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 -10.437641970000000
7.8316954100000000 8.1389394900000003 0.0000000000000000
7.8316984400000003 -8.1389394900000003 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.438 11.295 11.295 92.204 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 6.3843124266456469E-002 6.3843124266456469E-002
0.0000000000000000 6.1433077041138338E-002 -6.1433053273340740E-002
-9.5807080073661496E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = 355.870595
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 = 22204.693700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -46273.393900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13015.541780
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 22204.693700
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4300.273270
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 = 37313.268700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -34016.823800
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 2277.696549
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 = 134740.652000
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 76183.235400
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 19286.667283
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -16578.466280
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -350.199270
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/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 = 6626.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6633.4923315410815
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 68307.065600
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 14507.988170
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -17627.613870
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = 9740.433280
Step reduced to 0.0025
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -7653.631836
Step reduced to 0.00125
New scale = 1.0487500000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10784.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10808.340509225014
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 43728.459060
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -3229.285490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10442.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10419.966813242640
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 5833.844310
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -33918.003450
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -23286.372660
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 3150.546760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -285.234602
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 9005.882920
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -32674.949980
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -13957.963637
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 764.847870
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -9784.113440
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = 16498.990840
Step reduced to 0.0025
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = 1588.779696
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
2400 | 3 | 1 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2434.24 K
Uncertainty = 10054.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2434.2434619999999 10053.602239126501
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -600.427326
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 20599.356300
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -26282.418660
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -3792.151080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4845.023320
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 7086.510510
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -29868.468760
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = -15054.528810
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = 6426.389160
Step reduced to 0.0025
New scale = 1.0487500000000007
==============================
Iteration 5
Current scale = 1.0487500000000007
Pressure = -7119.754840
Step reduced to 0.00125
New scale = 1.0475000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 10359.963320
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -29818.310597
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -19140.761384
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = 1803.621610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 3629.594360
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2501.58 K
Uncertainty = 178.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.2600976833919 179.70826937804310
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2502.2600976833919 179.70826937804310
possibilities:
current fit
0 2502.2600976833919 179.70826937804310
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 15175.176500
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -26123.534620
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -2297.681910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
/projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 0 | 1 | 1
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2457.43 K
Uncertainty = 96.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2456.6122015233750 96.563662882293812
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2600 0 1 1
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -8620.016520
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = 11022.414120
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 1511.735480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -1980.171860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 5056.678480
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -33882.446630
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 3
Current scale = 1.0500000000000012
Pressure = -9773.444850
New scale = 1.0450000000000013
==============================
Iteration 4
Current scale = 1.0450000000000013
Pressure = 316.476722
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2428.15 K
Uncertainty = 58.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2428.3212700181507 58.049854216928225
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2600 0 4 4
2800 0 4 4
current fit
1 2428.3212700181507 58.049854216928225
possibilities:
current fit
0 2428.3212700181507 58.049854216928225
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 -8.657326 0.128173 995.277765 10.180779 1491.596718 0.00000007 up 2.530e-10
1500/1 -8.588215 0.191382 1486.101570 10.304040 -991.160586 0.00000077 up 3.040e-09
2000/1 -8.468429 0.260076 2019.511815 10.356452 31159.566500 -0.00003866 down 1.140e-07
2000/2 -8.476216 0.267406 2076.431390 10.304610 43726.244500 -0.00003140 down 7.830e-07
2000/3 -8.391046 0.262988 2042.127185 10.652739 -10593.756765 -0.00003395 down 1.260e-06
2000/4 -8.247325 0.260416 2022.158815 10.864292 3590.196350 -0.00001794 down 2.600e-06
2400/1 -8.163774 0.309711 2404.937280 11.038055 6372.254845 -0.00001310 down 2.680e-06
2400/2 -8.177723 0.310938 2414.462835 11.063000 -958.572522 -0.00001743 down 4.600e-06
2400/3 -8.166808 0.312103 2423.512640 11.137867 -4497.293270 -0.00001625 down 1.010e-06
2400/4 -8.174649 0.311759 2420.841265 11.018038 8049.295965 -0.00001595 down 1.570e-06
2600/1 -8.162077 0.338268 2626.680455 11.250518 -32894.871500 -0.00003157 down 4.460e-06
2600/2 -8.048768 0.338342 2627.256605 11.414205 -3139.391891 -0.00000562 down 6.290e-06
2600/3 -8.106707 0.344631 2676.094750 11.353289 -18618.400155 -0.00001897 down 7.690e-06
2600/4 -8.087513 0.340724 2645.756500 11.379205 -13317.141025 -0.00001259 down 3.140e-06
2800/1 -7.986040 0.360245 2797.340965 11.571602 -2131.973987 -0.00000502 down 1.340e-05
2800/2 -7.994968 0.357701 2777.584770 11.586630 -7773.769465 -0.00000607 down 7.470e-06
2800/3 -7.983419 0.364758 2832.377345 11.569844 -4101.420090 -0.00000394 down 7.820e-06
2800/4 -7.981294 0.360515 2799.434610 11.613149 -10002.812419 -0.00000398 down 1.180e-05
500/1 -8.721517 0.064503 500.873413 10.086277 433.645201 -0.00000009 down 6.780e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2428.09 K
Uncertainty = 58.07 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 75
Total wall time = 67:40:41
Total seconds = 243641
Total GPU hours = 67.68
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2428.0870573038333
STD_LMP = 58.0704204686096
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.17264765
PBE_energy_eV_per_atom = -9.08822569
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.14358259
PBE_energy_eV_per_atom = -9.06268786
DH_LMP_raw_PBE = 0.02906506 eV/atom
DH_LMP_PBE = -0.03189748 eV/atom
DH_PBE = -0.03542471 eV/atom
Cp_solid_PBE = 2.76555204e-04 eV/atom/K
Cp_liquid_PBE = 4.85476620e-04 eV/atom/K
Cp_avg_PBE = 3.81015912e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.02553783 eV/atom
MT_PBE = 2696.58540684 K
Hf1 B2 1.0 3.1326787700000001 -0.0000000000000000 0.0000000000000000 -1.5663398900000001 2.7129798300000001 -0.0000000000000000 0.0000000000000000 0.0000000000000000 3.4792139899999999 Hf B 1 2 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Hf 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.