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Job 00c351be-e0a2-4c1e-bbf2-6d508fb6a80c

Job Information

Name
W2C
MLP
Allegro-OAM-L
Space group
Pbcn (60)
Materials Project
mp-aaaaadag
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-2529716
Created
20260611 08:09:42
Updated
20260622 14:32:48

Melting Temperature

uMLIP: 3118 +/- 117 K
PBE Correction: 2982 K
Expt Correction: 3065 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:
   0.0000000000000000        0.0000000000000000        12.222068000000000     
   4.7563219999999999        10.474530000000000        0.0000000000000000     
  -9.5126439999999999        5.2372649999999998        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.222    11.504    10.859    85.587    90.000    90.000
In UNIT-cell, number of atoms:    8    4 total:    12
Inverse Matrix is:
   0.0000000000000000        4.2049297755702826E-002  -8.4098595511405652E-002
  -0.0000000000000000        7.6375741918730491E-002   3.8187870959365246E-002
   8.1819214227903170E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   80   40 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [80, 40]
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 = -16845.376400
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22151.917950
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 2174.220294
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 = 28228.815400
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -54988.324200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -15232.933100
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 28227.469000
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 6356.550570
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 = 19295.219384
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -58709.350200
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -20849.338900
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 18873.456534
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = -267.610641
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 30462.529100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -39431.189700
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -3197.674822
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/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 = 6628.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.7355955214744
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 = 82326.360000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -3448.799194
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/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 = 9712.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.7741984352142
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 = 67608.780260
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -7788.112690
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 37761.177200
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 18324.589600
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = 11727.956090
New scale = 1.0325000000000002
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/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 = 14311.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14321.257109753009
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -20128.156180
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 1004.034260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/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 = 14452.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14394.435823490385
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 16284.411300
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -43355.416700
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -16064.466950
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = -1624.670690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 15719.918240
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -50641.250500
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -30981.588400
New scale = 1.0200000000000007
==============================
Iteration 4
Current scale = 1.0200000000000007
Pressure = 2770.383299
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 9866.231430
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -48172.271700
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = -4440.907130
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 4318.600650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -5756.473344
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 28441.829800
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 22107.095200
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 5162.165150
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -1059.456050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -15995.138180
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 10105.755500
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 13022.544000
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -19043.659997
Step reduced to 0.00125
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = -21214.616236
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        4 |        0 |        4
    3200 |        1 |        3 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3186.26 K
Uncertainty = 10625.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3186.2592651790419 10614.320330755700
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
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
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 4544.709120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -7508.805520
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 31055.393400
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 16099.077900
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = 475.598741
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 6359.560210
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -44178.964300
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -11545.638748
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 6819.245490
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -5812.378592
Step reduced to 0.00125
New scale = 1.0337500000000004
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        1 |        3 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3116.44 K
Uncertainty = 117.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3117.5291996806668 116.32252201424556
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
 current fit
           1   3117.5291996806668        116.32252201424556     
 possibilities:
 current fit
           0   3117.5291996806668        116.32252201424556     
 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  -11.600854        0.129622          1006.994997  12.872046            4472.865962    -0.00000034   down        1.290e-09              
1500/1  -11.517091        0.196480          1526.392260  13.052077            -4173.476524   -0.00000181   down        1.080e-08              
2000/1  -11.420858        0.257691          2001.923775  13.227951            -4665.163966   0.00000095    up          6.770e-08              
2800/1  -11.241514        0.358118          2782.113630  13.469661            14963.933676   -0.00000848   down        7.070e-08              
2800/2  -11.254329        0.359154          2790.160530  13.438098            16972.996975   -0.00000882   down        5.480e-08              
2800/3  -11.237431        0.356487          2769.439315  13.476953            12671.767635   -0.00000745   down        1.180e-07              
2800/4  -11.210355        0.360308          2799.128575  13.601482            -4567.947593   -0.00001927   down        8.290e-08              
3200/1  -10.751923        0.409041          3177.716200  14.455605            2118.138092    0.00002213    up          2.440e-05              
3200/2  -11.123906        0.413724          3214.099045  13.713026            6249.543854    -0.00000772   down        2.290e-07              
3200/3  -10.889991        0.409198          3178.941170  14.197778            -6762.855027   0.00000724    up          6.950e-06              
3200/4  -10.765883        0.405116          3147.230290  14.428048            -4886.989468   0.00002253    up          3.050e-05              
3600/1  -10.677500        0.462836          3595.636925  14.789163            -11381.798392  0.00001377    up          5.110e-05              
3600/2  -10.636848        0.461748          3587.181120  14.909003            -17456.017515  0.00001975    up          3.280e-05              
3600/3  -10.655773        0.467479          3631.708200  14.847779            -17422.109280  0.00001357    up          2.970e-05              
3600/4  -10.656603        0.466649          3625.261480  14.835232            -9900.170365   0.00001160    up          4.870e-05              
500/1   -11.669055        0.064144          498.317220   12.758088            853.020019     0.00000016    up          5.050e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        1 |        3 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3117.23 K
Uncertainty = 116.41 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/00c351be-e0a2-4c1e-bbf2-6d508fb6a80c/W8C4/Dir_lammps/cost_table.out
Collected 73 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 73
Total wall time                 = 17:06:32
Total seconds                  = 61592
Total GPU hours                = 17.11
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3117.2321323714923
STD_LMP = 116.41075445711067
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -11.22012708
  PBE_energy_eV_per_atom = -11.24908794
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.80801111
  PBE_energy_eV_per_atom = -10.85075896
DH_LMP_raw_PBE = 0.41211597 eV/atom
DH_LMP_PBE = 0.31853041 eV/atom
DH_PBE = 0.30474342 eV/atom
Cp_solid_PBE = 1.96183016e-04 eV/atom/K
Cp_liquid_PBE = 3.88726736e-04 eV/atom/K
Cp_avg_PBE = 2.92454876e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.39832898 eV/atom
MT_PBE = 2982.30859540 K
Submitted POSCAR 
W8 C4
1.0
   4.7563219999999999    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.2372649999999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.1110340000000001
W C
8 4
direct
   0.2448050000000000    0.0811870000000000    0.8764200000000000 W
   0.7448050000000001    0.9188130000000000    0.6235800000000000 W
   0.2551950000000000    0.5811870000000000    0.6235800000000000 W
   0.7551949999999999    0.4188130000000000    0.8764200000000000 W
   0.2448050000000000    0.5811870000000000    0.1235800000000000 W
   0.7448050000000001    0.4188130000000000    0.3764200000000000 W
   0.2551950000000000    0.0811870000000000    0.3764200000000000 W
   0.7551949999999999    0.9188130000000000    0.1235800000000000 W
   0.5000000000000000    0.7500000000000000    0.8782500000000000 C
   0.0000000000000000    0.2500000000000000    0.6217500000000000 C
   0.5000000000000000    0.2500000000000000    0.1217500000000000 C
   0.0000000000000000    0.7500000000000000    0.3782500000000000 C

Returned Output Files

No output files have been received yet.