======================================================================================================= 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: 2.0000000002795559E-006 11.494026280000000 7.0386249700000008 -9.9541219900000009 -5.7470131400000000 7.0386289499999997 9.9541199900000006 -5.7470131400000000 7.0386269600000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.478 13.478 13.478 95.216 95.216 95.216 In UNIT-cell, number of atoms: 24 16 total: 40 Inverse Matrix is: 4.7338115204770884E-009 -5.0230447608721231E-002 5.0230457076344270E-002 5.8001151612863927E-002 -2.9000554767356326E-002 -2.9000572247898350E-002 4.7357721218590235E-002 4.7357721218590235E-002 4.7357721218590235E-002 In SUPER-cell, number of atoms: 216 144 total: 360 POSCAR_STRCT atoms = 360 Accepted radius = 14 with 360 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps ['Be', 'N'] elements: ['Be', 'N'] counts: [216, 144] solid atom IDs: 1:360 liquid atom IDs: 361:720 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 = 28217.459300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -26374.194000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1210.753772 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 49554.905500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -3738.232336 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 71638.426600 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 39847.910800 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 6090.073479 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -58222.917000 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = -4742.491200 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 47014.098560 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 17784.082900 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = -6191.043300 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = 12208.825310 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 5 Current scale = 1.0575000000000003 Pressure = 5270.154859 New scale = 1.0600000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/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 = 6628.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.1382291540986 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: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 50006.267900 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 26180.487100 New scale = 1.0800000000000003 ============================== Iteration 3 Current scale = 1.0800000000000003 Pressure = 8719.649500 New scale = 1.0900000000000003 ============================== Iteration 4 Current scale = 1.0900000000000003 Pressure = -4374.430620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10800.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10810.867963810815 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 16755.650100 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 3925.408360 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2197.3359386214847 STD_LMP = 107.51039699072705 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 = 2197.3359386214847 STD_LMP = 107.51039699072705 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! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10861.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10863.003851654228 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -3357.605581 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -12471.400540 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 7237.898590 Step reduced to 0.0025 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -6486.815687 Step reduced to 0.00125 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = 4309.252600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -0.242860 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -2404.105400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -5090.161220 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = 7386.745690 Step reduced to 0.0025 New scale = 1.0675000000000003 ============================== Iteration 3 Current scale = 1.0675000000000003 Pressure = -3823.823250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 5187.871400 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = -15631.317649 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = -7420.232410 New scale = 1.0675000000000006 ============================== Iteration 4 Current scale = 1.0675000000000006 Pressure = 5205.002460 Step reduced to 0.0025 New scale = 1.0700000000000005 ============================== Iteration 5 Current scale = 1.0700000000000005 Pressure = -2020.313720 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.23 K Uncertainty = 107.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.2092818357905 107.84541091205860 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.2092818357905 107.84541091205860 possibilities: current fit 0 2197.2092818357905 107.84541091205860 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 -6.482658 0.129079 999.985661 7.095373 1775.140024 -0.00000040 down 7.550e-08 P1 (1) 1500/1 -6.366964 0.195145 1511.805860 7.427559 -4658.300962 -0.00000452 down 8.760e-07 P1 (1) 2000/1 -6.207625 0.256811 1989.541950 8.030109 -4493.442987 -0.00000270 down 2.310e-06 P1 (1) 2000/2 -6.231396 0.260609 2018.961990 7.865514 -6101.365570 -0.00000527 down 1.430e-06 P1 (1) 2000/3 -6.237812 0.260925 2021.413745 7.898788 -40235.583400 -0.00000748 down 1.160e-06 P1 (1) 2000/4 -6.238235 0.262110 2030.588525 7.874609 -30179.260150 -0.00000457 down 2.880e-07 P1 (1) 2400/1 -6.098600 0.307551 2382.623995 8.406946 -7041.535944 0.00000002 up 8.220e-06 P1 (1) 2400/2 -6.094684 0.310209 2403.215830 8.459402 -13627.853430 -0.00000061 down 8.060e-06 P1 (1) 2400/3 -6.097781 0.312182 2418.507300 8.396359 434.584860 -0.00000099 down 1.140e-05 P1 (1) 2400/4 -6.098397 0.311745 2415.114830 8.404389 -4719.433224 -0.00000267 down 6.140e-06 P1 (1) 2800/1 -5.931303 0.360971 2796.479125 9.236459 19946.300790 0.00000209 up 5.640e-05 P1 (1) 500/1 -6.570049 0.064836 502.294268 6.938423 -2108.040053 0.00000016 up 1.210e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.34 K Uncertainty = 107.51 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ceeda45b-f21f-4078-9b3a-2768fe0b2c3f/Be24N16/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 48 Total wall time = 5:25:21 Total seconds = 19521 Total GPU hours = 5.42 ====================================