======================================================================================================= 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: 0.0000000000000000 -18.379390716600000 0.0000000000000000 -14.352998733600000 0.0000000000000000 0.0000000000000000 -1.6062308746999996 0.0000000000000000 -13.075491356100001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.379 14.353 13.174 82.997 90.000 90.000 In UNIT-cell, number of atoms: 28 12 72 total: 112 Inverse Matrix is: -0.0000000000000000 -6.9671851754506589E-002 -0.0000000000000000 -5.4408767701794078E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 8.5586901736890986E-003 -7.6478961498718620E-002 In SUPER-cell, number of atoms: 56 24 144 total: 224 POSCAR_STRCT atoms = 224 Accepted radius = 11 with 224 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps ['La', 'V', 'O'] elements: ['La', 'V', 'O'] counts: [56, 24, 144] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5662.787263 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -8002.351161 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2581.850451 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 11600.336960 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -4200.162509 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 4900.002610 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 24008.324900 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 9827.857290 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -2113.005760 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/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 = 6626.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6607.3274819095668 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 18277.217900 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 8167.513400 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 186.885860 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10804.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10805.118839862764 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 8334.470980 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 209.067290 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10837.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10863.608834222747 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4832.722108 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3256.100712 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -4865.577692 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -2602.055200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -6194.694280 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 5350.651860 Step reduced to 0.0025 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -1268.771020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 681.550330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.13 K Uncertainty = 107.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2196.9051465833077 107.50879601107087 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2196.9051465833077 107.50879601107087 possibilities: current fit 0 2196.9051465833077 107.50879601107087 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 -8.053479 0.128633 997.372952 16.422397 -1299.565144 -0.00000049 down 5.420e-07 1500/1 -7.960988 0.193259 1498.458200 17.022412 -6412.390707 0.00000167 up 3.720e-08 2000/1 -7.852589 0.258984 2008.072455 17.643311 -8137.267782 -0.00000219 down 9.200e-07 2000/2 -7.861555 0.258034 2000.704215 17.456579 -3442.084447 -0.00000143 down 1.510e-07 2000/3 -7.847480 0.256688 1990.266355 17.485218 236.962765 0.00000021 up 2.570e-08 2000/4 -7.850400 0.258652 2005.496770 17.622240 -1675.635316 -0.00000182 down 1.090e-06 2400/1 -7.696709 0.310616 2408.402495 18.791962 8064.954505 0.00000668 up 2.530e-05 2400/2 -7.684363 0.307664 2385.516950 19.084125 7304.155644 0.00000629 up 5.070e-05 2400/3 -7.687163 0.308060 2388.589045 18.878853 8869.251281 0.00000478 up 3.250e-05 2400/4 -7.694723 0.306012 2372.710780 18.929627 8305.058965 0.00000562 up 4.860e-05 2800/1 -7.601101 0.357372 2770.937950 19.704316 10590.018057 0.00000377 up 4.230e-05 500/1 -8.127590 0.064449 499.715502 16.016960 -252.879672 0.00000003 up 2.690e-07 ====================================================================================================================================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2196.9051465833077 STD_LMP = 107.50879601107087 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.85646155 PBE_energy_eV_per_atom = -8.21789542 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.68701434 PBE_energy_eV_per_atom = -8.03982390 DH_LMP_raw_PBE = 0.16944721 eV/atom DH_LMP_PBE = 0.09646187 eV/atom DH_PBE = 0.10508618 eV/atom Cp_solid_PBE = 1.81630792e-04 eV/atom/K Cp_liquid_PBE = 1.83295898e-04 eV/atom/K Cp_avg_PBE = 1.82463345e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.17807152 eV/atom MT_PBE = 2393.32251179 K