======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.902833057547561 -9.0000000000000003E-016 13.902833057547561 9.0000000000000003E-016 13.902833057547561 0.0000000000000000 9.0000000000000003E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.903 13.903 13.903 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: 4.6562457500635005E-018 -0.0000000000000000 7.1927785931164639E-002 4.6562457500635013E-018 7.1927785931164639E-002 4.6562457500635005E-018 -7.1927785931164639E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 108 108 total: 216 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [108, 108] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -5600.051910 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24346.280900 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 8894.853850 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5600.056880 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1541.209503 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 23596.918300 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -36969.158300 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -7418.824730 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 23596.929200 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 7363.440850 New scale = 1.00375 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 18818.628700 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -40301.274200 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -10774.938230 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 18820.412300 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 4220.403760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 37543.750900 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -28674.531400 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = 2496.153750 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 = 6621.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.6649266612940 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 53645.432000 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -2399.314054 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 = 9728.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.8952757199040 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 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 58260.959500 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 14634.634300 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = -17602.055350 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = 3005.930160 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12781.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12761.847665011926 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 77356.420200 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = 44143.630450 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = 9727.166420 New scale = 1.0662500000000004 ============================== Iteration 4 Current scale = 1.0662500000000004 Pressure = -30926.644900 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 5 Current scale = 1.0612500000000005 Pressure = -26947.197700 New scale = 1.0562500000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15748.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15672.774749423637 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 70787.959100 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = 38382.046800 New scale = 1.0762500000000006 ============================== Iteration 3 Current scale = 1.0762500000000006 Pressure = 3415.500900 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4400 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20835.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20821.390971222787 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 34367.131500 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = 5796.538277 New scale = 1.0762500000000006 ============================== Iteration 3 Current scale = 1.0762500000000006 Pressure = -14614.125510 Step reduced to 0.005 New scale = 1.0712500000000007 ============================== Iteration 4 Current scale = 1.0712500000000007 Pressure = 12141.633670 Step reduced to 0.0025 New scale = 1.0737500000000006 ============================== Iteration 5 Current scale = 1.0737500000000006 Pressure = -5522.842090 Step reduced to 0.00125 New scale = 1.0725000000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 1 | 0 | 1 4400 | 1 | 0 | 1 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4567.15 K Uncertainty = 20699.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4567.1547643079994 20787.774484162481 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 1 0 1 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 11890.165470 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = -25421.905119 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -5279.808300 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 2847.194290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = 1992.205680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = 7932.891550 New scale = 1.0662500000000008 ============================== Iteration 2 Current scale = 1.0662500000000008 Pressure = -21261.858381 Step reduced to 0.005 New scale = 1.061250000000001 ============================== Iteration 3 Current scale = 1.061250000000001 Pressure = 12459.777100 Step reduced to 0.0025 New scale = 1.0637500000000009 ============================== Iteration 4 Current scale = 1.0637500000000009 Pressure = 1268.423420 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 2044.534590 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [108, 108] 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 /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 3 | 1 | 4 4800 | 0 | 1 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4410.79 K Uncertainty = 20211.