======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -14.525995399999999 -1.9599999996344764E-006 13.171457859999999 0.0000000000000000 15.209088400000001 1.9599999999999999E-006 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.526 13.171 15.209 90.000 90.000 90.000 In UNIT-cell, number of atoms: 6 8 total: 14 Inverse Matrix is: 0.0000000000000000 -9.7840584935191315E-009 6.5750160279164457E-002 0.0000000000000000 7.5921740070767005E-002 9.7840584916944868E-009 -6.8842098077492170E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 120 160 total: 280 POSCAR_STRCT atoms = 280 Accepted radius = 14 with 280 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps ['Si', 'N'] elements: ['Si', 'N'] counts: [120, 160] solid atom IDs: 1:280 liquid atom IDs: 281:560 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 = 6625.183464 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -49652.296000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -22524.436100 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 6625.141980 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -7994.056670 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 11858.365590 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -46635.921000 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -18017.151500 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 11857.781660 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = -3406.627309 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0037500000000004 ============================== Iteration 1 Current scale = 1.0037500000000004 Pressure = 25161.047800 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = 2658.597866 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0137500000000004 ============================== Iteration 1 Current scale = 1.0137500000000004 Pressure = 37905.737990 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = 8751.503590 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -7123.221480 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = -3486.072390 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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 = 6617.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6634.4783940845000 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: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 33128.444600 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = 14963.933000 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = -744.785005 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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 = 9749.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9741.7358386709566 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: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 14412.370100 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -1159.292533 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/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 = 14290.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14290.921947998419 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: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 10032.496910 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -7237.527074 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -3190.384630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14399.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14368.011248852064 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -6602.314410 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -794.745360 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2997.777511719075 STD_LMP = 106.84108875078452 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2997.777511719075 STD_LMP = 106.84108875078452 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = -4285.776580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0437500000000006 ============================== Iteration 1 Current scale = 1.0437500000000006 Pressure = -3422.725940 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 1062.168720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = 1531.404204 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -10032.102141 Step reduced to 0.005 New scale = 1.0487500000000007 ============================== Iteration 2 Current scale = 1.0487500000000007 Pressure = 3702.931090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.55 K Uncertainty = 106.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.4866250859554 106.61042098192026 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.4866250859554 106.61042098192026 possibilities: current fit 0 2997.4866250859554 106.61042098192026 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 -8.045030 0.128998 999.753508 10.748178 -3302.994541 -0.00000007 down 8.210e-09 P6_3/m (176) 1500/1 -7.869326 0.191959 1487.718035 10.855517 9319.096940 -0.00000755 down 1.090e-07 2000/1 -7.668931 0.258511 2003.504670 11.365315 8831.776135 -0.00000470 down 6.510e-08 P1 (1) 2800/1 -7.466252 0.363694 2818.695990 11.918195 -3076.006582 -0.00001058 down 2.800e-06 P1 (1) 2800/2 -7.498167 0.365343 2831.470245 11.933188 -2130.727345 -0.00001189 down 1.110e-06 P1 (1) 2800/3 -7.499749 0.367023 2844.489885 11.797938 -6062.688946 -0.00001376 down 1.130e-06 P1 (1) 2800/4 -7.506173 0.362113 2806.440695 11.933685 -2210.737676 -0.00001181 down 1.040e-06 P1 (1) 3200/1 -7.304644 0.415480 3220.046225 12.397220 -3431.030704 -0.00000563 down 6.300e-06 P1 (1) 3200/2 -7.241130 0.414652 3213.627995 12.684813 -1479.704506 0.00000462 up 2.770e-05 P1 (1) 3200/3 -7.329260 0.414083 3209.212400 12.530053 -13664.709865 -0.00000646 down 5.550e-06 P1 (1) 3200/4 -7.308614 0.413205 3202.408600 12.514583 2018.838105 -0.00000942 down 1.510e-05 P1 (1) 3600/1 -7.102080 0.457787 3547.931775 12.809665 9404.494614 0.00000742 up 3.090e-05 P1 (1) 500/1 -8.113314 0.064641 500.982690 10.649258 1989.934349 0.00000003 up 5.810e-10 P6_3/m (176) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.78 K Uncertainty = 106.84 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8ececdf0-9d81-41de-8dde-abf62948c8d1/Si6N8/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 45 Total wall time = 3:02:25 Total seconds = 10945 Total GPU hours = 3.04 ====================================