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: 24 32 total: 56
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: 24 32 total: 56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [24, 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 = -3139.085486
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 12246.540840
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31224.639900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -9594.020740
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 12246.542480
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1451.886062
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 17561.216450
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -23087.749940
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -3132.546670
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 15457.989090
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -23910.052100
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -5505.656760
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 15457.982390
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 4757.842840
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 6630.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.9867874087940
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: 1.0100000000000005
==============================
Iteration 1
Current scale = 1.0100000000000005
Pressure = 31903.887400
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -10935.653960
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 3
Current scale = 1.0150000000000006
Pressure = 9985.408300
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = -733.529625
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 9742.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.7665531753792
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 36749.301600
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 6021.477965
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -16123.444900
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -4291.789310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 12713.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12754.299862052281
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 32314.078980
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 11059.098260
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -7556.568971
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 1018.544902
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 17739.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17706.570931517668
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: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -21359.965690
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -7465.032577
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = 2357.433354
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 17664.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17679.570801585247
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -10240.003494
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 5081.929494
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = 544.491420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -8537.215310
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 11349.248010
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = 1270.901580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 12114.254890
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -17000.771475
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -4919.563336
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: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 17368.112500
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = -12625.295920
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 3
Current scale = 1.042500000000001
Pressure = 3880.729820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = -1938.824291
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = -5005.384130
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 2
Current scale = 1.0375000000000012
Pressure = -4651.592792
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3988.55 K
Uncertainty = 12440.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3988.5506708150733 12504.184709116711
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 1 3 4
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
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -2325.289319
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -23010.887630
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 730.862990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 14916.193580
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -4766.937220
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3916.54 K
Uncertainty = 116.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3916.6300203890632 116.54994286790414
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 1 3 4
4400 0 4 4
current fit
1 3916.6300203890632 116.54994286790414
possibilities:
current fit
0 3916.6300203890632 116.54994286790414
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 -9.438532 0.128211 1000.822822 15.348773 -544.153624 -0.00000023 down 6.950e-09
1500/1 -9.362621 0.187973 1467.320125 15.561987 -2854.295043 0.00000184 up 1.560e-08
2000/1 -9.296020 0.258077 2014.560230 15.727256 809.077612 -0.00000112 down 1.390e-08
2800/1 -9.164020 0.359588 2806.958735 16.099748 -305.253667 -0.00000003 down 2.510e-08
3600/1 -9.000225 0.474357 3702.848280 16.570087 686.698209 0.00000055 up 1.790e-07
3600/2 -8.995001 0.456849 3566.178415 16.469914 6068.544270 0.00000138 up 8.940e-08
3600/3 -8.998091 0.450730 3518.415015 16.559194 -847.543582 0.00000241 up 1.680e-08
3600/4 -9.009029 0.461968 3606.137910 16.491795 2736.632917 -0.00000146 down 1.170e-07
4000/1 -8.626719 0.512619 4001.524370 17.470391 4908.714765 0.00001624 up 5.780e-06
4000/2 -8.363351 0.504710 3939.780030 17.821527 13094.822177 0.00003581 up 6.440e-05
4000/3 -8.333779 0.509543 3977.506835 17.985254 11086.927535 0.00003397 up 6.460e-05
4000/4 -8.882872 0.516197 4029.453770 16.937785 2364.697027 -0.00000377 down 3.660e-07
4400/1 -8.224394 0.553474 4320.433385 18.749505 -1788.127001 0.00001125 up 2.230e-04
4400/2 -8.232139 0.550569 4297.756665 18.249211 19909.380335 0.00003070 up 1.450e-04
4400/3 -8.259441 0.561862 4385.912425 18.403637 13295.900855 0.00002425 up 1.430e-04
4400/4 -8.232937 0.559597 4368.235510 18.680775 9565.034225 0.00000659 up 1.230e-04
500/1 -9.506442 0.064304 501.962226 15.164952 1660.436782 -0.00000011 down 3.070e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3916.94 K
Uncertainty = 116.35 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/03bf9811-e632-40ee-a0e2-455859e1095c/C24Zr32/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 = 6:18:31
Total seconds = 22711
Total GPU hours = 6.31
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3916.9425978139343
STD_LMP = 116.34999445454329
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.97329050
PBE_energy_eV_per_atom = -9.07598203
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.43360976
PBE_energy_eV_per_atom = -8.57383166
DH_LMP_raw_PBE = 0.53968074 eV/atom
DH_LMP_PBE = 0.45385939 eV/atom
DH_PBE = 0.41632901 eV/atom
Cp_solid_PBE = 1.78794477e-04 eV/atom/K
Cp_liquid_PBE = 5.67849461e-04 eV/atom/K
Cp_avg_PBE = 2.68191715e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.50215036 eV/atom
MT_PBE = 3593.04420751 K
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