======================================================================================================= 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: 5.1087629999999997 -7.2248849999999996 -5.8990919999999996 7.6631470000000004 7.2248849999999996 -4.4243189999999997 6.8116849999999989 -2.4082949999999999 8.8486379999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.635 11.424 11.424 91.910 90.000 83.834 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.8633301724767789E-002 5.6662175862992756E-002 5.4086622414674893E-002 -7.1026450022407817E-002 6.1920482386979961E-002 -1.6390725488115227E-002 -4.9070888233396996E-002 -2.6765939036398356E-002 6.6914847590995891E-002 In SUPER-cell, number of atoms: 76 total: 76 POSCAR_STRCT atoms = 76 Accepted radius = 11 with 76 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps ['Au'] elements: ['Au'] counts: [76] 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 = 10859.893720 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -16304.224900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3218.252064 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 = 47538.242300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 21854.646510 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 1868.749991 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 34379.754800 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 16523.355600 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 1810.622110 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 23365.122293 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 7190.294340 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = -472.881770 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8270.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8271.5019523672963 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 20880.010020 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -3902.004634 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8261.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8231.6570312332260 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 17194.236300 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -4527.853010 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 896.41 K Uncertainty = 7555.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 896.40593000000001 7554.4335403568821 500 1 0 1 750 1 0 1 875 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1716.687829 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -7499.890291 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 2418.029673 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -1428.285713 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1268.622528 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1199.326200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -3690.032388 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1130.26 K Uncertainty = 432.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1128.5820268307393 427.76988562192383 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1250.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 26125.935150 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 5550.107270 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -8000.535590 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -1950.012440 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 992.94 K Uncertainty = 74.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 993.03838443994550 75.910667977526359 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -13060.747515 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -3773.415202 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 981.23 K Uncertainty = 47.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 980.97282072460177 46.838272991366381 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 290.099550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -2932.845160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -4091.140160 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 974.82 K Uncertainty = 32.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 974.73325416368846 32.932431018821745 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 974.73325416368846 32.932431018821745 possibilities: current fit 0 974.73325416368846 32.932431018821745 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 -3.029008 0.127118 989.943231 20.874172 399.950655 0.00000438 up 2.870e-05 1000/2 -3.022966 0.125815 979.796376 21.110299 -4726.153154 0.00000687 up 2.530e-05 1000/3 -3.106558 0.129581 1009.120750 19.689815 1019.410574 -0.00000671 down 2.760e-07 1000/4 -3.049151 0.126886 988.132048 20.441597 4080.243690 0.00000546 up 1.340e-05 1125/1 -2.998894 0.145492 1133.030235 21.434296 -3133.905819 0.00000183 up 3.440e-05 1125/2 -3.004322 0.143368 1116.487845 21.237216 -1289.268076 0.00000203 up 3.630e-05 1125/3 -3.003100 0.144806 1127.684553 21.320612 -3686.946185 0.00000302 up 3.090e-05 1125/4 -2.997549 0.143554 1117.939005 21.403795 -5084.457891 0.00000259 up 3.260e-05 1250/1 -2.971202 0.160313 1248.447410 21.812435 -7041.751955 0.00000400 up 3.890e-05 1500/1 -2.917897 0.191006 1487.473555 22.653726 -8424.906200 0.00000696 up 4.850e-05 2000/1 -2.841986 0.255401 1988.950975 23.725026 -5008.169982 0.00000709 up 6.790e-05 500/1 -3.198732 0.063961 498.103322 18.738884 1433.762436 0.00000019 up 1.560e-09 750/1 -3.156275 0.095975 747.413904 19.247056 -4749.664850 0.00000201 up 1.480e-07 875/1 -3.137242 0.113628 884.888020 19.369102 606.251209 -0.00000550 down 1.310e-07 875/2 -3.144844 0.113148 881.144419 19.139058 10192.087495 -0.00000921 down 2.880e-08 875/3 -3.141252 0.111783 870.520594 19.317224 848.015060 -0.00000038 down 3.260e-08 875/4 -3.142880 0.111206 866.028066 19.194876 6555.649996 -0.00000474 down 1.770e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 974.53 K Uncertainty = 32.97 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 49 Total wall time = 6:22:37 Total seconds = 22957 Total GPU hours = 6.38 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 974.5334539072469 STD_LMP = 32.97466686418229 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.13667976 PBE_energy_eV_per_atom = -3.07652308 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.02802425 PBE_energy_eV_per_atom = -2.97229701 DH_LMP_raw_PBE = 0.10865551 eV/atom DH_LMP_PBE = 0.09078657 eV/atom DH_PBE = 0.08635713 eV/atom Cp_solid_PBE = 1.64906368e-04 eV/atom/K Cp_liquid_PBE = 1.92472401e-04 eV/atom/K Cp_avg_PBE = 1.78689385e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.10422607 eV/atom MT_PBE = 926.98635559 K