======================================================================================================= 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: 5.5257063799999999 0.0000000000000000 -12.761071910000002 11.972363829999999 -5.2096852599999997 4.7854038599999997 -4.6047552999999999 -13.024213150000000 -1.5951366399999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.906 13.906 13.906 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6295138205680607E-002 6.1870879722993107E-002 -2.4748351889197238E-002 -1.0937245035658046E-003 -2.5155866840379799E-002 -6.6717723467167811E-002 -6.6977193850315739E-002 2.6790877540126292E-002 -1.0716351016050518E-002 In SUPER-cell, number of atoms: 117 117 total: 234 POSCAR_STRCT atoms = 234 Accepted radius = 14 with 234 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 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 = -6504.497040 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 25962.649700 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9772.085750 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6504.482300 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1626.605016 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 28590.204200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -35746.550600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -4224.696398 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 25470.267700 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -36404.554900 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5875.587000 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 25526.221500 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 10044.518900 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 32764.208400 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -21566.896930 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 4837.947090 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/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 = 6620.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.9164368462516 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 170641.399000 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 117877.011500 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = 79793.154400 New scale = 1.0437500000000002 ============================== Iteration 4 Current scale = 1.0437500000000002 Pressure = 34310.130400 New scale = 1.0537500000000002 ============================== Iteration 5 Current scale = 1.0537500000000002 Pressure = 8779.988980 New scale = 1.0637500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/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 = 9752.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9718.9718691161070 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: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = 28723.209570 New scale = 1.0737500000000002 ============================== Iteration 2 Current scale = 1.0737500000000002 Pressure = -528.243990 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/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 = 14313.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14273.945799714447 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: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = -6023.841009 Step reduced to 0.005 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = 8236.947470 Step reduced to 0.0025 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = -575.331220 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3213.901140723979 STD_LMP = 51.496382803421454 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.23754274 PBE_energy_eV_per_atom = -11.66696045 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.85825389e-02 eV/atom SEM_PBE_solid = 2.80716749e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.21547493 PBE_energy_eV_per_atom = -11.64614057 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 4.91711453e-02 eV/atom SEM_PBE_liquid = 4.73582418e-02 eV/atom DH_LMP_raw_PBE = 0.02206781 eV/atom DH_LMP_PBE = 0.02206781 eV/atom DH_PBE = 0.02081988 eV/atom STD_DH_LMP_PBE = 5.68749774e-02 eV/atom STD_DH_PBE = 5.50529018e-02 eV/atom COV_DH_PBE_LMP = 3.12916033e-03 (eV/atom)^2 DH_raw_PBE = 0.02081988 eV/atom MT_PBE = 3032.15628096 K STD_PBE = 350.02775329 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3213.901140723979 STD_LMP = 51.496382803421454 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.23754274 R2SCAN_energy_eV_per_atom = -29.83158772 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.85825389e-02 eV/atom SEM_R2SCAN_solid = 2.92206737e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.21547493 R2SCAN_energy_eV_per_atom = -29.81010882 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 4.91711453e-02 eV/atom SEM_R2SCAN_liquid = 4.87775807e-02 eV/atom DH_LMP_raw_R2SCAN = 0.02206781 eV/atom DH_LMP_R2SCAN = 0.02206781 eV/atom DH_R2SCAN = 0.02147890 eV/atom STD_DH_LMP_R2SCAN = 5.68749774e-02 eV/atom STD_DH_R2SCAN = 5.68603566e-02 eV/atom COV_DH_R2SCAN_LMP = 3.23185730e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.02147890 eV/atom MT_R2SCAN = 3128.13431570 K STD_R2SCAN = 368.88619870 K === DFT corrections end === Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/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 = 14370.