Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.1365851399999993 -7.2642264000000001 5.9312104000000003
-2.5682911000000002 7.2642264000000001 7.4140189700000008
-9.4170705600000009 2.4214088000000000 -4.4484137700000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.693 10.693 10.693 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002
-6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002
5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps
['Mg', 'O']
elements: ['Mg', 'O']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 35181.296300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -5010.523830
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 13509.558430
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 3949.049214
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 = 32754.901400
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -4926.870460
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 = 26863.340100
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -8942.611280
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 6340.528288
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -1864.422781
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 36673.623500
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 6793.879860
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -20729.872260
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 473.759484
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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 = 6634.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.9477052723678
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 87838.813900
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 68493.536900
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 51277.803100
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 37536.027900
New scale = 1.0800000000000003
==============================
Iteration 5
Current scale = 1.0800000000000003
Pressure = 20657.222200
New scale = 1.0900000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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 = 9733.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9747.1823384778054
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: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = 48611.303100
New scale = 1.1000000000000003
==============================
Iteration 2
Current scale = 1.1000000000000003
Pressure = 38531.824900
New scale = 1.1100000000000003
==============================
Iteration 3
Current scale = 1.1100000000000003
Pressure = 29927.107900
New scale = 1.1200000000000003
==============================
Iteration 4
Current scale = 1.1200000000000003
Pressure = 21188.065730
New scale = 1.1300000000000003
==============================
Iteration 5
Current scale = 1.1300000000000003
Pressure = 16347.591451
New scale = 1.1400000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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 = 14252.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14261.381721077896
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: 1.1400000000000003
==============================
Iteration 1
Current scale = 1.1400000000000003
Pressure = -6167.735720
Step reduced to 0.005
New scale = 1.1350000000000005
==============================
Iteration 2
Current scale = 1.1350000000000005
Pressure = 3670.985000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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 = 14391.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14396.682206787385
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: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = 12321.425730
New scale = 1.1000000000000003
==============================
Iteration 2
Current scale = 1.1000000000000003
Pressure = 10925.684990
New scale = 1.1100000000000003
==============================
Iteration 3
Current scale = 1.1100000000000003
Pressure = -4306.914790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.1100000000000003
==============================
Iteration 1
Current scale = 1.1100000000000003
Pressure = 2975.117750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.1100000000000003
==============================
Iteration 1
Current scale = 1.1100000000000003
Pressure = -7923.734907
Step reduced to 0.005
New scale = 1.1050000000000004
==============================
Iteration 2
Current scale = 1.1050000000000004
Pressure = 1776.860610
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: 1.1350000000000005
==============================
Iteration 1
Current scale = 1.1350000000000005
Pressure = -625.972640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1350000000000005
==============================
Iteration 1
Current scale = 1.1350000000000005
Pressure = -6755.690130
Step reduced to 0.005
New scale = 1.1300000000000006
==============================
Iteration 2
Current scale = 1.1300000000000006
Pressure = -4569.567897
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1300000000000006
==============================
Iteration 1
Current scale = 1.1300000000000006
Pressure = 3453.219360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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
2000 | 1 | 0 | 1
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2703.08 K
Uncertainty = 444.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2702.6816968417843 441.28319784250527
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 40529.157500
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 44600.037800
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 13094.280290
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 2952.477815
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/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
2400 | 1 | 0 | 1
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2746.26 K
Uncertainty = 248.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2744.5819074019528 247.68939667631690
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 2 2 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: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 17683.073490
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -4781.089160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = -26717.102800
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 2
Current scale = 1.0750000000000004
Pressure = -10143.161500
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = 2463.802120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = -3153.085184
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/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2798.59 K
Uncertainty = 114.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.1652255499594 113.70721141508821
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2799.1652255499594 113.70721141508821
possibilities:
current fit
0 2799.1652255499594 113.70721141508821
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 -5.843506 0.129746 1007.572717 10.112183 340.219431 0.00000027 up 1.570e-08
1500/1 -5.765392 0.193173 1500.136970 10.413020 -3436.971566 -0.00000024 down 4.730e-08
2000/1 -5.685702 0.256751 1993.866575 10.692465 2920.964454 -0.00000174 down 6.400e-08
2400/1 -5.620517 0.311502 2419.047500 10.916017 8650.832675 -0.00001232 down 7.590e-08
2400/2 -5.603359 0.315567 2450.618920 11.136773 -8029.597890 -0.00001764 down 2.680e-07
2400/3 -5.601274 0.312843 2429.457550 11.154610 -8710.702280 -0.00001563 down 1.860e-07
2400/4 -5.607780 0.311474 2418.828580 11.058455 -1563.537322 -0.00001331 down 7.640e-08
2800/1 -5.470905 0.359529 2792.014910 11.937733 -22225.518615 -0.00001385 down 6.790e-07
2800/2 -5.365352 0.367734 2855.731325 12.869099 -26523.043790 -0.00000967 down 1.310e-07
2800/3 -5.327833 0.362656 2816.295680 12.939812 -6653.278208 -0.00000521 down 7.130e-06
2800/4 -5.201162 0.357383 2775.345130 13.958596 14434.932815 0.00000634 up 7.930e-05
3200/1 -5.101107 0.406955 3160.312395 14.833628 7002.202498 0.00000544 up 8.820e-05
3200/2 -5.106662 0.413963 3214.736680 14.851032 7655.966429 0.00000380 up 1.220e-04
3200/3 -5.104112 0.412501 3203.379505 14.744021 10451.522985 0.00000514 up 1.330e-04
3200/4 -5.108738 0.415632 3227.693780 14.681607 10993.845385 0.00000489 up 9.230e-05
3600/1 -5.025140 0.464885 3610.178050 15.168961 17083.726090 0.00000367 up 2.020e-04
500/1 -5.913313 0.064544 501.236114 9.857594 37.122608 0.00000001 up 7.120e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.13 K
Uncertainty = 113.09 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/cost_table.out
Collected 63 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 63
Total wall time = 22:04:34
Total seconds = 79474
Total GPU hours = 22.08
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2799.132082392955
STD_LMP = 113.08641259290452
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.56291016
PBE_energy_eV_per_atom = -5.52528536
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.15439318
PBE_energy_eV_per_atom = -5.12152845
DH_LMP_raw_PBE = 0.40851698 eV/atom
DH_LMP_PBE = 0.28230586 eV/atom
DH_PBE = 0.27754579 eV/atom
Cp_solid_PBE = 1.88120542e-04 eV/atom/K
Cp_liquid_PBE = 2.85171165e-04 eV/atom/K
Cp_avg_PBE = 2.36645853e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.40375691 eV/atom
MT_PBE = 2751.93478803 K
Mg1 O1 1.0 2.5682920600000001 -0.0000000000000000 1.4828045900000000 0.8560976800000000 2.4214088000000000 1.4828045900000000 -0.0000000100000000 -0.0000000000000000 2.9656071900000001 Mg O 1 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Mg 0.5000000000000000 0.5000000000000000 0.5000000000000000 O
No output files have been received yet.