======================================================================================================= 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: 8.0888647799999998 5.7196925600000004 -10.507747620000000 -8.0888669200000010 11.439385200000000 0.0000000000000000 8.0888647799999998 5.7196925600000004 10.507747620000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.442 14.010 14.442 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 4.1208910493702990E-002 -4.1208910205513302E-002 4.1208910493702990E-002 2.9139100316488600E-002 5.8278185214828943E-002 2.9139100316488600E-002 -4.7583936927483993E-002 0.0000000000000000 4.7583936927483993E-002 In SUPER-cell, number of atoms: 96 96 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps ['Np', 'N'] elements: ['Np', 'N'] counts: [96, 96] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = -19182.931800 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -457.613590 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 38313.987000 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -1523.306985 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 34981.107300 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 5117.252749 New scale = 1.025 ============================== Iteration 3 Current scale = 1.025 Pressure = -17385.000170 Step reduced to 0.005 New scale = 1.02 ============================== Iteration 4 Current scale = 1.02 Pressure = -6999.951440 New scale = 1.0150000000000001 ============================== Iteration 5 Current scale = 1.0150000000000001 Pressure = 10154.057170 Step reduced to 0.0025 New scale = 1.0175 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 20299.679950 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -1843.009680 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7268.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7243.5527840633877 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -9974.404613 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 616.424505 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6985.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6989.2073060407220 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -9797.263280 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 4698.680169 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6713.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6715.2108225561542 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 5977.477220 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -13711.386948 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -6477.603756 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = -1258.110390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 8640.081950 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -12107.529910 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = -8207.749390 New scale = 1.0225000000000006 ============================== Iteration 4 Current scale = 1.0225000000000006 Pressure = 2978.449230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = 748.683712 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -3348.864460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -5849.907915 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 7273.811570 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 3757.037760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -188.173120 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1996.33 K Uncertainty = 5762.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1996.3313258439998 5753.5408158278860 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 9528.723610 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -7591.397540 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -1857.134970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/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 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1993.63 K Uncertainty = 4974.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1993.6251389817699 4941.1482605786687 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 1 3 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -7761.953770 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 2401.135608 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1977.5692746205596 STD_LMP = 39.172221231853854 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 = 1977.5692746205596 STD_LMP = 39.172221231853854 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) 2200 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 8105.670940 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -13631.722820 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -601.920742 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -2894.185910 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1977.68 K Uncertainty = 39.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1977.8333450263876 39.169570694741012 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 1 3 4 2200 0 4 4 current fit 1 1977.8333450263876 39.169570694741012 possibilities: current fit 0 1977.8333450263876 39.169570694741012 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 -11.578419 0.129652 1005.652379 14.959033 -4261.975830 -0.00000074 down 2.990e-07 P1 (1) 1500/1 -11.514870 0.193537 1501.176320 15.052138 7503.173208 -0.00001721 down 5.330e-07 P1 (1) 1750/1 -11.465681 0.226775 1758.987645 15.315582 3133.626848 -0.00001757 down 6.620e-07 P1 (1) 1875/1 -11.438494 0.245084 1901.004195 15.634331 -11387.902026 -0.00002587 down 1.490e-06 P1 (1) 1875/2 -11.381064 0.246252 1910.064290 15.787869 -10256.917435 -0.00001857 down 1.770e-06 P1 (1) 1875/3 -11.425417 0.242929 1884.291015 15.575946 -5034.723555 -0.00002011 down 5.320e-07 P1 (1) 1875/4 -11.421526 0.244712 1898.119285 15.673946 -10479.733610 -0.00002237 down 1.590e-06 2000/1 -11.376569 0.263734 2045.658700 15.882944 -12675.407765 -0.00002393 down 3.250e-06 P1 (1) 2000/2 -11.346483 0.260881 2023.532155 15.832892 -3984.840635 -0.00001161 down 6.670e-06 P1 (1) 2000/3 -11.413846 0.259879 2015.761415 15.685695 -8597.728699 -0.00002232 down 3.160e-07 P1 (1) 2000/4 -11.322147 0.261006 2024.502775 15.967614 -5301.042782 -0.00001057 down 3.600e-06 P1 (1) 2200/1 -11.273857 0.287368 2228.980405 16.113387 -1196.029070 -0.00000888 down 7.810e-06 P1 (1) 2200/2 -11.229835 0.284262 2204.890775 16.448893 -11945.469890 -0.00000735 down 5.860e-06 P1 (1) 2200/3 -11.313164 0.289245 2243.537410 16.164256 -12841.231505 -0.00001913 down 5.110e-06 P1 (1) 2200/4 -11.277054 0.284481 2206.585035 16.271556 -11642.661920 -0.00001621 down 1.150e-05 P1 (1) 500/1 -11.688061 0.063996 496.386189 14.567070 1787.254369 0.00000006 up 4.270e-08 C2/m (12) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1977.57 K Uncertainty = 39.17 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 54 Total wall time = 2:08:40 Total seconds = 7720 Total GPU hours = 2.14 ====================================