======================================================================================================= 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 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/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 = 9425.674390 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5220.766960 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 1185.335226 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 13635.920980 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 9442.799590 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 5623.860741 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 2767.547558 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 = 9194.458120 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5902.768190 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 4595.275020 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 = 11296.791940 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 7460.146500 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 6713.676180 New scale = 1.1 ============================== Iteration 4 Current scale = 1.1 Pressure = 4922.614750 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/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 = 8255.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8290.6210213837076 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8319.754940 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 5260.975170 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 1857.330978 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/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 = 8255.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8261.9160991589888 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 = 2964.667890 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/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 = 3305.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3299.4717876906093 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 = 3161.393299 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 = 429.593046 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1142.319366 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2011.629471 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 = 2456.859882 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 = 3516.809350 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 660.51 K Uncertainty = 175.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 660.02934405255439 174.74995366885770 500 1 0 1 750 2 2 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1003.810921 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 625, 625, 1 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 720.43 K Uncertainty = 89.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 721.10288772522154 89.220944943524401 500 1 0 1 625 1 0 1 750 2 2 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2999.213535 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -107.088631 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2324.176304 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 749.14 K Uncertainty = 34.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 748.89193118298147 34.202686950291579 500 1 0 1 625 4 0 4 750 2 2 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 748.89193118298147 34.202686950291579 possibilities: current fit 0 748.89193118298147 34.202686950291579 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 -3.469016 0.126782 986.702686 26.350294 1682.102261 0.00000058 up 6.750e-05 1500/1 -3.390234 0.192560 1498.630390 28.328937 3508.277132 0.00000252 up 2.060e-04 2000/1 -3.314525 0.256509 1996.325745 30.519701 3544.570286 0.00000222 up 2.990e-04 500/1 -3.627342 0.064642 503.083696 22.657793 553.905858 0.00000016 up 2.390e-07 625/1 -3.591324 0.080479 626.343730 23.662404 276.121092 -0.00000287 down 1.650e-08 625/2 -3.599439 0.080185 624.051321 23.381700 697.613136 -0.00000255 down 7.800e-08 625/3 -3.594489 0.080791 628.769293 23.699322 -381.721356 -0.00000354 down 7.990e-07 625/4 -3.599087 0.081138 631.471785 23.452591 1578.843440 -0.00000433 down 9.670e-07 750/1 -3.560791 0.098313 765.139849 24.385299 -1509.532815 -0.00000205 down 1.410e-06 750/2 -3.515087 0.095127 740.343363 25.184428 1524.083175 0.00000222 up 2.930e-05 750/3 -3.512905 0.096460 750.719131 25.209411 1190.133678 0.00000331 up 3.230e-05 750/4 -3.568210 0.096942 754.463789 24.489341 -2453.956068 -0.00000557 down 1.490e-06 875/1 -3.489668 0.112251 873.607896 25.804696 1094.696700 0.00000224 up 3.250e-05 875/2 -3.491103 0.111097 864.630432 25.662273 1892.833621 0.00000290 up 5.070e-05 875/3 -3.488539 0.113077 880.039027 25.649585 2283.774242 0.00000218 up 5.560e-05 875/4 -3.488968 0.112200 873.215756 25.977184 168.559470 0.00000152 up 5.180e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 748.94 K Uncertainty = 34.25 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/cost_table.out Collected 44 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 44 Total wall time = 19:55:46 Total seconds = 71746 Total GPU hours = 19.93 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 748.9378078842395 STD_LMP = 34.254739865893 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.58787335 PBE_energy_eV_per_atom = -3.59581840 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.49685423 PBE_energy_eV_per_atom = -3.50796415 DH_LMP_raw_PBE = 0.09101913 eV/atom DH_LMP_PBE = 0.05541490 eV/atom DH_PBE = 0.05225002 eV/atom Cp_solid_PBE = 2.72787857e-04 eV/atom/K Cp_liquid_PBE = 1.54462924e-04 eV/atom/K Cp_avg_PBE = 2.13625390e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.08785425 eV/atom MT_PBE = 706.16423075 K