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Job fc6d1f2b-b3ac-4d40-8a6c-3ec569031159

Job Information

Name
TiN
MLP
mace-mpa-0-medium
Materials Project
mp-aaaaaasy
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-2463808
Created
20260706 09:24:54
Updated
20260813 15:47:20

Melting Temperature

uMLIP: 4199 +/- 107 K
PBE Correction: 4089 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
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:
  -5.1944464200000002       -7.3460536100000002        5.9980248400000011     
  -2.5972231800000003        7.3460536699999999        7.4975371400000004     
  -9.5231518000000008        2.4486845499999998       -4.4985247199999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.813    10.813    10.813    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -4.0836173439980972E-002  -1.4584366104400677E-002  -7.8755421220549696E-002
  -6.6001231512797492E-002   6.3938661427496116E-002   1.8562855124243348E-002
   5.0521648064591876E-002   6.5678141856286829E-002  -4.5469482736807315E-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/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
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 = -1448.094589
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 = 28396.622300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -34407.172700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3369.317960
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 31603.930400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -27447.152000
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 335.536476
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 34270.455400
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -22362.829600
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 4471.943610
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 6630.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.4660508922889
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: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 70922.787900
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 15144.570100
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -34774.621700
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -8788.600420
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = 13341.078080
Step reduced to 0.0025
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 9714.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9719.3126050002084
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 79111.506400
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 50249.986500
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 3646.038467
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 12781.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12757.034039308279
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: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 84700.073100
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 84710.340910
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = 36097.164600
New scale = 1.0775000000000006
==============================
Iteration 4
Current scale = 1.0775000000000006
Pressure = 46443.778310
New scale = 1.0875000000000006
==============================
Iteration 5
Current scale = 1.0875000000000006
Pressure = 23452.922600
New scale = 1.0975000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 17764.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17751.932445132166
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: 1.0975000000000006
==============================
Iteration 1
Current scale = 1.0975000000000006
Pressure = -42603.768220
Step reduced to 0.005
New scale = 1.0925000000000007
==============================
Iteration 2
Current scale = 1.0925000000000007
Pressure = -34558.414160
New scale = 1.0875000000000008
==============================
Iteration 3
Current scale = 1.0875000000000008
Pressure = -27362.240000
New scale = 1.082500000000001
==============================
Iteration 4
Current scale = 1.082500000000001
Pressure = -16163.986842
New scale = 1.077500000000001
==============================
Iteration 5
Current scale = 1.077500000000001
Pressure = -15955.172945
New scale = 1.0725000000000011
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
    4000 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4146.51 K
Uncertainty = 16659.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16707.601101629029
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0725000000000011
==============================
Iteration 1
Current scale = 1.0725000000000011
Pressure = -15257.260193
Step reduced to 0.005
New scale = 1.0675000000000012
==============================
Iteration 2
Current scale = 1.0675000000000012
Pressure = -14584.302810
New scale = 1.0625000000000013
==============================
Iteration 3
Current scale = 1.0625000000000013
Pressure = 16288.523950
Step reduced to 0.0025
New scale = 1.0650000000000013
==============================
Iteration 4
Current scale = 1.0650000000000013
Pressure = 2768.150560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0650000000000013
==============================
Iteration 1
Current scale = 1.0650000000000013
Pressure = 26620.754800
New scale = 1.0750000000000013
==============================
Iteration 2
Current scale = 1.0750000000000013
Pressure = -8745.501120
Step reduced to 0.005
New scale = 1.0700000000000014
==============================
Iteration 3
Current scale = 1.0700000000000014
Pressure = -11858.255860
New scale = 1.0650000000000015
==============================
Iteration 4
Current scale = 1.0650000000000015
Pressure = 13274.036800
Step reduced to 0.0025