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4410.7940712000000 20207.725748315508 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 3 1 4 4800 0 1 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0637500000000009 ============================== Iteration 1 Current scale = 1.0637500000000009 Pressure = -55712.505400 Step reduced to 0.005 New scale = 1.058750000000001 ============================== Iteration 2 Current scale = 1.058750000000001 Pressure = -29109.397100 New scale = 1.053750000000001 ============================== Iteration 3 Current scale = 1.053750000000001 Pressure = -22034.129990 New scale = 1.0487500000000012 ============================== Iteration 4 Current scale = 1.0487500000000012 Pressure = -24122.975410 New scale = 1.0437500000000013 ============================== Iteration 5 Current scale = 1.0437500000000013 Pressure = 1827.841480 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = 2415.145020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0725000000000007 ============================== Iteration 1 Current scale = 1.0725000000000007 Pressure = -9084.527980 Step reduced to 0.005 New scale = 1.0675000000000008 ============================== Iteration 2 Current scale = 1.0675000000000008 Pressure = 8530.944440 Step reduced to 0.0025 New scale = 1.0700000000000007 ============================== Iteration 3 Current scale = 1.0700000000000007 Pressure = 4583.867130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = -11193.178310 Step reduced to 0.005 New scale = 1.0650000000000008 ============================== Iteration 2 Current scale = 1.0650000000000008 Pressure = 6502.515690 Step reduced to 0.0025 New scale = 1.0675000000000008 ============================== Iteration 3 Current scale = 1.0675000000000008 Pressure = 14438.316700 New scale = 1.0700000000000007 ============================== Iteration 4 Current scale = 1.0700000000000007 Pressure = 11362.575540 New scale = 1.0725000000000007 ============================== Iteration 5 Current scale = 1.0725000000000007 Pressure = -1075.076260 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 1 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4467.16 K Uncertainty = 179.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4467.9627726676454 176.46920639193212 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 3 1 4 4800 0 4 4 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0437500000000013 ============================== Iteration 1 Current scale = 1.0437500000000013 Pressure = 7528.489500 New scale = 1.0537500000000013 ============================== Iteration 2 Current scale = 1.0537500000000013 Pressure = -17695.413154 Step reduced to 0.005 New scale = 1.0487500000000014 ============================== Iteration 3 Current scale = 1.0487500000000014 Pressure = -13192.351090 New scale = 1.0437500000000015 ============================== Iteration 4 Current scale = 1.0437500000000015 Pressure = 6295.084680 Step reduced to 0.0025 New scale = 1.0462500000000015 ============================== Iteration 5 Current scale = 1.0462500000000015 Pressure = -4317.343470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0462500000000015 ============================== Iteration 1 Current scale = 1.0462500000000015 Pressure = 8928.601140 New scale = 1.0562500000000015 ============================== Iteration 2 Current scale = 1.0562500000000015 Pressure = -19243.770670 Step reduced to 0.005 New scale = 1.0512500000000016 ============================== Iteration 3 Current scale = 1.0512500000000016 Pressure = -12593.517055 New scale = 1.0462500000000017 ============================== Iteration 4 Current scale = 1.0462500000000017 Pressure = 12809.566300 Step reduced to 0.0025 New scale = 1.0487500000000016 ============================== Iteration 5 Current scale = 1.0487500000000016 Pressure = -5925.144505 Step reduced to 0.00125 New scale = 1.0475000000000017 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0475000000000017 ============================== Iteration 1 Current scale = 1.0475000000000017 Pressure = -5595.925925 Step reduced to 0.005 New scale = 1.0425000000000018 ============================== Iteration 2 Current scale = 1.0425000000000018 Pressure = 17408.042700 Step reduced to 0.0025 New scale = 1.0450000000000017 ============================== Iteration 3 Current scale = 1.0450000000000017 Pressure = 24202.302900 New scale = 1.0475000000000017 ============================== Iteration 4 Current scale = 1.0475000000000017 Pressure = -1338.750010 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4480.07 K Uncertainty = 112.