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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
8.6612517699999998 1.0000000000000000E-008 6.1244299100000008
-4.3306253699999999 7.5008650100000001 6.1244299100000008
-4.3306263999999999 -7.5008650200000000 6.1244309200000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.608 10.608 10.608 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
7.6971170298905475E-002 -3.8485582053022709E-002 -3.8485581899098127E-002
-1.6204268127314089E-009 6.6658984837847338E-002 -6.6658972224468871E-002
5.4426831543188198E-002 5.4426831543188212E-002 5.4426831543188212E-002
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps
['Y', 'O']
elements: ['Y', 'O']
counts: [32, 48]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 10224.163060
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21846.845300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6415.159840
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 10224.179920
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1668.526873
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 16943.942800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -15359.012650
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1069.439008
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 33250.269400
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 11113.740054
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -14965.406490
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -5538.765171
New scale = 1.0175000000000005
==============================
Iteration 5
Current scale = 1.0175000000000005
Pressure = 9417.535090
Step reduced to 0.0025
New scale = 1.0200000000000005
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 22180.304710
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 7312.988490
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 1533.182890
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 6624.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.7444954277644
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 20399.063800
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 2269.591010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 10799.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10806.316406563596
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 4304.623450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 10431.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10400.293985262577
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 9472.756660
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -13633.356470
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 2095.034332
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 506.893772
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -280.984260
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 2397.690000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -2541.674444
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 4088.411590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8673.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8650.6021861783993
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
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 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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -18242.692025
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 1746.224750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 8951.982027
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -11814.596299
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -5478.218690
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 1666.713690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -5553.854290
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = 3772.500460
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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/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 = 2501.39 K
Uncertainty = 178.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.2547407669122 178.06762661557818
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 2502.2547407669122 178.06762661557818
possibilities:
current fit
0 2502.2547407669122 178.06762661557818
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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -2246.075970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 9565.454110
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -17367.240240
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 456.261920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -2462.611724
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 2223.034950
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 2702.983960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -8132.182270
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 8250.943170
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 6970.862480
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -3420.836480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -2613.430583
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -4157.459008
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
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 | 5 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2346.14 K
Uncertainty = 75.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2346.5240715411715 75.557620856220453
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 5 8
2600 0 4 4
2800 0 4 4
current fit
1 2346.5240715411715 75.557620856220453
possibilities:
current fit
0 2346.5240715411715 75.557620856220453
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 -8.980338 0.129425 1007.573620 15.758074 927.713890 -0.00000041 down 2.330e-09
1500/1 -8.860186 0.197626 1538.517370 16.348478 -8086.211302 -0.00002058 down 1.630e-08
2000/1 -8.770797 0.257037 2001.028570 16.478446 3379.469500 -0.00001145 down 6.190e-08
2000/2 -8.798911 0.260347 2026.801625 16.432471 1349.220362 -0.00001907 down 1.180e-07
2000/3 -8.822436 0.253901 1976.617115 16.167600 9886.953150 -0.00001226 down 2.010e-07
2000/4 -8.783548 0.251115 1954.926175 16.426224 4823.719978 -0.00000835 down 1.670e-07
2400/1 -8.691733 0.308586 2402.341540 16.993596 -7893.514940 -0.00001431 down 4.390e-07
2400/2 -8.763446 0.311674 2426.380510 16.395178 11380.274713 -0.00001549 down 8.800e-08
2400/3 -8.502808 0.307526 2394.085465 18.016934 -2501.877841 0.00000729 up 8.610e-06
2400/4 -8.740770 0.310062 2413.830450 16.660492 -1202.032076 -0.00001850 down 2.080e-08
2400/5 -8.489717 0.308358 2400.563505 17.976959 -2765.261408 0.00000101 up 1.660e-05
2400/6 -8.557458 0.315254 2454.251470 17.790968 -13144.052230 -0.00000375 down 3.950e-06
2400/7 -8.491076 0.306531 2386.338230 17.659610 -2882.380012 -0.00000050 down 2.610e-05
2400/8 -8.619838 0.312721 2434.531705 17.421102 -9662.698274 -0.00001002 down 4.330e-06
2600/1 -8.441290 0.331687 2582.178590 18.179099 -5982.496236 0.00000324 up 3.710e-05
2600/2 -8.451327 0.329491 2565.081460 18.003894 107.490775 0.00001198 up 1.860e-05
2600/3 -8.481099 0.337899 2630.543995 17.827770 -897.055380 -0.00000395 down 1.980e-05
2600/4 -8.443622 0.334222 2601.914010 18.039153 -336.793705 0.00000095 up 4.030e-05
2800/1 -8.409635 0.356136 2772.514160 18.272708 -3506.886340 -0.00000197 down 5.660e-05
2800/2 -8.437532 0.350879 2731.593190 18.224459 -2881.672433 0.00000482 up 2.330e-05
2800/3 -8.461936 0.358040 2787.337610 17.938716 11358.914365 0.00000389 up 1.550e-05
2800/4 -8.398109 0.355503 2767.588630 18.295522 4997.775737 0.00000432 up 4.550e-05
500/1 -9.048734 0.063586 495.015828 15.534530 103.012922 0.00000016 up 7.150e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
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 | 5 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2346.69 K
Uncertainty = 75.62 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7ac5ff0d-d536-4129-af78-c708991c3b78/Y16O24/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 71
Total wall time = 11:32:24
Total seconds = 41544
Total GPU hours = 11.54
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2346.6860039090802
STD_LMP = 75.61957725640164
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.74974833
PBE_energy_eV_per_atom = -8.79597640
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.54548262
PBE_energy_eV_per_atom = -8.58903631
DH_LMP_raw_PBE = 0.20426571 eV/atom
DH_LMP_PBE = 0.20426571 eV/atom
DH_PBE = 0.20694010 eV/atom
Cp_solid_PBE = 1.61519577e-04 eV/atom/K
Cp_liquid_PBE = 2.92683906e-04 eV/atom/K
Cp_avg_PBE = 2.27101742e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.20694010 eV/atom
MT_PBE = 2377.41045408 K
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No output files have been received yet.