======================================================================================================= 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 0.0000000000000000 -10.569342870000000 0.0000000000000000 10.569345869999999 0.0000000000000000 10.568803800000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.569 10.569 10.569 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 3 total: 4 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002 0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000 -9.4613261420291125E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 27 81 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps ['Al', 'Ni'] elements: ['Al', 'Ni'] counts: [27, 81] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 20441.688300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21400.717800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -1467.903206 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 = 31032.694500 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -9645.765050 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 9512.881050 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 4 Current scale = 1.0125000000000002 Pressure = -65.387001 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 75816.515900 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 33452.967400 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = 2212.605109 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 27569.295239 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 262.809083 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/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 = 7235.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7242.9911307911725 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -15614.013740 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -3738.406261 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6971.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6975.4223046032266 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -1927.221674 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6996.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6984.9742893196171 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -5120.544190 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 11583.092630 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 2846.315622 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 8069.811260 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -20520.050280 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -2252.240128 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -7102.619870 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 6656.576661 Step reduced to 0.0025 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 1142.821370 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -4441.364110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -882.085750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -4360.658303 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/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 1750 | 4 | 0 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1811.95 K Uncertainty = 33.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1812.0209761411684 33.237190117308593 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 0 4 4 2000 0 1 1 current fit 1 1812.0209761411684 33.237190117308593 possibilities: current fit 0 1812.0209761411684 33.237190117308593 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 -5.560890 0.128326 997.393995 11.822657 -350.415481 -0.00000000 down 2.650e-08 1500/1 -5.471600 0.191501 1488.407490 11.927558 23320.969050 -0.00000551 down 2.730e-08 1750/1 -5.391967 0.225116 1749.671560 12.506513 -14469.984440 -0.00001796 down 1.060e-07 1750/2 -5.413742 0.225172 1750.111195 12.178711 15919.904575 -0.00000531 down 4.530e-08 1750/3 -5.405755 0.225654 1753.852815 12.333475 715.252053 -0.00001714 down 9.190e-10 1750/4 -5.415381 0.228104 1772.895360 12.255946 6532.117932 -0.00001283 down 1.110e-07 1875/1 -5.185323 0.241769 1879.108420 13.227163 -4570.665453 0.00000416 up 3.570e-05 1875/2 -5.204330 0.243502 1892.579255 13.053670 3222.779201 0.00000909 up 2.390e-05 1875/3 -5.181266 0.238912 1856.898380 13.213457 -657.671432 0.00000518 up 2.840e-05 1875/4 -5.237990 0.237607 1846.758300 12.916677 6745.556865 0.00000406 up 1.140e-05 2000/1 -5.157616 0.255363 1984.766550 13.341031 -3747.901756 0.00000844 up 4.040e-05 500/1 -5.636442 0.063754 495.519856 11.549312 289.729052 -0.00000007 down 7.790e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/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 1750 | 4 | 0 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1812.03 K Uncertainty = 33.34 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 39 Total wall time = 28:46:33 Total seconds = 103593 Total GPU hours = 28.78 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1812.0329642181405 STD_LMP = 33.33631544382791 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.40846169 PBE_energy_eV_per_atom = -5.20586913 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.19962975 PBE_energy_eV_per_atom = -5.00484017 DH_LMP_raw_PBE = 0.20883194 eV/atom DH_LMP_PBE = 0.17574387 eV/atom DH_PBE = 0.16794088 eV/atom Cp_solid_PBE = 1.88860193e-04 eV/atom/K Cp_liquid_PBE = 3.40549074e-04 eV/atom/K Cp_avg_PBE = 2.64704634e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.20102896 eV/atom MT_PBE = 1731.57918620 K