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14412.979082386206 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: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = -30831.890946 Step reduced to 0.005 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = -8752.872307 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = 5189.502190 Step reduced to 0.0025 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = -10505.050270 Step reduced to 0.00125 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = -3921.891709 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = 7489.483860 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -25580.336120 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -13952.780060 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -7000.883890 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = 2934.001737 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = 14490.121110 New scale = 1.0600000000000007 ============================== Iteration 2 Current scale = 1.0600000000000007 Pressure = -8786.977490 Step reduced to 0.005 New scale = 1.0550000000000008 ============================== Iteration 3 Current scale = 1.0550000000000008 Pressure = 5523.924230 Step reduced to 0.0025 New scale = 1.0575000000000008 ============================== Iteration 4 Current scale = 1.0575000000000008 Pressure = -5782.253993 Step reduced to 0.00125 New scale = 1.0562500000000008 ============================== Iteration 5 Current scale = 1.0562500000000008 Pressure = -7938.970490 New scale = 1.0550000000000008 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: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = -1191.067940 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.24 K Uncertainty = 9878.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.2414277833891 9906.6089611365878 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 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 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 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 4705.454270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 2571.798840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 1047.200010 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 2 | 2 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3200.27 K Uncertainty = 12622.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3200.2671888000004 12633.983808205063 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 1 1 ==nd next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0737500000000002 ============================== Iteration 1 Current scale = 1.0737500000000002 Pressure = 264.391722 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0737500000000002 ============================== Iteration 1 Current scale = 1.0737500000000002 Pressure = -3987.321600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0737500000000002 ============================== Iteration 1 Current scale = 1.0737500000000002 Pressure = -11629.344380 Step reduced to 0.005 New scale = 1.0687500000000003 ============================== Iteration 2 Current scale = 1.0687500000000003 Pressure = 5643.277870 Step reduced to 0.0025 New scale = 1.0712500000000003 ============================== Iteration 3 Current scale = 1.0712500000000003 Pressure = 6224.817940 New scale = 1.0737500000000002 ============================== Iteration 4 Current scale = 1.0737500000000002 Pressure = -8336.724400 Step reduced to 0.00125 New scale = 1.0725000000000002 ============================== Iteration 5 Current scale = 1.0725000000000002 Pressure = -2131.060380 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 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 | 2 | 2 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3209.21 K Uncertainty = 150.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3208.7698781978165 149.86598485051377 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 2 2 4 3600 0 4 4 current fit 1 3208.7698781978165 149.86598485051377 possibilities: current fit 0 3208.7698781978165 149.86598485051377 possibilities: === 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3400.0000000000000 K next job: 8 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3400, 3400, 4 Adaptive temp step = 100 3400 Start running job (temp, id) 3400 1000 ... Using closest available scale or default: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 14961.298810 New scale = 1.0712500000000003 ============================== Iteration 2 Current scale = 1.0712500000000003 Pressure = 3293.290270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1100 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = -2216.787670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1200 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = -8580.560190 Step reduced to 