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:
-8.8778639999999989 0.0000000000000000 6.0637420000000004
4.4389319999999994 -7.6884570000000005 6.0637420000000004
4.4389319999999994 7.6884570000000005 6.0637420000000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.751 10.751 10.751 91.308 91.308 91.308
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.5093138019085084E-002 3.7546569009542542E-002 3.7546569009542542E-002
0.0000000000000000 -6.5032554646530516E-002 6.5032554646530516E-002
5.4971556067743864E-002 5.4971556067743864E-002 5.4971556067743864E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps
['Cr', 'B']
elements: ['Cr', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 1275.238753
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 = 63426.949600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2697.160051
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 54176.727600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 6584.573259
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -46723.900100
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -25474.513040
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = 2704.090200
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 34298.800540
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -19930.176862
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 706.301810
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7246.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7252.9019037413991
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -14950.884030
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 14219.615956
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -866.844440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6972.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6974.0704547944551
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -4045.013861
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6993.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6989.8530015760625
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 2799.313676
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 3177.243249
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
/projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps
['Cr', 'B']
elements: ['Cr', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 1 | 3
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1758.10 K
Uncertainty = 6882.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1758.0965510000001 6879.3976479385119
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 1 3
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -6719.334732
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 2
Current scale = 1.0175000000000005
Pressure = 16677.188150
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 11416.598200
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -8991.789029
Step reduced to 0.00125
New scale = 1.0212500000000004
==============================
Iteration 5
Current scale = 1.0212500000000004
Pressure = -2014.036730
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 736.241960
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -438.733063
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 6607.622080
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -43524.250700
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -20655.138120
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 951.214192
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -653.242968
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1712.65 K
Uncertainty = 123.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1713.5473161067780 122.24609817230078
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
/projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps
['Cr', 'B']
elements: ['Cr', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1712.64 K
Uncertainty = 123.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1713.0950263174241 122.02098597411980
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = -140.798108
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 8769.366797
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = -46038.574600
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = -21790.947050
New scale = 1.0212500000000007
==============================
Iteration 4
Current scale = 1.0212500000000007
Pressure = 6686.000005
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 5
Current scale = 1.0237500000000006
Pressure = -8004.691418
Step reduced to 0.00125
New scale = 1.0225000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -6765.477653
Step reduced to 0.005
New scale = 1.0175000000000007
==============================
Iteration 2
Current scale = 1.0175000000000007
Pressure = 21842.076550
Step reduced to 0.0025
New scale = 1.0200000000000007
==============================
Iteration 3
Current scale = 1.0200000000000007
Pressure = 15336.003480
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = -6678.680190
Step reduced to 0.00125
New scale = 1.0212500000000007
==============================
Iteration 5
Current scale = 1.0212500000000007
Pressure = 4288.357337
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1749.83 K
Uncertainty = 35.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1749.7452598920795 35.594032935654838
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
current fit
1 1749.7452598920795 35.594032935654838
possibilities:
current fit
0 1749.7452598920795 35.594032935654838
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 -7.771028 0.128598 997.957208 7.972994 -5275.562257 -0.00000114 down 5.570e-08
1500/1 -7.657905 0.193502 1501.634275 8.087693 22137.346825 -0.00000501 down 1.870e-06
1625/1 -7.642977 0.205802 1597.084995 8.133572 11612.733290 -0.00000233 down 1.310e-06
1625/2 -7.650927 0.205540 1595.047765 8.134409 13223.302132 -0.00000504 down 1.090e-06
1625/3 -7.647132 0.210083 1630.304565 8.137500 12879.534565 -0.00000568 down 1.110e-06
1625/4 -7.650575 0.210021 1629.826305 8.147784 7193.922660 -0.00000473 down 1.510e-06
1750/1 -7.606328 0.227360 1764.378255 8.228261 1616.853577 -0.00000219 down 3.610e-07
1750/2 -7.595296 0.224797 1744.491620 8.244901 1675.769102 -0.00000322 down 6.150e-06
1750/3 -7.621003 0.225936 1753.328130 8.202579 429.839496 -0.00000379 down 2.770e-06
1750/4 -7.612492 0.227679 1766.855760 8.207234 532.500359 -0.00000632 down 5.320e-06
1875/1 -7.587759 0.239636 1859.645485 8.225674 13040.774240 -0.00000094 down 6.860e-06
1875/2 -7.567086 0.241874 1877.015435 8.296282 548.006500 -0.00000173 down 4.890e-06
1875/3 -7.548696 0.240353 1865.209440 8.310116 4211.548360 -0.00000201 down 1.200e-05
1875/4 -7.579115 0.242987 1885.647445 8.265807 5186.097548 -0.00000502 down 4.840e-06
2000/1 -7.548087 0.259955 2017.323950 8.341369 2523.837170 -0.00000366 down 3.160e-06
500/1 -7.925780 0.064910 503.722117 7.757961 127.440383 -0.00000023 down 1.170e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 4 | 0 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1749.89 K
Uncertainty = 35.60 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f4d95380-b786-4607-aa6c-880fddef5ec6/CrB2/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 56
Total wall time = 76:30:31
Total seconds = 275431
Total GPU hours = 76.51
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1749.8868673320542
STD_LMP = 35.60400195653221
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.64213333
PBE_energy_eV_per_atom = -7.63101168
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.57972634
PBE_energy_eV_per_atom = -7.56959091
DH_LMP_raw_PBE = 0.06240700 eV/atom
DH_LMP_PBE = 0.01590750 eV/atom
DH_PBE = 0.01492127 eV/atom
Cp_solid_PBE = 2.39692155e-04 eV/atom/K
Cp_liquid_PBE = 3.18301852e-04 eV/atom/K
Cp_avg_PBE = 2.78997003e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.06142077 eV/atom
MT_PBE = 1641.39805241 K
Cr1 B2 1.0 -1.4796440000000000 -2.5628190000000002 0.0000000000000000 -1.4796440000000000 2.5628190000000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 -3.0318710000000002 Cr B 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Cr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.