← Back to all jobs

Job 638a55ae-330f-46e4-80d4-0d29d3c1e320

Job Information

Name
C7Ta8
MLP
Allegro-OAM-L
Space group
P1 (1)
Materials Project
Status
Completed
Worker
sc022-1815649
Created
20260614 13:45:45
Updated
20260622 14:33:26

Melting Temperature

uMLIP: 5000 +/- 107 K
PBE Correction: 4365 K
Expt Correction: 4398 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:
  -2.1096030321306299E-002  -4.7059699804883996E-003   9.4213385743015809     
  -9.4309461693419507        3.3899078065640097E-002   2.1194963190101501E-002
   3.3779831804195901E-002  -9.4358034035294569        4.6942733308718999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.421     9.431     9.436    90.411    89.943    89.743
In UNIT-cell, number of atoms:   28   32 total:    60
Inverse Matrix is:
   2.3873610381507123E-004 -0.10603579860230748       -3.8106339712048028E-004
   5.3660168503716336E-005  -3.7972250516738197E-004 -0.10598070794818952     
  0.10614259120619268       -2.3762243204749706E-004  -5.3790759253405811E-005
In SUPER-cell, number of atoms:   28   32 total:   60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps
['C', 'Ta']
elements: ['C', 'Ta']
counts: [28, 32]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -43459.578900
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -10615.127270
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 24837.867750
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 6591.455320
New scale = 0.9949999999999999
==============================
Iteration 5
Current scale = 0.9949999999999999
Pressure = -10615.127030
Step reduced to 0.00125
New scale = 0.9937499999999999
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9937499999999999
==============================
Iteration 1
Current scale = 0.9937499999999999
Pressure = 19255.869500
New scale = 1.00375
==============================
Iteration 2
Current scale = 1.00375
Pressure = -49776.284800
Step reduced to 0.005
New scale = 0.9987499999999999
==============================
Iteration 3
Current scale = 0.9987499999999999
Pressure = -16640.094550
New scale = 0.9937499999999999
==============================
Iteration 4
Current scale = 0.9937499999999999
Pressure = 19255.870900
Step reduced to 0.0025
New scale = 0.9962499999999999
==============================
Iteration 5
Current scale = 0.9962499999999999
Pressure = 1330.189818
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9962499999999999
==============================
Iteration 1
Current scale = 0.9962499999999999
Pressure = 30262.781340
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -42474.807200
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -7549.424170
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 30262.777360
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 10527.140590
New scale = 1.00125
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 20476.826770
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -50749.791000
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -15442.027170
New scale = 1.0012500000000002
==============================
Iteration 4
Current scale = 1.0012500000000002
Pressure = 20476.860100
Step reduced to 0.0025
New scale = 1.0037500000000001
==============================
Iteration 5
Current scale = 1.0037500000000001
Pressure = 2233.066500
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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 = 6608.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.3661378676434
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: 1.0037500000000001
==============================
Iteration 1
Current scale = 1.0037500000000001
Pressure = 45992.939280
New scale = 1.0137500000000002
==============================
Iteration 2
Current scale = 1.0137500000000002
Pressure = -20549.357700
Step reduced to 0.005
New scale = 1.0087500000000003
==============================
Iteration 3
Current scale = 1.0087500000000003
Pressure = 9837.259610
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 4
Current scale = 1.0112500000000002
Pressure = -5708.111082
Step reduced to 0.00125
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 1572.530990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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 = 9712.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9765.9603279307648
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 47707.021100
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -12477.136360
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 17045.297850
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 5306.660940
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -12476.787140
Step reduced to 0.00125
New scale = 1.0187500000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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 = 12767.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12749.813312505901
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 23086.035660
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = -29417.096440
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = -2709.869580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
    4400 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4570.87 K
Uncertainty = 15701.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15705.788186022604
