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:
5.6758074699999996 8.0268046500000008 6.5538585600000001
2.8379037499999997 -8.0268046500000008 8.1923232000000006
10.405647049999999 -2.6756015500000001 -4.9153939199999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.815 11.815 11.815 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.7372869476047149E-002 1.3347453384302555E-002 7.2076248275233804E-002
6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002
4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -9605.219530
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22056.543900
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6053.978010
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9605.219530
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1825.569381
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 21477.756500
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -39281.365900
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -10765.764460
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 21477.756500
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 4694.505863
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 51522.178500
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -4884.488036
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 74646.499900
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = 27408.140500
New scale = 1.03125
==============================
Iteration 3
Current scale = 1.03125
Pressure = -26378.385600
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 4
Current scale = 1.02625
Pressure = 6070.674010
Step reduced to 0.0025
New scale = 1.02875
==============================
Iteration 5
Current scale = 1.02875
Pressure = -3201.547291
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 = 6627.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.7524396760127
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: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 41585.528600
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = 4595.521750
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 = 9722.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9737.9697592693865
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: 1.03875
==============================
Iteration 1
Current scale = 1.03875
Pressure = 34825.694800
New scale = 1.04875
==============================
Iteration 2
Current scale = 1.04875
Pressure = 16956.247770
New scale = 1.05875
==============================
Iteration 3
Current scale = 1.05875
Pressure = -14861.001410
Step reduced to 0.005
New scale = 1.0537500000000002
==============================
Iteration 4
Current scale = 1.0537500000000002
Pressure = -4994.580870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 = 12753.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12764.943366129886
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: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = 19726.193987
New scale = 1.0637500000000002
==============================
Iteration 2
Current scale = 1.0637500000000002
Pressure = -2925.211994
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 = 17729.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17736.030161304552
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: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = -20292.314607
Step reduced to 0.005
New scale = 1.0587500000000003
==============================
Iteration 2
Current scale = 1.0587500000000003
Pressure = -8865.659010
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = 3929.072840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 = 17755.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17742.109269134540
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: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = -6520.006250
Step reduced to 0.005
New scale = 1.0487500000000003
==============================
Iteration 2
Current scale = 1.0487500000000003
Pressure = 8041.928780
Step reduced to 0.0025
New scale = 1.0512500000000002
==============================
Iteration 3
Current scale = 1.0512500000000002
Pressure = -2598.103477
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = -6314.041244
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = 12056.771135
Step reduced to 0.0025
New scale = 1.0487500000000003
==============================
Iteration 3
Current scale = 1.0487500000000003
Pressure = 14482.245810
New scale = 1.0512500000000002
==============================
Iteration 4
Current scale = 1.0512500000000002
Pressure = 9729.095170
New scale = 1.0537500000000002
==============================
Iteration 5
Current scale = 1.0537500000000002
Pressure = -7400.991690
Step reduced to 0.00125
New scale = 1.0525000000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -1278.330365
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: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
/projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 2 | 2 | 4
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3587.18 K
Uncertainty = 17625.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3587.1751319999994 17656.563123675052
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 2 4
4000 0 1 1
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -18446.638200
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -3996.782200
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 4995.666410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 12680.204557
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -19305.841910
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = -14117.415166
New scale = 1.0537500000000006
==============================
Iteration 4
Current scale = 1.0537500000000006
Pressure = 4269.961890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -1158.341493
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
3200 | 1 | 0 | 1
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3532.73 K
Uncertainty = 260.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3532.5868749562442 259.92316797093679
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 2 2 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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -7937.327762
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 8187.999420
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -3757.081493
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -2119.805770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 7735.218116
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -24968.264290
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -14059.442800
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 8060.245820
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -1760.706446
Converged!
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/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.79 K
Uncertainty = 113.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3599.5162997299485 113.05194636748377
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 2 2 4
4000 0 4 4
4400 0 1 1
current fit
1 3599.5162997299485 113.05194636748377
possibilities:
current fit
0 3599.5162997299485 113.05194636748377
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 -10.414784 0.130884 1016.414721 12.870645 53.074246 -0.00000064 down 2.570e-10
1500/1 -10.318587 0.193981 1506.409295 13.143583 -9527.180930 -0.00000273 down 2.150e-08
2000/1 -10.162210 0.264659 2055.274580 13.428514 6287.053402 -0.00002044 down 5.080e-08
2800/1 -10.039683 0.367222 2851.753000 13.859090 -12681.296308 -0.00004081 down 1.960e-07
3200/1 -9.930696 0.421563 3273.752160 14.231471 -27793.764250 -0.00004401 down 1.540e-07
3200/2 -9.781404 0.422579 3281.644620 14.564854 -15967.306180 -0.00003007 down 2.410e-06
3200/3 -9.964539 0.417338 3240.944875 14.014413 -7796.591870 -0.00003182 down 3.030e-08
3200/4 -9.931508 0.416896 3237.512450 14.226499 -25004.988600 -0.00004593 down 2.850e-07
3600/1 -9.631260 0.470640 3654.873800 14.903024 -10840.869355 -0.00001981 down 7.660e-08
3600/2 -9.567510 0.466609 3623.566320 15.075365 -13783.692800 -0.00001352 down 1.190e-05
3600/3 -9.635883 0.465420 3614.339845 14.777098 -2296.677115 -0.00001317 down 7.440e-06
3600/4 -9.701730 0.470234 3651.717240 14.890538 -25210.452800 -0.00003376 down 1.060e-06
4000/1 -9.292663 0.505110 3922.559490 15.594215 7723.104797 0.00002115 up 2.730e-05
4000/2 -9.366872 0.510662 3965.678170 15.432154 2289.883582 0.00001373 up 3.120e-05
4000/3 -9.290103 0.507143 3938.349930 15.553427 7394.111851 0.00002750 up 2.980e-05
4000/4 -9.317633 0.511717 3973.863710 15.518375 9770.636085 0.00001887 up 4.200e-05
4400/1 -9.047448 0.561194 4358.089870 16.204834 15486.686835 0.00002983 up 1.040e-04
500/1 -10.481915 0.065369 507.641724 12.715573 -129.783063 -0.00000022 down 3.220e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3599.39 K
Uncertainty = 113.90 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 72
Total wall time = 56:29:36
Total seconds = 203376
Total GPU hours = 56.49
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3599.388430613635
STD_LMP = 113.89954619337725
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.85735707
PBE_energy_eV_per_atom = -11.25311906
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.40157399
PBE_energy_eV_per_atom = -10.80039933
DH_LMP_raw_PBE = 0.45578308 eV/atom
DH_LMP_PBE = 0.26699413 eV/atom
DH_PBE = 0.26393077 eV/atom
Cp_solid_PBE = 2.35986195e-04 eV/atom/K
Cp_liquid_PBE = 8.18463542e-04 eV/atom/K
Cp_avg_PBE = 3.53979292e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.45271973 eV/atom
MT_PBE = 3558.09090090 K
Hf1 C1 1.0 2.8379037399999998 0.0000000000000000 1.6384646400000000 0.9459679100000000 2.6756015500000001 1.6384646400000000 0.0000000000000000 0.0000000000000000 3.2769292800000001 Hf C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.