Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| — | — | — |
=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-9.1020730738999998 -11.377591342500001 2.2755182684999999
0.0000000000000000 4.5510365369999999 13.653109611000000
-9.1020730738999998 11.377591342500001 -2.2755182684999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.747 14.392 14.747 84.400 103.774 95.600
In UNIT-cell, number of atoms: 8 8 8 total: 24
Inverse Matrix is:
-5.4932540745441759E-002 0.0000000000000000 -5.4932540745441759E-002
-4.1199405558628673E-002 1.3733135186209559E-002 4.1199405558628673E-002
1.3733135186209559E-002 6.8665675931047790E-002 -1.3733135186209559E-002
In SUPER-cell, number of atoms: 64 64 64 total: 192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps
['Hf', 'Ta', 'C']
elements: ['Hf', 'Ta', 'C']
counts: [64, 64, 64]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 = -4792.045799
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 9638.574630
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -34507.624300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13623.001100
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9731.532600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -2207.437010
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 23028.808180
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -22337.765220
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -612.603519
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 34365.060100
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -2543.616281
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6628.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6641.8302714883494
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 36989.486370
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -3921.412034
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9695.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.8625763821674
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 23131.844900
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -6499.228730
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 8999.003660
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -6697.318313
Step reduced to 0.00125
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 1119.155970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14310.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14288.591641507244
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 19291.932870
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -17893.090980
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -2765.037290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13772.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13784.644208878901
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -2434.338814
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3299.628754370477
STD_LMP = 89.52868424038938
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 3299.628754370477
STD_LMP = 89.52868424038938
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -3846.126319
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -456.144992
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 2143.814625
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 9630.368620
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -13922.741430
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -7636.180240
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 8802.227120
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = -1776.003703
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 1990.337742
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/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
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================
Tm = 3218.64 K
Uncertainty = 2988.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 2992.5797544904181
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 1776.964600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1252.389810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -916.744130
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.72 K
Uncertainty = 165.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.5355401231791 167.06701353801003
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 4 4
current fit
1 3298.5355401231791 167.06701353801003
possibilities:
current fit
0 3298.5355401231791 167.06701353801003
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 2181.053180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 2946.172111
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -139.918120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 10348.567345
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -22826.201710
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -5297.836740
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 6197.480130
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 2760.907300
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 6080.238210
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -30076.471630
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -16035.529800
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -6661.988350
