======================================================================================================= 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: -2.4397014499999976 4.8530344200000002 13.795428599999999 -9.7533533400000003 9.7060688400000004 -5.5187042599999998 -10.729233920000000 -9.7060688400000004 -5.3282000000000004E-004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.826 14.825 14.468 87.210 95.601 91.364 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -1.6949178090663122E-002 -4.2363945842292451E-002 -5.0838534887624007E-002 1.8732422447786990E-002 4.6831056119467473E-002 -4.6831056119467467E-002 6.2900544802704433E-002 -2.3966497668067344E-002 7.4837747332848733E-003 In SUPER-cell, number of atoms: 132 66 66 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [132, 66, 66] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -4612.305660 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 = 17707.346200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -41271.366700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13015.815540 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 17707.122100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2045.260742 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 = 30477.111000 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -27020.070300 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 162.686312 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 = 52779.078100 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -10792.246020 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 14812.320443 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = 1112.677299 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 6616.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.5946324573779 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 135618.547000 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 88647.467300 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 43998.999200 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 6973.969880 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = -21534.394410 Step reduced to 0.005 New scale = 1.0500000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 9745.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.5149699370704 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 33641.577700 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3398.592890652293 STD_LMP = 107.68257874228482 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.25127296 PBE_energy_eV_per_atom = -11.66628654 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.96782415e-03 eV/atom SEM_PBE_solid = 4.53906835e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.01791037 PBE_energy_eV_per_atom = -11.45029685 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.04382165e-02 eV/atom SEM_PBE_liquid = 1.07302675e-02 eV/atom DH_LMP_raw_PBE = 0.23336259 eV/atom DH_LMP_PBE = 0.23336259 eV/atom DH_PBE = 0.21598969 eV/atom STD_DH_LMP_PBE = 1.20237802e-02 eV/atom STD_DH_PBE = 1.16508275e-02 eV/atom COV_DH_PBE_LMP = 1.38709315e-04 (eV/atom)^2 DH_raw_PBE = 0.21598969 eV/atom MT_PBE = 3145.58129122 K STD_PBE = 102.62576196 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3398.592890652293 STD_LMP = 107.68257874228482 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.25127296 R2SCAN_energy_eV_per_atom = -29.80433334 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.96782415e-03 eV/atom SEM_R2SCAN_solid = 6.04234771e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.01791037 R2SCAN_energy_eV_per_atom = -29.56559830 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.04382165e-02 eV/atom SEM_R2SCAN_liquid = 1.19789793e-02 eV/atom DH_LMP_raw_R2SCAN = 0.23336259 eV/atom DH_LMP_R2SCAN = 0.23336259 eV/atom DH_R2SCAN = 0.23873504 eV/atom STD_DH_LMP_R2SCAN = 1.20237802e-02 eV/atom STD_DH_R2SCAN = 1.34166282e-02 eV/atom COV_DH_R2SCAN_LMP = 1.59833545e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.23873504 eV/atom MT_R2SCAN = 3476.83491692 K STD_R2SCAN = 114.21126456 K === DFT corrections end === Pressure = -433.001559 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 14286.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14306.393182497945 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 4628.984438 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 13796.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13756.376134337490 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 11693.749580 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -18183.149124 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -4766.618570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -3283.183580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -1251.725139 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: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = 1422.315240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -3640.349160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -2080.170837 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 3398.74 K Uncertainty = 107.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.9346241386020 107.99835742374064 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 3398.9346241386020 107.99835742374064 possibilities: current fit 0 3398.9346241386020 107.99835742374064 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 -10.663356 0.129515 1003.871097 12.439585 -258.067694 -0.00000020 down 2.940e-09 P1 (1) 1500/1 -10.595366 0.192599 1492.841030 12.591160 32.928656 0.00000051 up 5.200e-09 P1 (1) 2000/1 -10.501249 0.257298 1994.323955 12.780746 3438.328764 -0.00000040 down 1.060e-08 P1 (1) 2800/1 -10.304534 0.361242 2799.995980 13.084723 25011.139100 -0.00002836 down 1.930e-08 P1 (1) 3200/1 -10.254158 0.419013 3247.775625 13.392952 -1048.833610 -0.00003819 down 3.910e-07 P1 (1) 3200/2 -10.232127 0.419082 3248.309890 13.636011 -27036.724700 -0.00005205 down 3.330e-07 P1 (1) 3200/3 -10.185701 0.421935 3270.421660 13.770096 -34098.800650 -0.00004635 down 3.270e-07 P1 (1) 3200/4 -10.209172 0.417792 3238.316365 13.725100 -34693.642450 -0.00005190 down 1.190e-06 P1 (1) 3600/1 -10.009750 0.473881 3673.055810 14.349960 -37944.140150 -0.00003666 down 6.180e-06 P1 (1) 3600/2 -9.954655 0.468956 3634.888430 14.470116 -30645.124400 -0.00002475 down 5.450e-06 P1 (1) 3600/3 -9.941204 0.466862 3618.655065 14.505363 -28053.050150 -0.00002517 down 5.140e-06 P1 (1) 3600/4 -9.985723 0.471413 3653.930885 14.387651 -35920.000050 -0.00003006 down 3.670e-06 P1 (1) 500/1 -10.727279 0.064438 499.461596 12.283183 1687.695696 -0.00000002 down 2.300e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 3398.59 K Uncertainty = 107.68 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/cost_table.out Collected 42 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 42 Total wall time = 2:25:08 Total seconds = 8708 Total GPU hours = 2.42 ====================================