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
====================================================================================================
/projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps
['C', 'N', 'Lu']
elements: ['C', 'N', 'Lu']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 26096.536200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13607.490600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 5132.790413
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -4323.605110
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 37755.338600
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -1622.802334
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 37949.904900
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 12291.995685
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = -19640.797870
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = -6514.076280
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = 6157.575770
Step reduced to 0.0025
New scale = 1.0300000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 27145.103300
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 7597.472838
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -8120.656967
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 17407.210320
Step reduced to 0.0025
New scale = 1.0475000000000003
==============================
Iteration 5
Current scale = 1.0475000000000003
Pressure = -11610.430590
Step reduced to 0.00125
New scale = 1.0462500000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/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 = 6601.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.0400905083907
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 27252.358000
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 18708.480130
New scale = 1.0662500000000004
==============================
Iteration 3
Current scale = 1.0662500000000004
Pressure = 7478.413082
New scale = 1.0762500000000004
==============================
Iteration 4
Current scale = 1.0762500000000004
Pressure = -6879.646390
Step reduced to 0.005
New scale = 1.0712500000000005
==============================
Iteration 5
Current scale = 1.0712500000000005
Pressure = 3733.064230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/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 = 9734.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.5959496973846
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: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = 18504.249090
New scale = 1.0812500000000005
==============================
Iteration 2
Current scale = 1.0812500000000005
Pressure = 11553.943000
New scale = 1.0912500000000005
==============================
Iteration 3
Current scale = 1.0912500000000005
Pressure = 167.300390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14268.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14267.499914893811
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0912500000000005
==============================
Iteration 1
Current scale = 1.0912500000000005
Pressure = -17734.291880
Step reduced to 0.005
New scale = 1.0862500000000006
==============================
Iteration 2
Current scale = 1.0862500000000006
Pressure = 7791.960440
Step reduced to 0.0025
New scale = 1.0887500000000006
==============================
Iteration 3
Current scale = 1.0887500000000006
Pressure = -12185.921340
Step reduced to 0.00125
New scale = 1.0875000000000006
==============================
Iteration 4
Current scale = 1.0875000000000006
Pressure = -12773.181778
New scale = 1.0862500000000006
==============================
Iteration 5
Current scale = 1.0862500000000006
Pressure = -9785.261870
New scale = 1.0850000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14406.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14385.839106608806
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -4158.604220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -3450.904605
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -3381.508510
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = -1203.764840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = -1266.903060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = 5811.558812
New scale = 1.0950000000000006
==============================
Iteration 2
Current scale = 1.0950000000000006
Pressure = -16147.532850
Step reduced to 0.005
New scale = 1.0900000000000007
==============================
Iteration 3
Current scale = 1.0900000000000007
Pressure = -10550.774790
New scale = 1.0850000000000009
==============================
Iteration 4
Current scale = 1.0850000000000009
Pressure = 1935.832948
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.86 K
Uncertainty = 308.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2874.1955834382070 308.76260012441526
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 25497.995000
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 4789.798930
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/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
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.91 K
Uncertainty = 185.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.7741101854758 185.26293078835036
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 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: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -2733.271640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = 11247.229090
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = -5487.727854
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = 5932.593870
Step reduced to 0.0025
New scale = 1.0637500000000004
==============================
Iteration 4
Current scale = 1.0637500000000004
Pressure = -3130.789058
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -5716.868020
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = 14780.970060
Step reduced to 0.0025
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = -6274.746520
Step reduced to 0.00125
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = 1215.930220
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.41 K
Uncertainty = 114.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.5589743766714 115.08133402840164
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.5589743766714 115.08133402840164
possibilities:
current fit
0 2879.5589743766714 115.08133402840164
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 -7.501475 0.129313 1008.286108 14.912635 2609.690699 -0.00000056 down 1.400e-09
1500/1 -7.446325 0.192524 1501.158160 15.468963 999.774014 -0.00000120 down 5.110e-08
2000/1 -7.386649 0.256650 2001.167730 15.561681 5915.769023 -0.00000868 down 7.040e-08
2400/1 -7.218089 0.304528 2374.477990 16.881432 -7400.867955 -0.00000186 down 1.180e-07
2400/2 -7.235463 0.310321 2419.653630 16.912161 -13135.905880 -0.00001618 down 5.350e-08
2400/3 -7.235705 0.306265 2388.023755 16.379059 1883.249791 -0.00000992 down 1.730e-08
2400/4 -7.211410 0.306909 2393.044775 16.872889 -8990.698995 -0.00001300 down 4.520e-07
2800/1 -7.142151 0.353515 2756.442625 17.149786 -3941.740709 -0.00000859 down 7.710e-08
2800/2 -7.107143 0.356488 2779.628665 17.583720 -15546.140195 -0.00002314 down 6.410e-08
2800/3 -7.181322 0.361338 2817.444125 17.056278 -8082.511189 -0.00001540 down 3.600e-07
2800/4 -7.061771 0.359406 2802.379930 17.817795 -6151.813520 -0.00000312 down 4.090e-06
3200/1 -6.842432 0.408171 3182.613705 18.895668 12293.441061 0.00001234 up 1.980e-05
3200/2 -6.909039 0.412528 3216.588025 18.633439 1857.698155 0.00000799 up 1.530e-05
3200/3 -6.836282 0.404598 3154.756620 18.558771 16727.439005 0.00001780 up 3.950e-05
3200/4 -6.862990 0.412001 3212.475655 18.537854 4746.695769 0.00000521 up 9.990e-06
3600/1 -6.753635 0.454409 3543.139275 19.296122 11122.596075 0.00000925 up 6.810e-05
500/1 -7.556540 0.063341 493.884105 14.425677 2118.739725 0.00000007 up 1.270e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2878.78 K
Uncertainty = 114.91 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 66
Total wall time = 7:23:14
Total seconds = 26594
Total GPU hours = 7.39
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2878.780764560583
STD_LMP = 114.90608213522472
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.19167681
PBE_energy_eV_per_atom = -7.13777230
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.89813161
PBE_energy_eV_per_atom = -6.86350907
DH_LMP_raw_PBE = 0.29354520 eV/atom
DH_LMP_PBE = 0.14584182 eV/atom
DH_PBE = 0.12655986 eV/atom
Cp_solid_PBE = 1.79500630e-04 eV/atom/K
Cp_liquid_PBE = 3.76825586e-04 eV/atom/K
Cp_avg_PBE = 2.69250945e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.27426323 eV/atom
MT_PBE = 2498.17281354 K
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No output files have been received yet.