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = 11462.802660
Step reduced to 0.0025
New scale = 1.0300000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 5637.378374
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -27685.674350
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -5985.105340
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = 5887.240950
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 5
Current scale = 1.0325000000000009
Pressure = -54.648087
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 59.823490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = -7605.747394
Step reduced to 0.005
New scale = 1.027500000000001
==============================
Iteration 2
Current scale = 1.027500000000001
Pressure = 14401.989620
Step reduced to 0.0025
New scale = 1.030000000000001
==============================
Iteration 3
Current scale = 1.030000000000001
Pressure = 10046.171341
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = -3218.157690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.93 K
Uncertainty = 89.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3299.3526537350785 89.421643858137955
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 6 2 8
3400 1 3 4
3600 0 4 4
current fit
1 3299.3526537350785 89.421643858137955
possibilities:
current fit
1 3298.7870137932209 89.143790355153257
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 -10.749766 0.128633 997.748416 15.479807 -1068.467777 0.00000023 up 2.400e-09 P1 (1)
1500/1 -10.685120 0.192511 1493.217130 15.649889 -2222.686727 0.00000028 up 2.750e-07 P1 (1)
2000/1 -10.600232 0.258810 2007.470570 15.712326 13806.580370 -0.00001082 down 2.200e-07 P1 (1)
2800/1 -10.437025 0.367615 2851.420445 16.273267 -5991.832345 -0.00003290 down 5.430e-07 P1 (1)
2800/2 -10.460453 0.365653 2836.203485 16.086168 10711.012640 -0.00002601 down 1.310e-07 P1 (1)
2800/3 -10.432297 0.368983 2862.029870 16.150522 7465.358240 -0.00001932 down 1.770e-06 P1 (1)
2800/4 -10.453656 0.365179 2832.522465 16.237350 -2559.831870 -0.00003278 down 1.360e-06 P1 (1)
3200/1 -10.340632 0.416076 3227.310280 16.388964 4972.550765 -0.00002405 down 2.010e-06 P1 (1)
3200/2 -10.295446 0.417025 3234.671875 16.551099 -1537.097207 -0.00002467 down 4.510e-06 P1 (1)
3200/3 -10.357888 0.417547 3238.719945 16.385046 1144.510612 -0.00002466 down 6.990e-07 P1 (1)
3200/4 -10.337014 0.422458 3276.806855 16.490332 -4089.388756 -0.00003069 down 1.180e-06 P1 (1)
3200/5 -10.371625 0.421283 3267.698460 16.525813 -12507.854638 -0.00003705 down 1.950e-06 P1 (1)
3200/6 -10.235765 0.416837 3233.213790 16.633041 -1610.841699 -0.00001472 down 6.970e-06 P1 (1)
3200/7 -10.315505 0.417074 3235.046390 16.429968 5874.690395 -0.00001702 down 9.730e-07 P1 (1)
3200/8 -10.259124 0.416870 3233.469430 16.470008 10795.269060 -0.00001047 down 2.680e-06 P1 (1)
3400/1 -10.263180 0.440814 3419.190510 16.668411 -6363.848368 -0.00001879 down 3.150e-06 P1 (1)
3400/2 -10.258442 0.444850 3450.494055 16.685911 -5369.376848 -0.00002267 down 1.920e-06 P1 (1)
3400/3 -10.097158 0.435790 3380.223885 16.931846 -1000.875281 -0.00000183 down 4.700e-06 P1 (1)
3400/4 -10.091524 0.439269 3407.207025 16.997668 -4250.667461 -0.00000949 down 1.630e-05 P1 (1)
3600/1 -10.059841 0.461772 3581.754335 17.046335 -3255.150378 0.00000156 up 1.690e-05 P1 (1)
3600/2 -10.107884 0.466829 3620.972990 16.986302 -1595.677507 -0.00000761 down 1.990e-05 P1 (1)
3600/3 -10.092400 0.468553 3634.349310 17.021024 -3409.342554 -0.00001140 down 1.470e-05 P1 (1)
3600/4 -10.134916 0.466412 3617.744800 16.905003 -3180.079806 -0.00001464 down 1.170e-05 P1 (1)
500/1 -10.812406 0.063966 496.151591 15.298429 2765.388100 0.00000002 up 4.040e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3299.63 K
Uncertainty = 89.53 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6e83efc7-3618-46d1-a8ca-faf28ac94d18/Hf8Ta8C8/Dir_lammps/cost_table.out
Collected 81 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 81
Total wall time = 3:15:56
Total seconds = 11756
Total GPU hours = 3.27
====================================
HfTaC | ATAT ROCKSALT_B1 precomputed SQS (a=0.5,0.5_b=0.5,0.5) 1.0 9.1020730739 4.5510365370 4.5510365370 -9.1020730739 4.5510365370 4.5510365370 -0.0000000000 -2.2755182685 2.2755182685 Hf Ta C 8 8 8 Cartesian -2.2755182685 6.8265548054 9.1020730739 -0.0000000000 4.5510365370 9.1020730739 -0.0000000000 6.8265548054 11.3775913424 -6.8265548054 4.5510365370 6.8265548054 4.5510365370 2.2755182685 6.8265548054 4.5510365370 4.5510365370 9.1020730739 -2.2755182685 4.5510365370 6.8265548054 2.2755182685 2.2755182685 4.5510365370 2.2755182685 4.5510365370 6.8265548054 2.2755182685 6.8265548054 9.1020730739 -4.5510365370 2.2755182685 6.8265548054 -4.5510365370 4.5510365370 9.1020730739 6.8265548054 4.5510365370 6.8265548054 -2.2755182685 2.2755182685 4.5510365370 -0.0000000000 -0.0000000000 4.5510365370 -0.0000000000 2.2755182685 6.8265548054 -2.2755182685 2.2755182685 6.8265548054 -2.2755182685 4.5510365370 9.1020730739 0.0000000000 2.2755182685 4.5510365370 2.2755182685 2.2755182685 6.8265548054 2.2755182685 4.5510365370 9.1020730739 4.5510365370 2.2755182685 4.5510365370 4.5510365370 4.5510365370 6.8265548054 -0.0000000000 -0.0000000000 2.2755182685
No output files have been received yet.