======================================================================================================= 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: -2.0200000001580065E-006 -9.3836809999999993 5.7463037400000001 8.1265107199999989 4.6918405399999994 5.7463078599999999 -8.1265086999999987 4.6918405199999995 5.7463058000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.003 11.003 11.003 95.216 95.216 95.216 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -7.2648751452197621E-009 6.1527021776762551E-002 -6.1527036568785221E-002 -7.1045337617807860E-002 3.5522636462304490E-002 3.5522662951823616E-002 5.8008283296416295E-002 5.8008282925506791E-002 5.8008282925506693E-002 In SUPER-cell, number of atoms: 72 total: 72 POSCAR_STRCT atoms = 72 Accepted radius = 11 with 72 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps ['Nb'] elements: ['Nb'] counts: [72] solid atom IDs: 1:72 liquid atom IDs: 73:144 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 = -7188.319430 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 13281.999720 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2886.173434 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 23463.220600 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -18499.037410 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = 1539.600242 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 30894.235300 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -10734.303990 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 10402.783804 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = -132.606820 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 36787.914900 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 1732.003867 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/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 = 6613.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6612.3474611964893 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 19618.609000 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -10352.664390 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 8895.335740 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 4 Current scale = 1.0275 Pressure = -2058.014083 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/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 = 10820.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10802.436678408474 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 16425.552040 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -16840.091100 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -1124.480700 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10445.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10442.581184599927 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3957.934802 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5372.462270 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -22954.720780 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.930431224541 STD_LMP = 108.89534726980862 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.78757552 PBE_energy_eV_per_atom = -9.95747855 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.13916104e-02 eV/atom SEM_PBE_solid = 1.21361525e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.43848212 PBE_energy_eV_per_atom = -9.62585269 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 6.17747548e-02 eV/atom SEM_PBE_liquid = 6.13883967e-02 eV/atom DH_LMP_raw_PBE = 0.34909340 eV/atom DH_LMP_PBE = 0.34909340 eV/atom DH_PBE = 0.33162586 eV/atom STD_DH_LMP_PBE = 6.28163125e-02 eV/atom STD_DH_PBE = 6.25765248e-02 eV/atom COV_DH_PBE_LMP = 3.92922438e-03 (eV/atom)^2 DH_raw_PBE = 0.33162586 eV/atom MT_PBE = 2468.88805244 K STD_PBE = 106.47584109 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.930431224541 STD_LMP = 108.89534726980862 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.78757552 R2SCAN_energy_eV_per_atom = -24.59390003 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.13916104e-02 eV/atom SEM_R2SCAN_solid = 1.24352010e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.43848212 R2SCAN_energy_eV_per_atom = -24.24096134 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 6.17747548e-02 eV/atom SEM_R2SCAN_liquid = 6.45314917e-02 eV/atom DH_LMP_raw_R2SCAN = 0.34909340 eV/atom DH_LMP_R2SCAN = 0.34909340 eV/atom DH_R2SCAN = 0.35293869 eV/atom STD_DH_LMP_R2SCAN = 6.28163125e-02 eV/atom STD_DH_R2SCAN = 6.57187008e-02 eV/atom COV_DH_R2SCAN_LMP = 4.12617490e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.35293869 eV/atom MT_R2SCAN = 2627.55779472 K STD_R2SCAN = 112.33595094 K === DFT corrections end === Pressure = -11994.581026 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 7539.296960 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -2983.215269 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -3723.182820 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 4392.680992 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 13539.067710 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -14308.269845 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 7356.075280 Step reduced to 0.0025 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -6808.641538 Step reduced to 0.00125 New scale = 1.0337500000000002 ============================== Iteration 5 Current scale = 1.0337500000000002 Pressure = -3409.001738 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0337500000000002 ============================== Iteration 1 Current scale = 1.0337500000000002 Pressure = -4796.037846 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.27 K Uncertainty = 109.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.8714228729064 109.24921581981842 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.8714228729064 109.24921581981842 possibilities: current fit 0 2598.8714228729064 109.24921581981842 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 -9.988293 0.131336 1023.163083 18.755002 -2346.457858 -0.00000045 down 4.920e-09 P1 (1) 1500/1 -9.912907 0.191638 1492.942015 19.054140 -3646.425375 0.00000137 up 3.540e-08 P1 (1) 2000/1 -9.845841 0.260270 2027.617885 19.111367 13137.962070 -0.00000549 down 2.320e-07 P1 (1) 2400/1 -9.760664 0.300660 2342.275130 19.386639 15851.077160 -0.00000670 down 2.840e-07 P1 (1) 2400/2 -9.761806 0.309154 2408.448600 19.436462 12337.217010 -0.00001762 down 3.450e-07 P1 (1) 2400/3 -9.766233 0.306351 2386.608275 19.368552 16315.764015 -0.00000867 down 5.420e-08 P1 (1) 2400/4 -9.778144 0.312384 2433.606820 19.325335 17445.287395 -0.00001386 down 1.340e-07 P1 (1) 2800/1 -9.377405 0.353134 2751.070545 21.107426 -9570.470703 0.00001171 up 5.790e-05 P1 (1) 2800/2 -9.588060 0.359504 2800.691765 20.192340 -50.737974 -0.00001123 down 4.920e-06 P1 (1) 2800/3 -9.382014 0.356729 2779.074090 21.005474 -6123.458326 0.00000581 up 5.340e-05 P1 (1) 2800/4 -9.391747 0.354102 2758.607660 20.975891 -6987.706334 0.00000544 up 5.700e-05 P1 (1) 500/1 -10.044537 0.063490 494.618022 18.500242 882.317194 0.00000002 up 1.130e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.93 K Uncertainty = 108.90 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b8aaff8c-11c3-4337-a79c-0985e048d7fb/Nb/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 45 Total wall time = 1:21:36 Total seconds = 4896 Total GPU hours = 1.36 ====================================