======================================================================================================= 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 12.112850600000000 4.7745809899999996 10.430885540000000 0.0000000000000000 -9.5491619799999992 5.2154427700000001 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.113 11.472 10.881 85.953 90.000 90.000 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: 0.0000000000000000 4.1888492502040485E-002 -8.3776985004080970E-002 -0.0000000000000000 7.6695309993786015E-002 3.8347654996893007E-002 8.2556949889235828E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 20 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps ['Ag', 'Sn'] elements: ['Ag', 'Sn'] counts: [60, 20] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 23840.883500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5218.038170 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -10738.629650 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -3123.422451 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 39660.074800 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 22940.932200 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 9096.284990 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = -2754.649530 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 21030.533010 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 11512.129910 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 4344.639573 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 16716.952641 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = 8549.633940 New scale = 1.0850000000000002 ============================== Iteration 3 Current scale = 1.0850000000000002 Pressure = 1381.990870 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/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 = 8254.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8265.8998658903238 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 24453.218200 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 9270.183170 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -2607.175101 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/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 = 8253.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8245.8915218487782 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 2336.047440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3294.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3306.2998138345647 500 1 0 1 750 1 0 1 875 0 1 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 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -6272.060136 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -561.861336 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 488.237329 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2048.998150 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 1233.965655 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 4640.434372 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 449.738292 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.70 K Uncertainty = 34.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 811.77743881087292 34.082156555289060 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 811.77743881087292 34.082156555289060 possibilities: current fit 0 811.77743881087292 34.082156555289060 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 -2.901320 0.126920 988.075054 23.306565 -2013.418226 0.00000490 up 4.800e-05 P1 (1) 1500/1 -2.807911 0.192061 1495.190290 25.242058 -3084.357929 0.00000546 up 6.050e-05 P1 (1) 2000/1 -2.738071 0.254980 1985.015850 26.573539 -795.872194 0.00000674 up 1.510e-04 P1 (1) 500/1 -3.079526 0.063961 497.936822 20.461722 -1694.171986 0.00000034 up 5.680e-09 P1 (1) 750/1 -3.001574 0.095848 746.175101 21.611504 -2628.558862 -0.00000131 down 1.190e-06 P1 (1) 750/2 -3.034142 0.095525 743.663132 20.921717 3102.709934 -0.00000146 down 1.880e-07 P1 (1) 750/3 -3.030401 0.097967 762.676148 20.970825 3527.067749 -0.00000509 down 2.760e-07 P1 (1) 750/4 -3.026408 0.096650 752.420660 21.152049 -1011.208548 -0.00000531 down 1.830e-07 P1 (1) 875/1 -2.936754 0.110731 862.040144 22.629199 -157.111168 0.00000473 up 1.880e-05 P1 (1) 875/2 -2.938431 0.112425 875.224352 22.636043 -809.830811 0.00000540 up 1.870e-05 P1 (1) 875/3 -2.944260 0.111998 871.901408 22.311712 4444.971683 0.00000562 up 2.210e-05 P1 (1) 875/4 -2.938694 0.111669 869.339679 22.715412 -3680.738047 0.00000531 up 1.760e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.86 K Uncertainty = 34.14 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/810076f0-e97f-4e5c-92e6-a9b085f706f8/Ag6Sn2/Dir_lammps/cost_table.out Collected 37 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 37 Total wall time = 6:36:13 Total seconds = 23773 Total GPU hours = 6.60 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 811.8566810980157 STD_LMP = 34.13639858736351 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.02340636 PBE_energy_eV_per_atom = -2.85761915 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.93261139 PBE_energy_eV_per_atom = -2.76434025 DH_LMP_raw_PBE = 0.09079497 eV/atom DH_LMP_PBE = 0.06418097 eV/atom DH_PBE = 0.06666490 eV/atom Cp_solid_PBE = 2.41472062e-04 eV/atom/K Cp_liquid_PBE = 1.84351903e-04 eV/atom/K Cp_avg_PBE = 2.12911983e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.09327890 eV/atom MT_PBE = 843.27716354 K