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Job 51bf0be5-525c-4cd1-8df5-1073b244c2e4

Job Information

Name
UC
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaadrt
Status
Completed
Worker
sc036-1864407
Created
20260919 18:09:25
Updated
20261015 15:09:38

Melting Temperature

uMLIP: 1775 +/- 36 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:
  -4.0000000000000001E-008  -4.0000000000000001E-008  -13.962148559999999     
  -14.106836260000000        2.8500107799999999       -2.0400000000364571E-006
   2.0152623400000000        14.250053780000000        2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.962    14.392    14.392    86.628    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   1.2083564854171992E-008  -6.8918516090089990E-002   1.3783703334090881E-002
   8.5443722822608254E-009   9.7465519884544650E-003   6.8225863338817166E-002
  -7.1622214568385967E-002   1.6952108437280669E-010  -2.3494827123629473E-010
In SUPER-cell, number of atoms:   96   96 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps
['U', 'C']
elements: ['U', 'C']
counts: [96, 96]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 = -17536.821680
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 853.982779
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 16450.500280
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -17959.321600
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = 2742.096260
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 20176.065970
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -11022.480566
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 4596.925750
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 23066.394000
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -3580.503740
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7254.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7261.2541229417548
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = -14757.869893
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1048.503924
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6978.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6976.0513514879867
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = -12103.223799
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4485.909039
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6993.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6980.2346158951113
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -501.894660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 2905.867190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -1112.917786
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1774.7759484846144
STD_LMP = 34.890837114568754
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 = 1774.7759484846144
STD_LMP = 34.890837114568754
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!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 6566.883580
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -20185.317480
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -10282.228100
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 7137.874010
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 5
Current scale = 1.0125000000000002
Pressure = -1938.543750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -2814.760090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -269.139970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        3 |        1 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1757.63 K
Uncertainty = 135.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1758.2646869584482 136.87876710694547
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 3 1 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 8407.818530
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -14407.749368
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -7757.239830
New scale = 1.0050000000000001
==============================
Iteration 4
Current scale = 1.0050000000000001
Pressure = 7450.067954
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 5
Current scale = 1.0075
Pressure = 3376.209510
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1f5-1073b244c2e4/UC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        1 |        0 |        1
    1750 |        3 |        1 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1769.27 K
Uncertainty = 62.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1769.0905537596329 62.711371429201023
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 3 1 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 3058.071577
Converged!
Now running full trajectoryCompleted!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = -441.318585
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 2311.502479
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1774.76 K
Uncertainty = 34.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1775.0219070716425 35.484186692496188
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 3 1 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1775.0219070716425        35.484186692496188     
 possibilities:
 current fit
           0   1775.0219070716425        35.484186692496188     
 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  -10.194504        0.128636          997.770498   15.092154            -4803.747181  -0.00000256   down        1.760e-07           P1 (1)
1500/1  -10.088796        0.193019          1497.160310  15.124675            5850.189805   -0.00000399   down        1.480e-06           P1 (1)
1625/1  -10.074033        0.210117          1629.777695  15.275726            2506.775262   -0.00000878   down        1.580e-06           P1 (1)
1625/2  -10.045731        0.210719          1634.445800  15.205881            5213.085767   -0.00000415   down        2.660e-06           P1 (1)
1625/3  -10.090290        0.209013          1621.216660  15.199239            10705.620880  -0.00001033   down        4.440e-07           P1 (1)
1625/4  -10.066883        0.211451          1640.127905  15.199786            6688.752353   -0.00000654   down        5.180e-07           P1 (1)
1750/1  -10.041608        0.225184          1746.645535  15.321955            4885.341285   -0.00000682   down        2.460e-06           P1 (1)
1750/2  -10.028387        0.226508          1756.919585  15.298081            2805.200658   -0.00000578   down        4.630e-06           P1 (1)
1750/3  -10.023777        0.227847          1767.305865  15.341154            2930.686371   -0.00000423   down        1.680e-06           P1 (1)
1750/4  -10.008990        0.225351          1747.941010  15.327823            2878.983232   -0.00000670   down        7.170e-07           P1 (1)
1875/1  -9.985197         0.242260          1879.100645  15.415329            3389.626417   -0.00000581   down        8.020e-06           P1 (1)
1875/2  -9.981445         0.243150          1886.004735  15.425618            3527.848733   -0.00000931   down        9.850e-06           P1 (1)
1875/3  -9.988593         0.242566          1881.470410  15.355319            3679.276788   -0.00000768   down        6.990e-06           P1 (1)
1875/4  -10.013041        0.244716          1898.149990  15.423353            6363.358194   -0.00000788   down        3.330e-06           P1 (1)
2000/1  -9.987937         0.257389          1996.447295  15.444815            4531.370344   -0.00000955   down        5.440e-06           P1 (1)
500/1   -10.327564        0.064199          497.960390   14.809862            1272.184873   0.00000022    up          1.070e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        3 |        1 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1774.78 K
Uncertainty = 34.89 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 48
Total wall time                 = 2:05:39
Total seconds                  = 7539
Total GPU hours                = 2.09
====================================
Submitted POSCAR 
U1 C1
1.0
   3.0228934900000000    0.0000000000000000    1.7452690799999999
   1.0076311700000000    2.8500107600000000    1.7452690799999999
   0.0000000100000000    0.0000000100000000    3.4905371399999998
U C
1 1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 U
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.