================