New scale = 1.0675000000000014
==============================
Iteration 5
Current scale = 1.0675000000000014
Pressure = -859.258150
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
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/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    4000 |        2 |        0 |        2
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4156.38 K
Uncertainty = 15971.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4156.3841441759996 15937.068126245815
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 2 0 2
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0675000000000014
==============================
Iteration 1
Current scale = 1.0675000000000014
Pressure = 2077.644230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0675000000000014
==============================
Iteration 1
Current scale = 1.0675000000000014
Pressure = 11035.604510
New scale = 1.0775000000000015
==============================
Iteration 2
Current scale = 1.0775000000000015
Pressure = -10965.694270
Step reduced to 0.005
New scale = 1.0725000000000016
==============================
Iteration 3
Current scale = 1.0725000000000016
Pressure = -6622.363360
New scale = 1.0675000000000017
==============================
Iteration 4
Current scale = 1.0675000000000017
Pressure = -2377.019460
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0975000000000006
==============================
Iteration 1
Current scale = 1.0975000000000006
Pressure = -2401.239970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0975000000000006
==============================
Iteration 1
Current scale = 1.0975000000000006
Pressure = 6308.702100
New scale = 1.1075000000000006
==============================
Iteration 2
Current scale = 1.1075000000000006
Pressure = 4023.529600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.1075000000000006
==============================
Iteration 1
Current scale = 1.1075000000000006
Pressure = -111.566902
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4199.14 K
Uncertainty = 106.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.1898670651708 106.84666478929155
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 4 0 4
4400 0 4 4
 current fit
           1   4199.1898670651708        106.84666478929155     
 possibilities:
 current fit
           0   4199.1898670651708        106.84666478929155     
 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  -9.704735         0.128259          996.029450   9.862538             -2215.513110   0.00000009    up          7.410e-10              
1500/1  -9.641045         0.194368          1509.417045  10.003784            -642.798655    -0.00000058   down        7.120e-10              
2000/1  -9.569644         0.259547          2015.580130  10.179253            267.059318     -0.00000012   down        5.990e-09              
2800/1  -9.412641         0.361850          2810.039640  10.586256            -202.681270    0.00000046    up          2.600e-08              
3600/1  -9.200863         0.459211          3566.122085  11.187637            -1045.801878   0.00000056    up          6.020e-10              
4000/1  -9.058396         0.521097          4046.713140  11.796030            -22086.887080  -0.00001414   down        9.100e-08              
4000/2  -9.096086         0.515965          4006.859500  11.631394            -12159.658183  -0.00001040   down        4.670e-08              
4000/3  -9.076660         0.514048          3991.972085  11.673609            -11709.337548  -0.00001071   down        1.610e-07              
4000/4  -9.094118         0.520474          4041.872200  11.638209            -14251.612330  -0.00000839   down        2.950e-07              
4400/1  -8.519889         0.564661          4385.017265  14.213993            22965.538477   0.00001444    up          1.670e-04              
4400/2  -8.519472         0.561715          4362.136820  14.102601            20099.046712   0.00001626    up          1.160e-04              
4400/3  -8.531682         0.564138          4380.954675  14.272210            11103.713783   0.00001151    up          1.920e-04              
4400/4  -8.522297         0.569386          4421.707190  14.281445            13668.129050   0.00000926    up          1.440e-04              
500/1   -9.768877         0.064719          502.594775   9.684702             1913.161758    -0.00000007   down        9.840e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4198.83 K
Uncertainty = 106.51 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/cost_table.out
Collected 55 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 55
Total wall time                 = 47:09:55
Total seconds                  = 169795
Total GPU hours                = 47.17
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4198.826463828113
STD_LMP = 106.51268645145757
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.08434593
  PBE_energy_eV_per_atom = -9.16475773
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.52347273
  PBE_energy_eV_per_atom = -8.61654879
DH_LMP_raw_PBE = 0.56087320 eV/atom
DH_LMP_PBE = 0.48300159 eV/atom
DH_PBE = 0.47033733 eV/atom
Cp_solid_PBE = 1.94679017e-04 eV/atom/K
Cp_liquid_PBE = 1.94679017e-04 eV/atom/K
Cp_avg_PBE = 1.94679017e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.54820894 eV/atom
MT_PBE = 4088.73360564 K
Submitted POSCAR 
Ti1 N1
1.0
   2.5972232200000001    0.0000000000000000    1.4995082399999999
   0.8657410800000001    2.4486845499999998    1.4995082399999999
   0.0000000100000000    0.0000000100000000    2.9990144500000002
Ti N
1 1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Ti
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.