0.005 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = -91.347970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3400 1300 ... Using scale from current temperature folder: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -849.048328 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 8 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1400 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 10154.182230 New scale = 1.0712500000000003 ============================== Iteration 2 Current scale = 1.0712500000000003 Pressure = -17267.010230 Step reduced to 0.005 New scale = 1.0662500000000004 ============================== Iteration 3 Current scale = 1.0662500000000004 Pressure = -15528.561270 New scale = 1.0612500000000005 ============================== Iteration 4 Current scale = 1.0612500000000005 Pressure = 5347.853240 Step reduced to 0.0025 New scale = 1.0637500000000004 ============================== Iteration 5 Current scale = 1.0637500000000004 Pressure = -9800.574790 Step reduced to 0.00125 New scale = 1.0625000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1500 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 457.644640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1600 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 7521.353592 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -29895.206730 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -7482.402555 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = 6122.648140 Step reduced to 0.0025 New scale = 1.0650000000000006 ============================== Iteration 5 Current scale = 1.0650000000000006 Pressure = -6712.660390 Step reduced to 0.00125 New scale = 1.0637500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1700 ... Using scale from current temperature folder: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = -1669.321137 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 5 | 3 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3213.93 K Uncertainty = 51.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3213.7385001480257 51.349260073191211 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 5 3 8 3400 0 4 4 3600 0 4 4 current fit 1 3213.7385001480257 51.349260073191211 possibilities: current fit 0 3213.7385001480257 51.349260073191211 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 -10.767959 0.129398 1003.210042 12.034463 -1712.301059 0.00000020 up 1.370e-08 P-1 (2) 1500/1 -10.701759 0.193069 1496.844515 12.204797 -4047.709781 0.00000063 up 3.800e-09 P1 (1) 2000/1 -10.620145 0.257121 1993.434800 12.360650 2671.809073 -0.00000033 down 5.990e-08 P1 (1) 2800/1 -10.366305 0.367650 2850.357980 13.368767 -13079.416885 -0.00002894 down 2.090e-06 P1 (1) 2800/2 -10.373660 0.363539 2818.486230 13.209463 -13780.097347 -0.00002757 down 1.750e-06 P1 (1) 2800/3 -10.422184 0.368307 2855.450755 13.038498 -24016.397203 -0.00003306 down 4.480e-07 P1 (1) 2800/4 -10.439483 0.366955 2844.968710 12.887541 -6598.136590 -0.00003631 down 1.820e-07 P1 (1) 3200/1 -10.133541 0.413579 3206.433970 14.346686 -24414.581350 -0.00000684 down 5.690e-06 P1 (1) 3200/2 -10.268655 0.416708 3230.696580 13.680751 -38420.381200 -0.00002897 down 3.030e-06 P1 (1) 3200/3 -10.229261 0.416502 3229.097515 13.834360 -19862.326425 -0.00001856 down 2.360e-07 P1 (1) 3200/4 -10.255603 0.419737 3254.183775 13.697375 -39399.917650 -0.00002498 down 1.240e-06 P1 (1) 3200/5 -10.189571 0.416835 3231.679710 14.037682 -29781.963050 -0.00001479 down 5.180e-06 P1 (1) 3200/6 -10.135995 0.414826 3216.109510 14.369719 -25633.351950 -0.00001366 down 2.810e-06 P1 (1) 3200/7 -10.181429 0.412049 3194.573985 14.079774 -25787.407200 -0.00001504 down 7.980e-07 P1 (1) 3200/8 -10.265955 0.421143 3265.081865 13.713793 -41174.771700 -0.00002606 down 7.330e-07 P1 (1) 3400/1 -10.115787 0.436583 3384.789095 14.269146 -11044.575888 -0.00001430 down 6.280e-06 P1 (1) 3400/2 -10.107263 0.436915 3387.357405 14.329754 -16207.304160 -0.00001401 down 3.970e-06 P1 (1) 3400/3 -10.098467 0.441267 3421.100690 14.266472 -3431.729439 -0.00000548 down 3.720e-06 P1 (1) 3400/4 -10.112419 0.439467 3407.147790 14.343931 -26077.831950 -0.00000845 down 6.340e-06 P1 (1) 3600/1 -9.992978 0.464432 3600.693105 14.773452 -2667.358113 -0.00000144 down 1.030e-05 P1 (1) 3600/2 -9.963533 0.463286 3591.814270 14.997876 691.473812 0.00000274 up 1.810e-05 P1 (1) 3600/3 -9.961080 0.462667 3587.008850 14.961691 965.136099 0.00000233 up 1.030e-05 P1 (1) 3600/4 -9.952340 0.466842 3619.377845 15.024914 796.727920 0.00000485 up 1.960e-05 P1 (1) 500/1 -10.830611 0.064946 503.516848 11.865913 628.032768 -0.00000012 down 1.400e-09 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 11 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 | 5 | 3 | 8 3400 | 0 | 4 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3213.90 K Uncertainty = 51.50 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/cost_table.out Collected 93 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 93 Total wall time = 10:15:00 Total seconds = 36900 Total GPU hours = 10.25 ====================================