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 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 24134.703600
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = -19622.346730
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = 4092.810620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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
    4400 |        1 |        0 |        1
    5200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4558.44 K
Uncertainty = 20839.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20856.949911032749
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 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 19533.604100
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = -17457.619659
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = 2084.662590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/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
    4400 |        1 |        0 |        1
    4800 |        1 |        0 |        1
    5200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 5007.34 K
Uncertainty = 19545.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 5007.3375123999995 19553.487447922122
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 1 0 1
4800 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 5200.0000000000000 K
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 3247.035340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 999.480470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -3266.966450
Converged!
Now running full trajectory...
Completed!
==============================
5200, 5200, 4
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1100 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 4115.033110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1200 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 30253.201400
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -24193.717700
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -3921.680317
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5200 1300 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 19425.852420
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = 3116.227124
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
    4400 |        1 |        0 |        1
    4800 |        4 |        0 |        4
    5200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4999.15 K
Uncertainty = 105.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4999.6804810504018 106.11695224226435
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 1 0 1
4800 4 0 4
5200 0 4 4
 current fit
           1   4999.6804810504018        106.11695224226435     
 possibilities:
 current fit
           0   4999.6804810504018        106.11695224226435     
 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  -11.081257        0.128615          1003.371149  12.111736            -1655.673841   -0.00000002   down        4.350e-09           P1 (1)
1500/1  -11.010629        0.190562          1486.638015  12.268359            -4955.367750   0.00000050    up          1.810e-08           P1 (1)
2000/1  -10.944022        0.258892          2019.708810  12.398257            -1540.522190   -0.00000052   down        7.930e-09           P1 (1)
2800/1  -10.819499        0.357767          2791.067065  12.629650            1978.786580    0.00000247    up          7.840e-09           P1 (1)
3600/1  -10.690713        0.460524          3592.709950  12.866117            4783.387354    -0.00000199   down        6.740e-08           P1 (1)
4400/1  -10.517951        0.567586          4427.939485  13.357614            -14647.951885  -0.00000472   down        4.410e-08                 
4800/1  -10.306582        0.614935          4797.322335  13.663076            5901.873622    0.00001724    up          2.680e-08           P1 (1)
4800/2  -10.280673        0.604255          4714.006725  13.695237            13739.407860   0.00002663    up          4.570e-07           P1 (1)
4800/3  -10.201383        0.615132          4798.859170  13.856555            4032.289692    0.00002697    up          1.390e-07           P1 (1)
4800/4  -10.415333        0.624265          4870.109425  13.604984            -14346.171790  -0.00000255   down        4.070e-08           P1 (1)
500/1   -11.146305        0.062796          489.895969   11.967123            827.240014     0.00000017    up          2.280e-09           P1 (1)
5200/1  -9.712241         0.642779          5014.541910  14.445669            53672.701890   0.00010274    up          1.280e-04           P1 (1)
5200/2  -9.684150         0.660107          5149.722100  14.670298            53696.991600   0.00010202    up          1.100e-04           P1 (1)
5200/3  -9.701961         0.661444          5160.152160  14.776952            35295.514150   0.00005866    up          1.430e-04           P1 (1)
5200/4  -9.632759         0.666654          5200.796420  15.141874            18809.530320   0.00003426    up          1.190e-04           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
    4400 |        1 |        0 |        1
    4800 |        4 |        0 |        4
    5200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4999.00 K
Uncertainty = 105.54 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/638a55ae-330f-46e4-80d4-0d29d3c1e320/C28Ta32/Dir_lammps/cost_table.out
