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 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps
['C', 'N', 'Hf']
elements: ['C', 'N', 'Hf']
counts: [16, 16, 32]
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 = -19187.512400
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 10618.427720
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -4631.262225
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 = 18315.076790
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -41219.898000
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -12240.664630
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 18315.124550
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 2787.452549
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 26123.828400
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -32358.337700
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = -3881.401930
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 21487.660580
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -31107.820300
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -2008.247838
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/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 = 6626.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.4491305879283
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 51921.613800
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 13961.719820
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -52669.252700
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -23973.670380
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -585.019619
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/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 = 9749.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.3134775852941
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 48228.573300
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 11711.059568
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -48842.754500
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -28560.036210
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 27021.700100
Step reduced to 0.0025
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/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 = 12727.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12706.654221712613
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 88940.483700
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 8093.763930
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -31105.083220
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = 5279.924170
Step reduced to 0.0025
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -5493.246810
Step reduced to 0.00125
New scale = 1.0487500000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15675.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15731.549456417035
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 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 74819.861700
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -2849.729907
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20795.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20822.185159098604
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 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 21787.691150
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = 11102.128710
New scale = 1.0687500000000005
==============================
Iteration 3
Current scale = 1.0687500000000005
Pressure = 566.693450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 0 | 1 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4567.15 K
Uncertainty = 20719.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4567.1547643079994 20709.231246667605
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 1 0 1
4800 0 1 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -14860.209780
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -5593.093520
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = 17102.128770
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = 15717.687103
New scale = 1.0437500000000006
==============================
Iteration 5
Current scale = 1.0437500000000006
Pressure = 13265.997340
New scale = 1.0462500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 40958.654800
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -7159.917940
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = -16688.249520
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = 12330.602700
Step reduced to 0.0025
New scale = 1.0487500000000007
==============================
Iteration 5
Current scale = 1.0487500000000007
Pressure = 14764.772140
New scale = 1.0512500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = -7769.297410
Step reduced to 0.005
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = -10278.012630
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = -1752.012480
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0687500000000005
==============================
Iteration 1
Current scale = 1.0687500000000005
Pressure = -42187.023950
Step reduced to 0.005
New scale = 1.0637500000000006
==============================
Iteration 2
Current scale = 1.0637500000000006
Pressure = -22996.660030
New scale = 1.0587500000000007
==============================
Iteration 3
Current scale = 1.0587500000000007
Pressure = 30074.743800
Step reduced to 0.0025
New scale = 1.0612500000000007
==============================
Iteration 4
Current scale = 1.0612500000000007
Pressure = -28418.714110
Step reduced to 0.00125
New scale = 1.0600000000000007
==============================
Iteration 5
Current scale = 1.0600000000000007
Pressure = -9900.958300
New scale = 1.0587500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 15563.463350
New scale = 1.0687500000000008
==============================
Iteration 2
Current scale = 1.0687500000000008
Pressure = 20047.610100
New scale = 1.0787500000000008
==============================
Iteration 3
Current scale = 1.0787500000000008
Pressure = 3415.183380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0787500000000008
==============================
Iteration 1
Current scale = 1.0787500000000008
Pressure = -1925.828627
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 4
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 | 4 | 0 | 4
4800 | 1 | 3 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4752.36 K
Uncertainty = 14032.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4752.3575679841115 14060.380139050001
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 4 0 4
4800 1 3 4
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4800, 4800, 4
Adaptive temp step = 100
4800
5200, 5200, 4
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1100 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = 38937.759700
New scale = 1.0687500000000005
==============================
Iteration 2
Current scale = 1.0687500000000005
Pressure = -31885.406980
Step reduced to 0.005
New scale = 1.0637500000000006
==============================
Iteration 3
Current scale = 1.0637500000000006
Pressure = 55044.722300
Step reduced to 0.0025
New scale = 1.0662500000000006
==============================
Iteration 4
Current scale = 1.0662500000000006
Pressure = 30600.145000
New scale = 1.0687500000000005
==============================
Iteration 5
Current scale = 1.0687500000000005
Pressure = -8318.557080
Step reduced to 0.00125
New scale = 1.0675000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1200 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 13234.475280
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -19726.544680
Step reduced to 0.005
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = -19523.202290
New scale = 1.0675000000000008
==============================
Iteration 4
Current scale = 1.0675000000000008
Pressure = 41240.417400
Step reduced to 0.0025
New scale = 1.0700000000000007
==============================
Iteration 5
Current scale = 1.0700000000000007
Pressure = -5530.808179
Step reduced to 0.00125
New scale = 1.0687500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1300 ...
