Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/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 = 25705.344700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7791.261000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -7576.530930
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -140.626754
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 = 38324.109600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 20784.412600
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 6736.584164
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -3559.042480
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 = 14603.471700
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 4243.523102
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 22318.364360
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 12048.692753
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = 5267.633640
New scale = 1.0850000000000002
==============================
Iteration 4
Current scale = 1.0850000000000002
Pressure = -1121.855650
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/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 = 8277.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8297.9963531547419
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 = 25647.663900
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 9068.900950
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -4014.395820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3025.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3019.5387226884882
500 1 0 1
750 0 1 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -17681.920800
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -11421.065410
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -5170.755990
in ===
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 506.769791586
STD_LMP = 3019.538722688488
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 1412.214934
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 761.4142529780668
STD_LMP = 43.60157110535299
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.03620771
PBE_energy_eV_per_atom = -2.87531861
N_solid_PBE = 7
SEM_lammps_solid_PBE = 2.49445581e-03 eV/atom
SEM_PBE_solid = 2.28495558e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.94845044
PBE_energy_eV_per_atom = -2.78682195
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 5.26885291e-03 eV/atom
SEM_PBE_liquid = 5.74226664e-03 eV/atom
DH_LMP_raw_PBE = 0.08775728 eV/atom
DH_LMP_PBE = 0.05865467 eV/atom
DH_PBE = 0.05939406 eV/atom
STD_DH_LMP_PBE = 5.82950433e-03 eV/atom
STD_DH_PBE = 6.18018189e-03 eV/atom
COV_DH_PBE_LMP = 3.53327411e-05 (eV/atom)^2
Cp_solid_PBE = 1.62593812e-04 eV/atom/K
Cp_liquid_PBE = 2.90113333e-04 eV/atom/K
Cp_avg_PBE = 2.26353573e-04 eV/atom/K
DeltaT_PBE = 128.57 K
DH_raw_PBE = 0.08849666 eV/atom
MT_PBE = 771.01240409 K
STD_PBE = 46.89719010 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 761.4142529780668
STD_LMP = 43.60157110535299
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.03620771
R2SCAN_energy_eV_per_atom = -22.01149910
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 2.49445581e-03 eV/atom
SEM_R2SCAN_solid = 2.06616597e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -2.94845044
R2SCAN_energy_eV_per_atom = -21.91841068
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 5.26885291e-03 eV/atom
SEM_R2SCAN_liquid = 6.46710766e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.08775728 eV/atom
DH_LMP_R2SCAN = 0.05865467 eV/atom
DH_R2SCAN = 0.06398582 eV/atom
STD_DH_LMP_R2SCAN = 5.82950433e-03 eV/atom
STD_DH_R2SCAN = 6.78914746e-03 eV/atom
COV_DH_R2SCAN_LMP = 3.72107670e-05 (eV/atom)^2
Cp_solid_R2SCAN = 1.62593812e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.90113333e-04 eV/atom/K
Cp_avg_R2SCAN = 2.26353573e-04 eV/atom/K
DeltaT_R2SCAN = 128.57 K
DH_raw_R2SCAN = 0.09308842 eV/atom
MT_R2SCAN = 830.61942809 K
STD_R2SCAN = 56.24606449 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/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
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 3007.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 2996.7720408271480
500 1 0 1
625 1 0 1
750 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 956.101066
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -62.289142
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -2361.417427
Converged!
Now running full trajectory...
Completed!
==============================
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 = -4147.608155
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3435.061290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1360.491375
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquidliquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 749.25 K
Uncertainty = 1613.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 749.24790297499999 1620.4896543841644
500 1 0 1
625 4 0 4
750 2 2 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
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 = 1.03500000000Pressure = -1467.134614
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 815.99 K
Uncertainty = 2490.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 815.98819200000003 2488.3538830879297
500 1 0 1
625 4 0 4
750 2 2 4
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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
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 = -2580.067346
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 = 649.532362
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 = 3190.638691
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -2711.991670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -3361.205226
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 166.094134
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 1 | 3 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 772.06 K