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4480.2510714487471 111.66839666461732 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 4800 0 4 4 5200 0 1 1 current fit 1 4480.2510714487471 111.66839666461732 possibilities: current fit 0 4480.2510714487471 111.66839666461732 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 -10.402199 0.127322 987.287784 12.854906 -353.523494 0.00000115 up 1.480e-09 1500/1 -10.327326 0.195745 1517.859510 13.003312 1484.703290 -0.00000077 down 5.440e-09 2000/1 -10.250447 0.258439 2004.006325 13.178552 330.511657 0.00000013 up 1.310e-08 2800/1 -10.114924 0.361188 2800.756055 13.479451 2744.102778 -0.00000382 down 2.280e-09 3600/1 -9.945155 0.464571 3602.416925 13.909104 173.645212 -0.00001140 down 4.260e-08 4000/1 -9.757724 0.520381 4035.183475 14.421790 -2223.753350 -0.00000204 down 2.660e-07 4000/2 -9.778160 0.521261 4042.006840 14.426776 -10326.550989 -0.00001455 down 1.560e-07 4000/3 -9.790662 0.519406 4027.622900 14.401996 -9484.559930 -0.00001677 down 5.950e-08 4000/4 -9.784999 0.521727 4045.618120 14.413105 -9284.434034 -0.00001499 down 5.890e-09 4400/1 -9.469923 0.563629 4370.541395 15.129598 6307.486775 0.00000917 up 3.300e-07 4400/2 -9.450887 0.572444 4438.896610 15.254826 -2397.654808 0.00000193 up 5.630e-08 4400/3 -9.427895 0.552029 4280.588075 15.069324 20006.157278 0.00001870 up 1.300e-06 4400/4 -9.031305 0.567571 4401.106745 15.978212 22335.691932 0.00004751 up 6.910e-05 4800/1 -8.908416 0.623902 4837.917845 16.728511 11321.805576 0.00001126 up 9.420e-05 4800/2 -8.894041 0.609873 4729.127525 16.809413 6620.112385 0.00001274 up 8.930e-05 4800/3 -8.910046 0.620588 4812.220245 16.735789 11511.770767 0.00001431 up 8.820e-05 4800/4 -8.893273 0.621040 4815.721560 16.797996 11281.436552 0.00001113 up 8.930e-05 500/1 -10.469912 0.064245 498.173449 12.697276 172.366320 0.00000006 up 2.030e-10 5200/1 -8.821587 0.674896 5233.337085 17.146360 11715.962330 0.00001261 up 1.410e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4480.01 K Uncertainty = 112.40 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/cost_table.out Collected 93 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 93 Total wall time = 35:36:06 Total seconds = 128166 Total GPU hours = 35.60 ==================================== /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [108, 108] 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 /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 3 | 1 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4479.67 K Uncertainty = 112.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4480.4240969967213 112.24289249526809 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 3 1 4 4800 0 4 4 5200 0 1 1 current fit 1 4480.4240969967213 112.24289249526809 possibilities: current fit 0 4480.4240969967213 112.24289249526809 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 8 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 4600, 4600, 4 Adaptive temp step = 100 4600 Start running job (temp, id) 4600 1000 ... Using closest available scale or default: 1.0637500000000009 ============================== Iteration 1 Current scale = 1.0637500000000009 Pressure = -5041.769703 Step reduced to 0.005 New scale = 1.058750000000001 ============================== Iteration 2 Current scale = 1.058750000000001 Pressure = 18393.260400 Step reduced to 0.0025 New scale = 1.061250000000001 ============================== Iteration 3 Current scale = 1.061250000000001 Pressure = 13338.571250 New scale = 1.0637500000000009 ============================== Iteration 4 Current scale = 1.0637500000000009 Pressure = 12798.476300 New scale = 1.0662500000000008 ============================== Iteration 5 Current scale = 1.0662500000000008 Pressure = -4860.736650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1100 ... Using scale from current temperature folder: 1.0662500000000008 ============================== Iteration 1 Current scale = 1.0662500000000008 Pressure = -9551.709774 Step reduced to 0.005 New scale = 1.061250000000001 ============================== Iteration 2 Current scale = 1.061250000000001 Pressure = 3619.828670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1200 ... Using scale from current temperature folder: 1.061250000000001 ============================== Iteration 1 Current scale = 1.061250000000001 Pressure = 4137.500702 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4600 1300 ... Using scale from current temperature folder: 1.061250000000001 ============================== Iteration 1 Current scale = 1.061250000000001 Pressure = 17404.781500 New scale = 1.071250000000001 ============================== Iteration 2 Current scale = 1.071250000000001 Pressure = -11880.774720 Step reduced to 0.005 New scale = 1.066250000000001 ============================== Iteration 3 Current scale = 1.066250000000001 Pressure = -20608.234070 New scale = 1.0612500000000011 ============================== Iteration 4 Current scale = 1.0612500000000011 Pressure = 8924.560760 Step reduced to 0.0025 New scale = 1.063750000000001 ============================== Iteration 5 Current scale = 1.063750000000001 Pressure = 18645.276500 New scale = 1.066250000000001 Now running full trajectory... Completed! ============================== 4400, 4400, 8 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1400 ... Using scale from current temperature folder: 1.0637500000000009 ============================== Iteration 1 Current scale = 1.0637500000000009 Pressure = -7801.616006 Step reduced to 0.005 New scale = 1.058750000000001 ============================== Iteration 2 Current scale = 1.058750000000001 Pressure = -13642.362670 New scale = 1.053750000000001 ============================== Iteration 3 Current scale = 1.053750000000001 Pressure = 19042.667100 Step reduced to 0.0025 New scale = 1.056250000000001 ============================== Iteration 4 Current scale = 1.056250000000001 Pressure = 3291.741910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1500 ... Using scale from current temperature folder: 1.056250000000001 ============================== Iteration 1 Current scale = 1.056250000000001 Pressure = 23039.800300 New scale = 1.066250000000001 ============================== Iteration 