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:
-6.4713784600000004 6.7252540800000000 6.4063393699999995
-9.0599298700000013 -2.2417513299999996 -6.4063373599999993
-2.5885514100000000 -8.9670054799999992 6.4063454000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.320 11.320 11.320 88.877 91.124 88.877
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002
5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002
5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002
In SUPER-cell, number of atoms: 91 total: 91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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 = -22293.339600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 9415.715970
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -6550.262510
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 1402.433346
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 22352.386270
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -50318.129400
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -15349.823190
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 22352.386240
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 3322.544400
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 24521.826200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -45738.865600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -12549.307530
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 24521.823700
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 5498.683353
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 21154.576990
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -44882.544400
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -12919.733860
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 21154.647280
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 3755.957830
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 = 6619.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.1762933343080
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: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 94185.950700
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 32233.724260
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -23457.697276
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 3961.333410
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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 = 9741.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9716.8798332280858
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 23557.206100
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -19776.448280
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -5086.895410
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = 23538.877100
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 5
Current scale = 1.0237500000000004
Pressure = 9569.433660
New scale = 1.0262500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12744.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12743.992098428662
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 45289.789000
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 1252.539370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17721.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17745.782008286827
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -8217.641411
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 9951.461420
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -787.319354
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
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 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17695.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17704.830836018475
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 15489.561840
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -35220.837310
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -13479.863840
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 15359.441900
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = -647.702210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 4156.164610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -178.689320
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -8450.324402
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = 18963.087200
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = 2822.577380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 14501.543060
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -29125.679583
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -10699.012550
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 16775.870480
Step reduced to 0.0025
New scale = 1.0337500000000006
==============================
Iteration 5
Current scale = 1.0337500000000006
Pressure = 1742.741983
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -4993.792059
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3657.82 K
Uncertainty = 301.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3657.5629568294453 296.26454838863361
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -15552.354428
Step reduced to 0.005
New scale = 1.0237500000000006
==============================
Iteration 2
Current scale = 1.0237500000000006
Pressure = 12604.785060
Step reduced to 0.0025
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = -1298.324410
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3668.51 K
Uncertainty = 182.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3669.5182639587129 182.17787472567932
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 3 1 4
4000 0 4 4
4400 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
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = -14705.138800
Step reduced to 0.005
New scale = 1.0212500000000007
==============================
Iteration 2
Current scale = 1.0212500000000007
Pressure = 5828.298690
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 3
Current scale = 1.0237500000000006
Pressure = -4643.051910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = 2985.842110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = 5253.736550
New scale = 1.0337500000000006
==============================
Iteration 2
Current scale = 1.0337500000000006
Pressure = -41379.571300
Step reduced to 0.005
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = -21583.413466
New scale = 1.0237500000000008
==============================
Iteration 4
Current scale = 1.0237500000000008
Pressure = 5151.092670
Step reduced to 0.0025
New scale = 1.0262500000000008
==============================
Iteration 5
Current scale = 1.0262500000000008
Pressure = -9430.619382
Step reduced to 0.00125
New scale = 1.0250000000000008
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.77 K
Uncertainty = 113.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.9736704597826 113.39954240339839
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
current fit
1 3679.9736704597826 113.39954240339839
possibilities:
current fit
0 3679.9736704597826 113.39954240339839
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 -12.819610 0.127915 995.061729 16.455123 344.474886 -0.00000056 down 9.060e-09
1500/1 -12.745486 0.193460 1504.943555 16.639281 -5968.045268 0.00000051 up 3.300e-10
2000/1 -12.674083 0.262861 2044.815765 16.807145 -7539.138840 -0.00000033 down 2.030e-08
2800/1 -12.549477 0.359830 2799.149250 16.827091 31153.825650 -0.00001032 down 6.270e-08
3200/1 -12.469221 0.412230 3206.766635 16.958287 37765.515100 -0.00001667 down 1.210e-07
3200/2 -12.467878 0.414390 3223.572290 17.030942 24711.691300 -0.00001034 down 2.300e-08
3200/3 -12.464301 0.414157 3221.756300 17.032173 27098.011700 -0.00001774 down 2.230e-09
3200/4 -12.462619 0.410254 3191.396165 16.969327 37066.959150 -0.00001817 down 8.910e-08
3600/1 -12.352947 0.467324 3635.353805 17.317648 18566.033850 -0.00001885 down 2.040e-08
3600/2 -12.024954 0.464512 3613.479075 18.195317 -1200.379404 0.00000249 up 7.470e-06
3600/3 -12.221146 0.468920 3647.768250 17.972771 -34257.400200 -0.00003931 down 3.720e-07
3600/4 -12.306413 0.469805 3654.650520 17.566164 -4868.675183 -0.00004460 down 1.490e-07
4000/1 -11.776552 0.510761 3973.252165 19.037934 -12454.884980 0.00001589 up 4.750e-05
4000/2 -11.735468 0.511576 3979.588245 19.243818 -18716.047570 0.00002287 up 7.710e-05
4000/3 -11.789102 0.511827 3981.541860 19.077950 -18052.564470 0.00001313 up 3.640e-05
4000/4 -11.775025 0.514239 4000.306270 19.137808 -21942.706200 0.00001389 up 5.720e-05
4400/1 -11.663773 0.561513 4368.057715 19.534877 -19485.973165 0.00001932 up 5.130e-05
500/1 -12.887128 0.062530 486.424323 16.312754 -48.563260 0.00000021 up 2.790e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 4 | 0 | 4
3600 | 3 | 1 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3679.87 K
Uncertainty = 113.25 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1b2e8eb6-eb3a-47e9-a071-08fdded756af/W/Dir_lammps/cost_table.out
Collected 79 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 79
Total wall time = 10:40:45
Total seconds = 38445
Total GPU hours = 10.68
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.873571434517
STD_LMP = 113.25463989927087
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -12.40645487
PBE_energy_eV_per_atom = -12.48459348
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.81214088
PBE_energy_eV_per_atom = -11.95457121
DH_LMP_raw_PBE = 0.59431399 eV/atom
DH_LMP_PBE = 0.45392235 eV/atom
DH_PBE = 0.38963063 eV/atom
Cp_solid_PBE = 1.70614838e-04 eV/atom/K
Cp_liquid_PBE = 4.30339286e-04 eV/atom/K
Cp_avg_PBE = 2.55922257e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.53002227 eV/atom
MT_PBE = 3158.67122682 K
W1 1.0 2.5885513900000001 0.0000000000000000 -0.9151922000000000 -1.2942756900000001 2.2417513699999998 -0.9151922000000000 -0.0000000000000000 -0.0000000100000000 2.7455745899999999 W 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 W
No output files have been received yet.