======================================================================================================= 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: -7.7992080000000001 0.0000000000000000 7.7798439999999998 1.9498020000000000 13.751889000000000 0.0000000000000000 -7.7992080000000001 0.0000000000000000 -7.7798439999999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.016 13.889 11.016 95.704 89.858 95.704 In UNIT-cell, number of atoms: 2 1 4 8 total: 15 Inverse Matrix is: -6.4109073639272096E-002 0.0000000000000000 -6.4109073639272096E-002 9.0896603368453600E-003 7.2717282694762880E-002 9.0896603368453600E-003 6.4268640862207516E-002 0.0000000000000000 -6.4268640862207516E-002 In SUPER-cell, number of atoms: 16 8 32 64 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps ['Ba', 'Y', 'Cu', 'O'] elements: ['Ba', 'Y', 'Cu', 'O'] counts: [16, 8, 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 = 10890.869450 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14641.693020 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -2296.511059 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 = 18174.460800 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -6807.501130 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 4379.978990 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 38825.291700 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 18409.001400 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -769.886706 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 30214.954430 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 20179.362200 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 19230.431600 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = 8560.690850 New scale = 1.0700000000000003 ============================== Iteration 5 Current scale = 1.0700000000000003 Pressure = -1438.485920 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7273.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7260.6957543815270 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = -10370.343970 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 2 Current scale = 1.0650000000000004 Pressure = -16026.440872 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -9866.481970 New scale = 1.0550000000000006 ============================== Iteration 4 Current scale = 1.0550000000000006 Pressure = -12192.432075 New scale = 1.0500000000000007 ============================== Iteration 5 Current scale = 1.0500000000000007 Pressure = -322.326951 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7278.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7275.6294698652200 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -11071.131126 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -9051.939629 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -4249.211717 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/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 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7010.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7019.3835965288736 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 204.231826 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -2563.225361 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = -1429.673715 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -4582.437883 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -6016.560630 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = 5899.017360 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -1258.498116 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -987.121650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1641.13 K Uncertainty = 114.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1640.9805137070607 115.65839450362071 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -315.872018 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6501.708821 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -6529.008480 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 226.199570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 1095.722210 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1650.87 K Uncertainty = 38.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1651.0202462763345 38.174419927431678 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 0 4 4 2000 0 1 1 current fit 1 1651.0202462763345 38.174419927431678 possibilities: current fit 0 1651.0202462763345 38.174419927431678 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 -5.942757 0.127905 993.654909 14.701343 -933.648975 -0.00000004 down 2.580e-08 1500/1 -5.807239 0.192985 1499.244435 15.620538 -3229.272144 -0.00000358 down 2.760e-07 1500/2 -5.825660 0.194883 1513.986020 15.444249 -1856.203425 -0.00000295 down 6.740e-09 1500/3 -5.819809 0.192577 1496.076955 15.419327 -2460.522426 -0.00000459 down 2.450e-07 1500/4 -5.751398 0.190761 1481.965705 16.151877 -939.728231 -0.00000075 down 3.960e-07 1625/1 -5.725473 0.206611 1605.099890 16.166561 -818.840131 0.00000234 up 6.520e-07 1625/2 -5.780624 0.209552 1627.950900 15.837488 -3274.974328 -0.00000531 down 5.370e-08 1625/3 -5.686963 0.204963 1592.300850 16.567288 7500.895176 0.00000540 up 5.170e-06 1625/4 -5.769256 0.210436 1634.819255 15.856926 -3253.644329 -0.00000201 down 1.250e-07 1750/1 -5.643584 0.224544 1744.419680 17.033927 16370.682435 0.00000664 up 1.950e-05 1750/2 -5.660620 0.217602 1690.484975 16.597518 18573.022600 0.00001007 up 1.470e-05 1750/3 -5.643747 0.223846 1738.994025 17.275884 12901.870610 0.00000680 up 4.020e-06 1750/4 -5.629373 0.221865 1723.603505 17.315694 14293.120045 0.00001134 up 2.030e-05 2000/1 -5.553732 0.258094 2005.053840 18.949663 8632.619990 0.00000465 up 3.120e-05 500/1 -6.017120 0.063303 491.778572 14.327320 -1230.044281 0.00000040 up 4.150e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1651.23 K Uncertainty = 38.73 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8951b946-9930-40e3-9e79-ac1a0fdfab34/Ba2YCu4O8/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 50 Total wall time = 12:15:03 Total seconds = 44103 Total GPU hours = 12.25 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1651.2307573053056 STD_LMP = 38.7268681313137 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.78313750 PBE_energy_eV_per_atom = -5.71060957 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.64896192 PBE_energy_eV_per_atom = -5.58147915 DH_LMP_raw_PBE = 0.13417558 eV/atom DH_LMP_PBE = 0.08083135 eV/atom DH_PBE = 0.07578619 eV/atom Cp_solid_PBE = 2.34443300e-04 eV/atom/K Cp_liquid_PBE = 3.87906131e-04 eV/atom/K Cp_avg_PBE = 3.11174716e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.12913043 eV/atom MT_PBE = 1548.16776576 K