======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.033910000000001 -7.8214699999999997 8.1283110000000001 0.0000000000000000 7.8214700000000006 8.1283110000000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.034 11.280 11.280 87.796 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002 0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002 -9.9662046002007190E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps ['Al', 'N'] elements: ['Al', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 207.300819 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 17908.017000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31742.474800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7807.269360 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 17909.513600 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4986.801984 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 25893.874000 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -15896.600250 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3658.881457 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 75876.252300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 36838.425200 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 12212.564032 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -27385.432260 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -315.506510 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/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 = 6633.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6635.9460084466282 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 35631.743890 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 13723.195548 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -1057.959600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9725.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9703.2797790847708 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 14814.680560 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = 5439.984594 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = -13594.209510 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 4 Current scale = 1.0675000000000006 Pressure = -6851.428360 New scale = 1.0625000000000007 ============================== Iteration 5 Current scale = 1.0625000000000007 Pressure = 11774.844650 Step reduced to 0.0025 New scale = 1.0650000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14277.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14275.562084038858 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = -527.135790 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13791.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13789.557720628552 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 11919.276280 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -13539.169320 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 872.707005 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 2891.330732 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -868.056960 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = -9918.929140 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = 9410.454062 Step reduced to 0.0025 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = 10946.654010 New scale = 1.0650000000000006 ============================== Iteration 4 Current scale = 1.0650000000000006 Pressure = 1244.525222 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 2327.341380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.5331830621017 STD_LMP = 107.53510673716431 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.92157490 PBE_energy_eV_per_atom = -6.92537534 N_solid_PBE = 4 SEM_lammps_solid_PBE = 7.68885025e-03 eV/atom SEM_PBE_solid = 7.60140242e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.41785667 PBE_energy_eV_per_atom = -6.43349703 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 8.32978701e-02 eV/atom SEM_PBE_liquid = 8.19771265e-02 eV/atom DH_LMP_raw_PBE = 0.50371823 eV/atom DH_LMP_PBE = 0.50371823 eV/atom DH_PBE = 0.49187831 eV/atom STD_DH_LMP_PBE = 8.36519790e-02 eV/atom STD_DH_PBE = 8.23287957e-02 eV/atom COV_DH_PBE_LMP = 6.88678966e-03 (eV/atom)^2 DH_raw_PBE = 0.49187831 eV/atom MT_PBE = 3318.65048698 K STD_PBE = 105.17192773 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3398.5331830621017 STD_LMP = 107.53510673716431 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.92157490 R2SCAN_energy_eV_per_atom = -9.02657559 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 7.68885025e-03 eV/atom SEM_R2SCAN_solid = 9.34369583e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.41785667 R2SCAN_energy_eV_per_atom = -8.47453272 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 8.32978701e-02 eV/atom SEM_R2SCAN_liquid = 9.01529360e-02 eV/atom DH_LMP_raw_R2SCAN = 0.50371823 eV/atom DH_LMP_R2SCAN = 0.50371823 eV/atom DH_R2SCAN = 0.55204287 eV/atom STD_DH_LMP_R2SCAN = 8.36519790e-02 eV/atom STD_DH_R2SCAN = 9.06358457e-02 eV/atom COV_DH_R2SCAN_LMP = 7.58006045e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.55204287 eV/atom MT_R2SCAN = 3724.57437215 K STD_R2SCAN = 118.82210740 K === DFT corrections end === Pressure = -1389.840570 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.02 K Uncertainty = 107.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3399.4233054772276 107.53435169581742 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3399.4233054772276 107.53435169581742 possibilities: current fit 0 3399.4233054772276 107.53435169581742 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 -7.311283 0.129656 1007.259092 10.821863 3692.356704 -0.00000002 down 3.610e-09 Cm (8) 1500/1 -7.238676 0.192743 1497.366475 10.944980 2476.646848 0.00000034 up 7.070e-09 Cmc2_1 (36) 2000/1 -7.128423 0.255537 1985.188310 10.924628 31930.240600 -0.00000792 down 3.850e-08 P1 (1) 2800/1 -7.003105 0.361011 2804.587460 11.339024 16087.844405 -0.00002601 down 1.430e-07 P1 (1) 3200/1 -6.918482 0.419442 3258.522695 11.624880 -34.283734 -0.00002251 down 9.260e-09 P1 (1) 3200/2 -6.895660 0.413903 3215.492725 11.785125 -17413.875531 -0.00003994 down 4.640e-07 P1 (1) 3200/3 -6.915775 0.412549 3204.972815 11.551713 10234.139297 -0.00002468 down 5.810e-08 P1 (1) 3200/4 -6.874175 0.417355 3242.305755 11.817080 -27275.471115 -0.00003459 down 1.170e-08 P1 (1) 3600/1 -6.272952 0.461669 3586.567105 13.271475 14457.843765 0.00000788 up 7.380e-05 P1 (1) 3600/2 -6.553872 0.472277 3668.983090 12.768910 -24183.275880 -0.00002732 down 9.730e-06 P1 (1) 3600/3 -6.270309 0.459497 3569.696585 13.229528 16261.600320 0.00000782 up 6.040e-05 P1 (1) 3600/4 -6.470016 0.470514 3655.287115 12.843473 -15412.989665 -0.00001673 down 3.090e-05 P1 (1) 500/1 -7.377727 0.064087 497.875981 10.730215 -351.891684 0.00000019 up 1.370e-10 P6_3mc (186) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.53 K Uncertainty = 107.54 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 47 Total wall time = 1:44:44 Total seconds = 6284 Total GPU hours = 1.75 ====================================