======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -4.4641540000000006 6.3132679999999999 -7.7321419999999996 -8.9283099999999997 -6.3132679999999999 -2.0000000002795559E-006 -4.4641540000000006 6.3132679999999999 7.7321419999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.935 10.935 10.935 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.7334419616116304E-002 -7.4668858546119654E-002 -3.7334438930003343E-002 5.2798867612310431E-002 -5.2798848956530010E-002 5.2798853955331806E-002 -6.4665134189206552E-002 0.0000000000000000 6.4665134189206552E-002 In SUPER-cell, number of atoms: 32 64 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps ['Ce', 'O'] elements: ['Ce', 'O'] counts: [32, 64] 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 = -1949.436985 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 31996.528400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6715.889847 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 13067.054970 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 3508.028052 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 50401.723100 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 13208.816410 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -15158.471910 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -5284.891823 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = 19050.166400 Step reduced to 0.0025 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 35049.873000 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 8058.097160 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -14981.025830 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -1913.875764 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6613.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.1557805250677 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 33890.651300 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 14840.330690 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -8208.786250 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 1681.815323 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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 = 9737.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9749.8536262994148 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 26634.035600 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = 18346.312090 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = 5874.722250 New scale = 1.0800000000000005 ============================== Iteration 4 Current scale = 1.0800000000000005 Pressure = -2956.213350 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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 = 14293.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14258.811705459280 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: 1.0800000000000005 ============================== Iteration 1 Current scale = 1.0800000000000005 Pressure = -12797.172923 Step reduced to 0.005 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = -13889.596350 New scale = 1.0700000000000007 ============================== Iteration 3 Current scale = 1.0700000000000007 Pressure = -10619.975210 New scale = 1.0650000000000008 ============================== Iteration 4 Current scale = 1.0650000000000008 Pressure = 5368.306120 Step reduced to 0.0025 New scale = 1.0675000000000008 ============================== Iteration 5 Current scale = 1.0675000000000008 Pressure = -9582.242630 Step reduced to 0.00125 New scale = 1.0662500000000008 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/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 = 14381.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14397.590960501942 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 6855.279150 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -10565.030920 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -1143.968437 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 1569.728070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 5253.100120 New scale = 1.0650000000000006 ============================== Iteration 2 Current scale = 1.0650000000000006 Pressure = -11827.709380 Step reduced to 0.005 New scale = 1.0600000000000007 ============================== Iteration 3 Current scale = 1.0600000000000007 Pressure = -5033.868740 New scale = 1.0550000000000008 ============================== Iteration 4 Current scale = 1.0550000000000008 Pressure = 2387.063284 Converged! 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: 1.0662500000000008 ============================== Iteration 1 Current scale = 1.0662500000000008 Pressure = -1674.462675 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0662500000000008 ============================== Iteration 1 Current scale = 1.0662500000000008 Pressure = 1101.364240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0662500000000008 ============================== Iteration 1 Current scale = 1.0662500000000008 Pressure = 230.555012 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2998.31 K Uncertainty = 106.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.1749349934298 106.90662209324749 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.1749349934298 106.90662209324749 possibilities: current fit 0 2997.1749349934298 106.90662209324749 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 -8.598925 0.127707 993.159742 14.216063 -1.914304 -0.00000010 down 2.220e-08 1500/1 -8.518997 0.195101 1517.266895 14.606742 2867.880590 -0.00000253 down 6.940e-08 2000/1 -8.418368 0.260967 2029.496930 15.137963 2020.395966 -0.00000404 down 2.140e-09 2800/1 -8.142562 0.357749 2782.156945 16.758047 -1889.741282 0.00000765 up 9.460e-07 2800/2 -8.134604 0.356415 2771.783015 16.766452 -1840.699305 0.00000449 up 5.480e-07 2800/3 -8.138665 0.355657 2765.888170 16.756560 -3424.754243 0.00000445 up 9.340e-07 2800/4 -8.127451 0.356767 2774.518830 16.815832 3437.081581 0.00000512 up 1.030e-06 3200/1 -7.967554 0.402327 3128.836070 17.643867 22375.525150 0.00001871 up 2.950e-05 3200/2 -7.948344 0.406308 3159.794400 17.966279 25346.349965 0.00001805 up 6.530e-05 3200/3 -7.996744 0.413527 3215.936835 17.547198 21082.493239 0.00001153 up 1.910e-05 3200/4 -7.974148 0.405384 3152.606360 17.811744 14626.807439 0.00001152 up 6.240e-06 3600/1 -7.863278 0.461310 3587.534305 19.253266 21378.493800 0.00000794 up 1.130e-04 500/1 -8.674127 0.064438 501.124835 13.854516 1120.249492 -0.00000005 down 8.260e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.58 K Uncertainty = 106.46 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/260b2fbb-45d5-486f-a84a-365a7b079e96/CeO2/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 51 Total wall time = 9:13:22 Total seconds = 33202 Total GPU hours = 9.22 ====================================