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:
-1.3512411599999998 7.0212667500000006 -9.5547266600000000
2.0200000001580065E-006 9.3616890000000001 5.7328388800000010
10.809941400000000 0.0000000000000000 -0.95547142999999979
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.934 10.978 10.852 92.635 92.424 85.203
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-6.3252859166133633E-003 4.7439644374600229E-003 9.1716778754961203E-002
4.3822922386370318E-002 7.3951139816837250E-002 5.4778453376857850E-003
-7.1562548025989381E-002 5.3671911019492036E-002 -8.9453185032486726E-003
In SUPER-cell, number of atoms: 78 total: 78
POSCAR_STRCT atoms = 78
Accepted radius = 11 with 78 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps
['Ta']
elements: ['Ta']
counts: [78]
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 = -6638.576070
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 15867.001660
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4437.209589
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 24049.500300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -23702.893700
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -618.451005
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 29016.959000
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -16563.557430
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 5549.296441
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = -5626.842541
Step reduced to 0.00125
New scale = 1.00875
==============================
Iteration 5
Current scale = 1.00875
Pressure = -74.474950
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 30031.391100
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -13997.439042
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 6374.226880
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = -4049.165640
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 6614.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.2381524917346
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 37390.721200
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -4727.252610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 9726.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.8780044277410
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 14850.822070
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -19001.469146
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -2259.971280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 14275.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14277.348087932865
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -410.980070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 13770.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13780.757110178105
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 5.109045
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -4947.560272
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -4528.177828
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 16203.977090
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = -15553.743615
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = -737.921671
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -5051.778090
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 12111.443990
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 2565.273620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 3688.804790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 2977.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 3002.1938206007922
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 8610.578630
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -27021.982340
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -9304.267980
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 8627.282020
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 466.539530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 839.333520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -8598.333772
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 10510.801270
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 577.997583
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 /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/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 = 3299.41 K
Uncertainty = 167.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.0623786795454 165.58727242919221
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 3298.0623786795454 165.58727242919221
possibilities:
current fit
0 3298.0623786795454 165.58727242919221
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 5551.357560
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = -26540.993110
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = -8140.921543
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = 5361.329620
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = -1857.484638
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -2554.908293
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 8146.970130
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -20748.286810
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -5671.897556
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 8347.493050
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = 1086.898670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = -4262.804910
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -5906.677820
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 11888.448960
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = 3246.367700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 10102.944010
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -24986.898660
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -8864.598001
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 9553.308900
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = 1074.243162
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 6648.798020
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -28107.699143
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -11524.393120
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 6184.158125
Step reduced to 0.0025
New scale = 1.0337500000000006
==============================
Iteration 5
Current scale = 1.0337500000000006
Pressure = -2956.252970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -11194.081480
Step reduced to 0.005
New scale = 1.0287500000000007
==============================
Iteration 2
Current scale = 1.0287500000000007
Pressure = 4477.792886
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
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 | 5 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3146.06 K
Uncertainty = 76.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3145.5679228329604 77.115250631687729
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 5 8
3400 0 4 4
3600 0 4 4
current fit
1 3145.5679228329604 77.115250631687729
possibilities:
current fit
0 3145.5679228329604 77.115250631687729
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 -11.731020 0.128024 996.825318 18.733181 -637.946519 0.00000042 up 4.670e-08
1500/1 -11.660711 0.191173 1488.516740 19.017037 -4277.840197 0.00000114 up 1.790e-07
2000/1 -11.592157 0.255956 1992.936145 19.220789 -1043.190328 0.00000135 up 4.710e-08
2800/1 -11.472889 0.359782 2801.349440 19.424681 14724.641125 -0.00000897 down 2.030e-07
2800/2 -11.465558 0.359216 2796.947105 19.382994 20814.414650 -0.00001506 down 2.270e-07
2800/3 -11.480050 0.361534 2814.995520 19.334389 21508.932000 -0.00000858 down 1.750e-07
2800/4 -11.461263 0.361028 2811.053635 19.592749 4251.871778 -0.00002888 down 1.540e-07
3200/1 -11.371174 0.411930 3207.390975 19.762528 12742.512382 -0.00001563 down 2.990e-08
3200/2 -11.322913 0.414472 3227.185820 20.304638 -19889.063850 -0.00003151 down 1.280e-09
3200/3 -11.049508 0.408605 3181.498655 20.861045 459.678048 0.00001860 up 4.530e-05
3200/4 -11.378437 0.412668 3213.132705 19.809567 8245.068280 -0.00002002 down 4.570e-08
3200/5 -11.130523 0.409692 3189.962270 20.545889 4385.498038 0.00001299 up 1.750e-05
3200/6 -11.063849 0.412725 3213.576090 20.929525 -6683.615828 0.00000972 up 4.320e-05
3200/7 -11.095399 0.404068 3146.175045 20.537092 13174.882105 0.00001725 up 2.660e-05
3200/8 -11.071140 0.412431 3211.293790 20.850018 -3305.978741 0.00001128 up 2.280e-05
3400/1 -11.012693 0.431352 3358.616865 21.001551 722.981281 0.00001933 up 5.380e-05
3400/2 -11.023924 0.428226 3334.270385 21.065096 -5945.808827 0.00001065 up 5.220e-05
3400/3 -11.024728 0.438235 3412.206875 20.983855 -1868.613509 0.00001172 up 4.480e-05
3400/4 -11.022969 0.434261 3381.267350 21.048623 -3089.881930 0.00000770 up 6.120e-05
3600/1 -10.966466 0.456603 3555.222870 21.396720 -12481.484147 0.00001166 up 3.990e-05
3600/2 -10.981298 0.459439 3577.309235 21.124114 517.905066 0.00001965 up 4.650e-05
3600/3 -10.965369 0.470420 3662.806235 21.347375 -9318.674568 0.00000985 up 5.080e-05
3600/4 -10.975045 0.457182 3559.734455 21.309136 -10476.397744 0.00001147 up 5.250e-05
500/1 -11.796250 0.064467 501.956136 18.481927 1344.720446 -0.00000012 down 9.790e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
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 | 5 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3145.78 K
Uncertainty = 76.91 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/86fdb0d6-6d9f-4e9d-811c-688bae69caec/Ta/Dir_lammps/cost_table.out
Collected 91 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 91
Total wall time = 10:03:10
Total seconds = 36190
Total GPU hours = 10.05
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3145.780066764887
STD_LMP = 76.91483439199355
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.35252906
PBE_energy_eV_per_atom = -11.41963886
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.09087885
PBE_energy_eV_per_atom = -11.16350363
DH_LMP_raw_PBE = 0.26165021 eV/atom
DH_LMP_PBE = 0.26165021 eV/atom
DH_PBE = 0.25613523 eV/atom
Cp_solid_PBE = 1.58126679e-04 eV/atom/K
Cp_liquid_PBE = 2.83457933e-04 eV/atom/K
Cp_avg_PBE = 2.20792306e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.25613523 eV/atom
MT_PBE = 3079.47427006 K
Ta1 1.0 2.7024853499999999 0.0000000000000000 -0.9554724600000000 -1.3512421699999999 2.3404222500000000 -0.9554724600000000 0.0000000000000000 0.0000000000000000 2.8664184100000001 Ta 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Ta
No output files have been received yet.