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Job e98ca468-543d-4ed7-95fb-2367b3b394a2

Job Information

Name
Hf2CN
MLP
MatterSim-v1.0.0-5M
Space group
R-3m (166)
Materials Project
mp-aaacrqle
Status
Completed
Worker
sc036-1864407
Created
20260923 12:26:01
Updated
20261015 15:12:04

Melting Temperature

uMLIP: 3798 +/- 106 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -2.4397014499999976        4.8530344200000002        13.795428599999999     
  -9.7533533400000003        9.7060688400000004       -5.5187042599999998     
  -10.729233920000000       -9.7060688400000004       -5.3282000000000004E-004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.826    14.825    14.468    87.210    95.601    91.364
In UNIT-cell, number of atoms:    2    1    1 total:     4
Inverse Matrix is:
  -1.6949178090663122E-002  -4.2363945842292451E-002  -5.0838534887624007E-002
   1.8732422447786990E-002   4.6831056119467473E-002  -4.6831056119467467E-002
   6.2900544802704433E-002  -2.3966497668067344E-002   7.4837747332848733E-003
In SUPER-cell, number of atoms:  132   66   66 total:  264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [132, 66, 66]
solid atom IDs: 1:264
liquid atom IDs: 265:528
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 = -4612.298180
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 = 17707.424400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -41271.491000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13015.723850
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 17707.118100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2045.671425
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 30514.286700
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -26948.212900
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 116.186847
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 49731.157800
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -10614.883914
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 9428.420141
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 8584.334110
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = -11136.541539
Step reduced to 0.00125
New scale = 1.0162500000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/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 = 6610.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6645.6105413737387
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: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 129429.446400
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 77952.713000
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = 44886.245600
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = -505.608198
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/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 = 9758.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9727.7232762113745
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 40538.745300
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 13843.359610
New scale = 1.0662500000000004
==============================
Iteration 3
Current scale = 1.0662500000000004
Pressure = -12533.389600
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 4
Current scale = 1.0612500000000005
Pressure = -3118.378279
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/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 = 12746.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12744.787616781687
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: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = 33557.621400
New scale = 1.0712500000000005
==============================
Iteration 2
Current scale = 1.0712500000000005
Pressure = 2314.307932
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/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 = 17715.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17732.454612488738
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: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -13573.149600
Step reduced to 0.005
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = 1838.629940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/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 = 17777.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17717.082569914193
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: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = -6409.078173
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = 6098.267149
Step reduced to 0.0025
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = 5923.198873
New scale = 1.0612500000000005
==============================
Iteration 4
Current scale = 1.0612500000000005
Pressure = -2340.760030
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3797.814129681352
STD_LMP = 105.2741290789962
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 3797.814129681352
STD_LMP = 105.2741290789962
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = -9679.985180
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = 1906.516510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 3227.114370
Converged!
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: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = -175.558520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = -4058.302280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = -9789.628431
Step reduced to 0.005
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = 4193.461840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/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          = 3797.72 K
Uncertainty = 105.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.5188634471560 105.77545787535068
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   3797.5188634471560        105.77545787535068     
 possibilities:
 current fit
           0   3797.5188634471560        105.77545787535068     
 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  -10.663683        0.129810          1006.160597  12.439987            -236.923752    -0.00000028   down        3.850e-09           P1 (1)
1500/1  -10.598426        0.195820          1517.805390  12.594169            -1335.461902   -0.00000048   down        6.860e-09           P1 (1)
2000/1  -10.493208        0.258916          2006.864395  12.776073            7304.514663    -0.00000116   down        7.480e-08           P1 (1)
2800/1  -10.375597        0.364346          2824.051055  13.025717            11828.620052   -0.00004162   down        2.520e-07           P1 (1)
3600/1  -9.988968         0.469380          3638.171015  14.445999            -42222.879350  -0.00003846   down        2.830e-06           P1 (1)
3600/2  -10.062691        0.476253          3691.445850  14.131809            -32876.108050  -0.00003852   down        1.170e-06           P1 (1)
3600/3  -10.068138        0.474060          3674.444695  14.200213            -43110.177300  -0.00003534   down        1.260e-06           P1 (1)
3600/4  -9.965681         0.472021          3658.641275  14.481443            -35911.033000  -0.00002470   down        5.970e-07           P1 (1)
4000/1  -9.691503         0.511547          3965.005475  15.193770            -6507.451265   -0.00000388   down        1.770e-05           P1 (1)
4000/2  -9.787889         0.523130          4054.792860  14.960948            -16273.868490  -0.00001796   down        1.460e-05           P1 (1)
4000/3  -9.759862         0.517368          4010.125805  15.035498            -13541.639305  -0.00000649   down        7.930e-06           P1 (1)
4000/4  -9.755749         0.516571          4003.952460  15.004148            -11413.464350  -0.00000389   down        1.250e-05           P1 (1)
4400/1  -9.354069         0.562154          4357.268050  15.846549            36685.446700   0.00004104    up          4.860e-05           P1 (1)
500/1   -10.727280        0.064439          499.466985   12.283186            1687.268016    -0.00000002   down        2.290e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/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          = 3797.81 K
Uncertainty = 105.27 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/cost_table.out
Collected 51 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 51
Total wall time                 = 2:42:53
Total seconds                  = 9773
Total GPU hours                = 2.71
====================================
Submitted POSCAR 
Hf2 C1 N1
1.0
   5.3646169600000002   -1.6176781400000000    0.0002664100000000
   5.3646169600000002    1.6176781400000000    0.0002664100000000
   4.8766766700000002    0.0000000000000000    2.7593521299999999
Hf C N
2 1 1
direct
   0.7486446800000000    0.7486446800000000    0.7486446800000000 Hf
   0.2513553200000000    0.2513553200000000    0.2513553200000000 Hf
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 C
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.