Using scale from current temperature folder: 1.0687500000000008
==============================
Iteration 1
Current scale = 1.0687500000000008
Pressure = 2225.324820
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
5200, 5200, 4
Adaptive temp step = 100
5200
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
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 | 4 | 0 | 4
4800 | 1 | 3 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4716.82 K
Uncertainty = 115.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4716.5933782580141 116.16894712156061
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 4 0 4
4800 1 3 4
5200 0 4 4
current fit
1 4716.5933782580141 116.16894712156061
possibilities:
current fit
0 4716.5933782580141 116.16894712156061
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 -10.651578 0.128469 1001.703935 12.390739 -964.559644 -0.00000001 down 2.730e-09 Pmm2 (25)
1500/1 -10.582000 0.192410 1500.266920 12.559110 -1727.198898 0.00000028 up 1.240e-08 Pmm2 (25)
2000/1 -10.509528 0.255737 1994.044335 12.706488 438.071325 0.00000131 up 1.390e-08 Pmm2 (25)
2800/1 -10.391355 0.359091 2799.923005 12.945076 6953.059115 -0.00000183 down 9.550e-09 P1 (1)
3600/1 -10.198145 0.461481 3598.285035 13.455367 5494.739879 -0.00000487 down 1.190e-07 P1 (1)
4400/1 -10.019760 0.568265 4430.903420 14.061050 -13698.207799 -0.00001469 down 8.560e-08 P1 (1)
4400/2 -9.957853 0.575261 4485.451495 14.205703 -6200.925488 -0.00000666 down 3.540e-07 P1 (1)
4400/3 -10.007667 0.573683 4473.148330 13.986754 2915.600041 -0.00000481 down 1.080e-07 P1 (1)
4400/4 -9.999339 0.566822 4419.655125 14.136636 -12450.210605 -0.00000549 down 2.540e-07 P1 (1)
4800/1 -9.235565 0.605698 4722.777820 16.489147 25785.841746 0.00001675 up 1.140e-04 P1 (1)
4800/2 -9.753547 0.602551 4698.239610 14.763356 -3506.990446 0.00000338 up 7.980e-08 P1 (1)
4800/3 -9.200089 0.616794 4809.299685 16.665118 25369.781730 0.00001545 up 1.110e-04 P1 (1)
4800/4 -9.219432 0.610741 4762.104790 16.752452 27843.656950 0.00001143 up 1.080e-04 P1 (1)
500/1 -10.718241 0.063931 498.488055 12.228378 1513.023838 0.00000012 up 1.730e-09 Pmm2 (25)
5200/1 -9.125302 0.659136 5139.450475 16.851544 26000.903235 0.00002437 up 8.660e-05 P1 (1)
5200/2 -9.126848 0.665210 5186.807950 17.076760 20059.940925 0.00001963 up 1.470e-04 P1 (1)
5200/3 -9.157018 0.677525 5282.832670 16.956308 15218.942047 0.00001982 up 1.060e-04 P1 (1)
5200/4 -9.104675 0.659464 5142.010925 17.011754 21258.320193 0.00002081 up 1.300e-04 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 7
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 | 4 | 0 | 4
4800 | 1 | 3 | 4
5200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4716.49 K
Uncertainty = 116.34 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d2a65678-ea97-4f5b-9980-748ce44bc89a/C16N16Hf32/Dir_lammps/cost_table.out
Collected 85 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 85
Total wall time = 15:35:41
Total seconds = 56141
Total GPU hours = 15.59
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4716.492878035507
STD_LMP = 116.3443434118596
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.94803937
PBE_energy_eV_per_atom = -11.40408984
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.17665417
PBE_energy_eV_per_atom = -10.69126851
DH_LMP_raw_PBE = 0.77138521 eV/atom
DH_LMP_PBE = 0.71536640 eV/atom
DH_PBE = 0.65680252 eV/atom
Cp_solid_PBE = 2.10405994e-04 eV/atom/K
Cp_liquid_PBE = 1.39711589e-04 eV/atom/K
Cp_avg_PBE = 1.75058791e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.71282134 eV/atom
MT_PBE = 4330.37453661 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Hf 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.