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:
5.4719106000000002 7.7384478599999991 6.3184161599999999
2.7359553000000001 -7.7384478599999991 7.8980202000000004
10.031836100000000 -2.5794826199999998 -4.7388121200000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.391 11.391 11.391 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.8765474735865051E-002 1.3844812405666091E-002 7.4761986990596871E-002
6.2654487517408292E-002 -6.0696534782489278E-002 -1.7621574614271086E-002
4.7959851861087761E-002 6.2347807419414099E-002 -4.3163866674978991E-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/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
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 = -19752.055500
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20627.324030
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 620.291719
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 32105.806100
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -54348.931300
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -12224.852940
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 32105.806100
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 8976.731000
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 28708.635020
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -54205.351800
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -13781.718970
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 28708.635020
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 8077.086770
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 18902.341000
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -54432.975900
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -19548.520360
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 18902.339400
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 4148.699590
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/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 = 6640.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6603.0236791604857
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 87275.234500
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 2192.702379
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/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 = 9720.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.2135906904714
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 92494.938300
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 32448.239600
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -11847.376473
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 13131.440220
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = -3868.222665
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/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 = 12767.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12779.789107418297
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 113133.758700
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 47109.790300
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 26965.602290
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = -403.026230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/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 = 17740.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17701.099961136963
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: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = -28140.191570
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -35402.003581
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -5053.985800
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = 19125.889720
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = -1345.763650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/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 = 17743.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17773.602864198179
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -4984.819389
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -9601.295091
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 43541.280700
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 13934.385460
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 4369.326440
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
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/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 2 | 0 | 2
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3702.03 K
Uncertainty = 16713.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3702.0312686899997 16735.491373646604
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 0 2
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 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 4069.561270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 9339.376530
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -23751.218320
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -22094.450370
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 13128.148500
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 5
Current scale = 1.0400000000000005
Pressure = 8146.832730
New scale = 1.0425000000000004
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: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -3825.332520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -18352.864560
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 14377.652350
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -9847.273357
Step reduced to 0.00125
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = 12181.485900
Step reduced to 0.000625
New scale = 1.0518750000000008
==============================
Iteration 5
Current scale = 1.0518750000000008
Pressure = -5701.106130
Step reduced to 0.0003125
New scale = 1.0515625000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0515625000000008
==============================
Iteration 1
Current scale = 1.0515625000000008
Pressure = 9910.494293
New scale = 1.0615625000000009
==============================
Iteration 2
Current scale = 1.0615625000000009
Pressure = -15084.298089
Step reduced to 0.005
New scale = 1.056562500000001
==============================
Iteration 3
Current scale = 1.056562500000001
Pressure = 9897.752300
Step reduced to 0.0025
New scale = 1.059062500000001
==============================
Iteration 4
Current scale = 1.059062500000001
Pressure = -35246.811420
Step reduced to 0.00125
New scale = 1.057812500000001
==============================
Iteration 5
Current scale = 1.057812500000001
Pressure = 6053.264150
Step reduced to 0.000625
New scale = 1.058437500000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.80 K
Uncertainty = 105.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.6201790833388 105.42665667558926
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 0 4 4
4400 0 1 1
current fit
1 3797.6201790833388 105.42665667558926
possibilities:
current fit
0 3797.6201790833388 105.42665667558926
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 -10.973445 0.129686 1007.110283 11.447606 3115.182327 -0.00000043 down 1.410e-09
1500/1 -10.900561 0.193335 1501.390895 11.636580 -7155.128886 0.00000061 up 1.840e-08
2000/1 -10.813025 0.256084 1988.681110 11.789685 2085.944095 -0.00000043 down 1.390e-07
2800/1 -10.687930 0.359310 2790.313005 12.053234 5797.280733 -0.00000245 down 2.010e-07
3600/1 -10.519686 0.461869 3586.757275 12.406139 9491.162195 -0.00001284 down 1.180e-07
3600/2 -10.476653 0.471273 3659.787245 12.471017 12372.836369 -0.00000426 down 9.120e-08
3600/3 -10.457253 0.468107 3635.199860 12.558038 6267.765586 -0.00000823 down 2.600e-07
3600/4 -10.520945 0.461550 3584.282250 12.366587 14546.755630 -0.00001584 down 5.110e-08
4000/1 -9.768369 0.511067 3968.819095 14.320633 -3166.136914 0.00001552 up 9.370e-05
4000/2 -9.789852 0.518738 4028.387505 14.318166 -2603.962565 0.00001106 up 7.960e-05
4000/3 -9.777839 0.508638 3949.956575 14.272006 5476.179888 0.00001914 up 1.020e-04
4000/4 -9.763936 0.516949 4014.497295 14.465415 -8237.973925 0.00001089 up 6.990e-05
4400/1 -9.675425 0.562311 4366.768675 14.641993 -1648.190202 0.00001366 up 1.100e-04
500/1 -11.039775 0.063750 495.066146 11.315142 -137.514155 0.00000020 up 2.810e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3798.07 K
Uncertainty = 105.54 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 66
Total wall time = 50:21:28
Total seconds = 181288
Total GPU hours = 50.36
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3798.0735799133463
STD_LMP = 105.54018726457424
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.49810549
PBE_energy_eV_per_atom = -10.49709510
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.76354356
PBE_energy_eV_per_atom = -9.70765275
DH_LMP_raw_PBE = 0.73456193 eV/atom
DH_LMP_PBE = 0.64966528 eV/atom
DH_PBE = 0.70454569 eV/atom
Cp_solid_PBE = 1.71920760e-04 eV/atom/K
Cp_liquid_PBE = 2.52562500e-04 eV/atom/K
Cp_avg_PBE = 2.12241630e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.78944234 eV/atom
MT_PBE = 4118.91547659 K
Ta1 C1 1.0 2.7359553000000001 -0.0000000000000000 1.5796040400000000 0.9119851000000000 2.5794826199999998 1.5796040400000000 0.0000000000000000 0.0000000000000000 3.1592080800000000 Ta C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Ta 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.