Collected 63 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 63
Total wall time                 = 12:15:20
Total seconds                  = 44120
Total GPU hours                = 12.26
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4998.997819230641
STD_LMP = 105.5447046521601
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.30075000
  PBE_energy_eV_per_atom = -10.38638540
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.65013750
  PBE_energy_eV_per_atom = -9.80912214
DH_LMP_raw_PBE = 0.65061250 eV/atom
DH_LMP_PBE = 0.57818021 eV/atom
DH_PBE = 0.50483097 eV/atom
Cp_solid_PBE = 1.81080722e-04 eV/atom/K
Cp_liquid_PBE = 1.81080722e-04 eV/atom/K
Cp_avg_PBE = 1.81080722e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.57726326 eV/atom
MT_PBE = 4364.81375913 K
Submitted POSCAR
title                                   
    1.000000000000000     
     9.4309461693419507   -0.0338990780656401   -0.0211949631901015
    -0.0337798318041959    9.4358034035294569   -0.0046942733308719
    -0.0210960303213063   -0.0047059699804884    9.4213385743015809
   C    Ta
    28    32
Direct
     0.2529775750261179    0.0020810694015986    0.0022700902352072
     0.7533637111194773    0.0018666811985294    0.0020517247169135
     0.0031463522629192    0.2518526139743921    0.0018937492755091
     0.0030971984558487    0.7517663300998088    0.0020763801353242
     0.0046194501547412    0.0010720870185080    0.7486616031102111
     0.0039985422883040    0.9989637396357650    0.2561814493141677
     0.5034840751041927    0.7517231901411067    0.0014023803298931
     0.7521565368393458    0.5022521094846718    0.0011036533855733
     0.7515773891760943    0.7507787495689148    0.7495101616359746
     0.7523380603793749    0.7518085694171666    0.2547359010736744
     0.5021020637051350    0.0016822929432634    0.7506164997331523
     0.7509678071540983    0.2541761666166517    0.7519843505931045
     0.7525003318880709    0.0020442091126839    0.5020112363766406
     0.2566836878100168    0.7524363060443852    0.7461239485303315
     0.0030542790419188    0.5045009879781682    0.7495580295318938
     0.0033606317984269    0.2511338126156633    0.5018059640207364
     0.7508076763026348    0.5039023524418978    0.5032784230829872
     0.5016103187997460    0.0001156619577116    0.2561481963987907
     0.7534267244228356    0.2519052076923975    0.2512648826704494
     0.2533407397803291    0.7525379407418628    0.2562359447911255
     0.0032864668585786    0.5028310917639426    0.2527102277884365
     0.2551710844079337    0.5020795301031390    0.0002134522890890
     0.5030623171206478    0.2530977312638326    0.0004682559067020
     0.2545331268949011    0.2520382454103968    0.7505782646133186
     0.2553381576257983    0.5021234251547706    0.5027664424602702
     0.5029743055668806    0.2515865401196296    0.5015089950383671
     0.5032965028796834    0.5014434917911292    0.2521487565995555
     0.2530523456218723    0.2494231490816026    0.2540259307879827
     0.0013378082659507    0.0036080854631424    0.0022215912191285
     0.7528742213344962    0.7512503705454692    0.0013934081123416
     0.7541498733084435    0.0011574216355702    0.7535456484992972
     0.0031872199776901    0.7550956826748477    0.7621755867880856
     0.9924208192359769    0.0125692626415506    0.5021697516735446
     0.7549031273451110    0.7499985983463283    0.5024416624687268
     0.7536498050366820    0.0013743656415226    0.2504077820239571
     0.0040546570092909    0.7519989717592364    0.2421067649454974
     0.0023486813705853    0.5003294753272537    0.0041202545108975
     0.7527528636750546    0.2523918107307366    0.0016642526958919
     0.7636207113563633    0.5031846279418423    0.7514037218105870
     0.0038380512559571    0.2496318126193064    0.7533234115455388
     0.0029738152991813    0.4920496252048281    0.4992781440258315
     0.7528993531023921    0.2545466762242527    0.5022120530986165
     0.7553392203923096    0.5020939420714201    0.2514280943481431
     0.0034933292137612    0.2519248672296723    0.2500856267753801
     0.5047532722518862    0.0031431396629658    0.0028187438176771
     0.2535332662353756    0.7498213402501781    0.0020358391813981
     0.2512456038080605    0.0020955870153272    0.7616615337398078
     0.5025255527502108    0.7631965330174006    0.7609993603670187
     0.5128635977214014    0.0114902922318209    0.5008758456987831
     0.2528248506043201    0.7384836043902864    0.5016318524512966
     0.2525760953772753    0.0003772359468936    0.2424436927132463
     0.5035125159988061    0.7534555631186313    0.2425002828544775
     0.5036139725330980    0.5005466815644534    0.0113559023741980
     0.2535841866666187    0.2536810743974766    0.0011111780470578
     0.2424250102591441    0.5020938995045118    0.7532596450250416
     0.5027979086791935    0.2420598869655099    0.7528639763865346
     0.5054241594875858    0.4924836099290185    0.4913610495956394
     0.2542010523989283    0.2611757726775449    0.5023948128691513
     0.2516719031879372    0.5024106815699234    0.2504870832818463
     0.5028657799647070    0.2498767317480287    0.2504250141684714

Returned Output Files

No output files have been received yet.