2 Current scale = 1.066250000000001 Pressure = 235.945210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1600 ... Using scale from current temperature folder: 1.066250000000001 ============================== Iteration 1 Current scale = 1.066250000000001 Pressure = 2350.841821 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1700 ... Using scale from current temperature folder: 1.066250000000001 ============================== Iteration 1 Current scale = 1.066250000000001 Pressure = -14983.688310 Step reduced to 0.005 New scale = 1.0612500000000011 ============================== Iteration 2 Current scale = 1.0612500000000011 Pressure = 5694.005420 Step reduced to 0.0025 New scale = 1.063750000000001 ============================== Iteration 3 Current scale = 1.063750000000001 Pressure = 5440.283060 New scale = 1.066250000000001 ============================== Iteration 4 Current scale = 1.066250000000001 Pressure = -12626.417468 Step reduced to 0.00125 New scale = 1.065000000000001 ============================== Iteration 5 Current scale = 1.065000000000001 Pressure = -9338.647860 New scale = 1.063750000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/217db53b-0801-42e4-a3a7-075468a3b80d/Hf4C4/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 13 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 4 | 4 | 8 4600 | 0 | 4 | 4 4800 | 0 | 4 | 4 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4382.61 K Uncertainty = 61.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4382.7993545360696 61.048046791019935 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 4 4 8 4600 0 4 4 4800 0 4 4 5200 0 1 1 current fit 1 4382.7993545360696 61.048046791019935 possibilities: current fit 0 4382.7993545360696 61.048046791019935 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4600.0000000000000 K next job: 16 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 4600, 4600, 4 Adaptive temp step = 100 4600 4400, 4400, 16 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1800 ... Using scale from current temperature folder: 1.063750000000001 ============================== Iteration 1 Current scale = 1.063750000000001 Pressure = -9046.193342 Step reduced to 0.005 New scale = 1.0587500000000012 ============================== Iteration 2 Current scale = 1.0587500000000012 Pressure = 9940.375660 Step reduced to 0.0025 New scale = 1.0612500000000011 ============================== Iteration 3 Current scale = 1.0612500000000011 Pressure = 14959.529870 New scale = 1.063750000000001 ============================== Iteration 4 Current scale = 1.063750000000001 Pressure = -13535.230500 Step reduced to 0.00125 New scale = 1.062500000000001 ============================== Iteration 5 Current scale = 1.062500000000001 Pressure = -3086.640470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1900 ... Using scale from current temperature folder: 1.062500000000001 ============================== Iteration 1 Current scale = 1.062500000000001 Pressure = 3068.864300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2000 ... Using scale from current temperature folder: 1.062500000000001 ============================== Iteration 1 Current scale = 1.062500000000001 Pressure = 6040.789610 New scale = 1.0725000000000011 ============================== Iteration 2 Current scale = 1.0725000000000011 Pressure = -14618.584020 Step reduced to 0.005 New scale = 1.0675000000000012 ============================== Iteration 3 Current scale = 1.0675000000000012 Pressure = -19306.453610 New scale = 1.0625000000000013 ============================== Iteration 4 Current scale = 1.0625000000000013 Pressure = -8386.655655 New scale = 1.0575000000000014 ============================== Iteration 5 Current scale = 1.0575000000000014 Pressure = 2980.282180 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2100 ... Using scale from current temperature folder: 1.0575000000000014 ============================== Iteration 1 Current scale = 1.0575000000000014 Pressure = 12312.047130 New scale = 1.0675000000000014 ============================== Iteration 2 Current scale = 1.0675000000000014 Pressure = -21409.267558 Step reduced to 0.005 New scale = 1.0625000000000016 ============================== Iteration 3 Current scale = 1.0625000000000016 Pressure = -8039.313407 New scale = 1.0575000000000017 ============================== Iteration 4 Current scale = 1.0575000000000017 Pressure = 14992.163900 Step reduced to 0.0025 New scale = 1.0600000000000016 ============================== Iteration 5 Current scale = 1.0600000000000016 Pressure = 23110.282800 New scale = 1.0625000000000016 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 2200 ... Using scale from current temperature folder: 1.0625000000000016 ============================== Iteration 1 Current scale = 1.0625000000000016 Pressure = 8882.181690 New scale = 1.0725000000000016 ============================== Iteration 2 Current scale = 1.0725000000000016 === PBE correction === N rows with PBE energy = 8 MT_LMP = 4382.79935453607 STD_LMP = 61.048046791019935 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.64213538 PBE_energy_eV_per_atom = -11.09473153 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.03021829 PBE_energy_eV_per_atom = -10.53056318 DH_LMP_raw_PBE = 0.61191710 eV/atom DH_LMP_PBE = 0.55768114 eV/atom DH_PBE = 0.50993239 eV/atom Cp_solid_PBE = 2.28181837e-04 eV/atom/K Cp_liquid_PBE = 2.46382813e-04 eV/atom/K Cp_avg_PBE = 2.37282325e-04 eV/atom/K DeltaT_PBE = 228.57 K DH_raw_PBE = 0.56416835 eV/atom MT_PBE = 4007.54337604 K