Uncertainty = 55.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 772.09600534717242 55.043689615424647
500 1 0 1
625 4 0 4
750 2 2 4
875 1 3 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 772.09600534717242 55.043689615424647
possibilities:
current fit
1 772.29901296800915 55.341691141543329
possibilities:
500.00000000000000 2 0 2
1 773.60950197327782 53.274062805120629
625.00000000000000 8 0 8
1 782.48443858968915 45.116559920086232
625.00000000000000 6 2 8
1 732.85819994990368 94.975937642947727
750.00000000000000 4 4 8
1 764.82677954961446 48.523281108166216
750.00000000000000 5 3 8
1 789.35187460242673 47.387313848506096
875.00000000000000 2 6 8
1 772.22159119502919 51.200752527051947
875.00000000000000 2 6 8
1 772.29595746850794 51.516872594021550
1000.0000000000000 0 8 8
1 764.99675394403482 44.854256089934900
1000.0000000000000 1 7 8
1 780.82818654648884 65.149645691047610
1500.0000000000000 0 2 2
1 771.56100238552506 52.995850866634811
1500.0000000000000 0 2 2
1 771.51749438912327 53.208007822747163
2000.0000000000000 0 2 2
1 771.60455036007716 53.770973776438773
562.50000000000000 4 0 4
777.69685076226222 47.899293250412668
687.50000000000000 3 1 4
1 771.17422191414028 50.900700372573517
812.50000000000000 1 3 4
1 760.11049935962740 46.607676844054716
937.50000000000000 0 4 4
1 761.41208868195895 43.614746523329437
1250.0000000000000 0 4 4
1 769.30198466772435 48.432787510053885
1750.0000000000000 0 4 4
1 771.00117936144943 50.582338294594656
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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 937.50000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
937, 937, 4
Adaptive temp step = 100
937
Start running job (temp, id) 937 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 5160.511475
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -6746.206196
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -1234.997466
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -2665.281881
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -2296.152041
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 937 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 352.217476
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 1 | 3 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 761.46 K
Uncertainty = 43.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 761.53093032494678 43.597827101917538
500 1 0 1
625 4 0 4
750 2 2 4
875 1 3 4
937 0 4 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 761.53093032494678 43.597827101917538
possibilities:
current fit
1 761.40411948027452 43.590743391005624
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 -2.897880 0.127918 995.839691 23.263828 -3998.282124 0.00000299 up 3.170e-05 P1 (1)
1000/2 -2.902418 0.127109 989.544435 23.047347 -623.707418 0.00000489 up 2.240e-05 P1 (1)
1000/3 -2.904458 0.128442 999.923591 23.112759 -2946.973333 0.00000392 up 3.170e-05 P1 (1)
1000/4 -2.904933 0.128185 997.922594 23.119814 -3736.633701 0.00000185 up 2.550e-05 P1 (1)
1500/1 -2.801493 0.191880 1493.785170 25.063143 -4276.827881 0.00000803 up 9.520e-05 P1 (1)
2000/1 -2.732560 0.255893 1992.126685 26.430618 -241.711205 0.00000576 up 1.540e-04 P1 (1)
500/1 -3.069824 0.064581 502.762478 20.522476 -449.229530 -0.00000008 down 3.960e-07 P1 (1)
625/1 -3.050834 0.079573 619.475672 20.752551 -320.674683 0.00000011 up 2.160e-08 P1 (1)
625/2 -3.050379 0.079677 620.284182 20.749833 105.914534 -0.00000008 down 5.500e-08 P1 (1)
625/3 -3.050580 0.080540 627.001617 20.771699 -523.933705 -0.00000004 down 3.390e-07 P1 (1)
625/4 -3.050179 0.080363 625.626587 20.799692 -1155.921713 0.00000023 up 6.330e-08 P1 (1)
750/1 -2.974277 0.094344 734.466401 21.737451 5066.779305 0.00000412 up 7.330e-06 P1 (1)
750/2 -3.024287 0.096355 750.125034 21.117691 -627.650310 -0.00000288 down 3.150e-07 P1 (1)
750/3 -2.980114 0.095655 744.669973 21.849289 -1034.920619 0.00000123 up 5.410e-06 P1 (1)
750/4 -3.024199 0.097163 756.412574 21.101713 -134.989842 -0.00000575 down 1.910e-07 P1 (1)
875/1 -3.003202 0.113103 880.507180 21.367997 615.865637 -0.00000441 down 3.760e-07 P1 (1)
875/2 -2.930329 0.112368 874.785024 22.690124 -2574.188609 0.00000579 up 3.860e-05 P1 (1)
875/3 -2.952075 0.111877 870.964884 22.213865 -102.553736 0.00000339 up 7.960e-06 P1 (1)
875/4 -2.924629 0.110468 859.988960 22.736947 -584.173351 0.00000464 up 1.910e-05 P1 (1)
937/1 -2.915118 0.121741 947.756392 23.039682 -3843.681688 0.00000318 up 2.980e-05 P1 (1)
937/2 -2.919954 0.120518 938.232164 22.938133 -5482.632650 0.00000379 up 2.960e-05 P1 (1)
937/3 -2.914450 0.120149 935.361637 22.851303 330.770854 0.00000556 up 2.560e-05 P1 (1)
937/4 -2.917503 0.119244 928.313043 22.883390 -506.564964 0.00000459 up 3.390e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 1 | 3 | 4
937 | 0 | 4 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 761.41 K
Uncertainty = 43.60 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c0bbd5c6-b1c7-48ec-9b4b-f69518a5bc77/Ag6Sn2/Dir_lammps/cost_table.out
Collected 63 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 63
Total wall time = 2:16:45
Total seconds = 8205
Total GPU hours = 2.28
====================================
Ag6 Sn2 1.0 4.7745809899999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2154427700000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.0564252999999999 Ag Sn 6 2 direct 0.7500000000000000 0.3245419800000000 0.2500000000000000 Ag 0.2500000000000000 0.6754580200000000 0.7500000000000000 Ag 0.2500000000000000 0.1644966100000000 0.5013719000000000 Ag 0.7500000000000000 0.8355033900000000 0.4986281000000000 Ag 0.2500000000000000 0.1644966100000000 0.9986281000000000 Ag 0.7500000000000000 0.8355033900000000 0.0013719000000000 Ag 0.2500000000000000 0.6696149600000000 0.2500000000000000 Sn 0.7500000000000000 0.3303850400000000 0.7500000000000000 Sn
No output files have been received yet.