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Job 7eac7c04-ddad-4738-a824-df1aa92d0ea7

Job Information

Name
CrB2
MLP
MatterSim-v1.0.0-5M
Space group
P6/mmm (191)
Materials Project
mp-aaaaaaok
Status
Completed
Worker
sc046-949877
Created
20260810 12:03:07
Updated
20260919 20:50:43

Melting Temperature

uMLIP: 1904 +/- 46 K
PBE-corrected MT: 2115 ± 240 K
R2SCAN-corrected MT: 1749 ± 311 K unreliable
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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:
  -8.8778639999999989        0.0000000000000000        6.0637420000000004     
   4.4389319999999994       -7.6884570000000005        6.0637420000000004     
   4.4389319999999994        7.6884570000000005        6.0637420000000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.751    10.751    10.751    91.308    91.308    91.308
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.5093138019085084E-002   3.7546569009542542E-002   3.7546569009542542E-002
   0.0000000000000000       -6.5032554646530516E-002   6.5032554646530516E-002
   5.4971556067743864E-002   5.4971556067743864E-002   5.4971556067743864E-002
In SUPER-cell, number of atoms:   54  108 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps
['Cr', 'B']
elements: ['Cr', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 3132.439587
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 = 70376.839300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6743.218490
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 24745.233000
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 7382.146710
New scale = 1.01
==============================
Iteration 5
Current scale = 1.01
Pressure = -3217.411260
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 65123.332900
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 4220.497294
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 52102.385800
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 2966.279940
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/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 = 7263.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7254.8062024810806
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -19025.281000
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 5189.707510
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -4746.300106
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/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 = 6967.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6985.5740803361859
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -16394.538175
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 15533.780810
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 3124.575090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/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 = 6981.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6994.5766010973184
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 673.589526
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -11145.712190
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 24447.423030
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -1220.967560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 14101.950750
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -40473.230100
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -17363.495960
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 6384.319300
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = 1125.525740
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1903.7888313377218
STD_LMP = 45.607357411051915
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.62294921
  PBE_energy_eV_per_atom = -7.63315582
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 8.30224856e-03 eV/atom
  SEM_PBE_solid = 8.90071001e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.57997340
  PBE_energy_eV_per_atom = -7.59171519
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 1.04709924e-02 eV/atom
  SEM_PBE_liquid = 1.08103698e-02 eV/atom
DH_LMP_raw_PBE = 0.04297581 eV/atom
DH_LMP_PBE = -0.01385075 eV/atom
DH_PBE = -0.01538593 eV/atom
STD_DH_LMP_PBE = 1.33629717e-02 eV/atom
STD_DH_PBE = 1.40030973e-02 eV/atom
COV_DH_PBE_LMP = 1.86125262e-04 (eV/atom)^2
Cp_solid_PBE = 3.11648765e-04 eV/atom/K
Cp_liquid_PBE = 3.51327778e-04 eV/atom/K
Cp_avg_PBE = 3.31488272e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.04144063 eV/atom
MT_PBE = 2114.79987319 K
STD_PBE = 240.43019070 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1903.7888313377218
STD_LMP = 45.607357411051915
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.62294921
  R2SCAN_energy_eV_per_atom = -9.77164511
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 8.30224856e-03 eV/atom
  SEM_R2SCAN_solid = 8.68366726e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.57997340
  R2SCAN_energy_eV_per_atom = -9.72754420
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 1.04709924e-02 eV/atom
  SEM_R2SCAN_liquid = 1.08732209e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.04297581 eV/atom
DH_LMP_R2SCAN = -0.01385075 eV/atom
DH_R2SCAN = -0.01272566 eV/atom
STD_DH_LMP_R2SCAN = 1.33629717e-02 eV/atom
STD_DH_R2SCAN = 1.39152079e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.84671816e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.11648765e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.51327778e-04 eV/atom/K
Cp_avg_R2SCAN = 3.31488272e-04 eV/atom/K
DeltaT_R2SCAN = 171.43 K
DH_raw_R2SCAN = 0.04410090 eV/atom
MT_R2SCAN = 1749.14476812 K
STD_R2SCAN = 311.04564787 K
=== DFT corrections end ===
Pressure = 11141.620996
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -40131.551600
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -18514.632022
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 5193.986530
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = 1243.564629
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -6267.567988
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 20737.668130
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 7428.749830
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -4584.555450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -11484.363010
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 19304.101940
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 11603.765860
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -9988.313209
Step reduced to 0.00125
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 1668.502404
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1888.34 K
Uncertainty = 4576.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1888.3384154224200 4588.8273289229501
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
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
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3284.251780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2881.563640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5458.962793
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -43685.043200
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -19640.927630
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 6104.663300
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 5
Current scale = 1.0325000000000002
Pressure = -3257.683630
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1903.96 K
Uncertainty = 45.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1904.0192565704053 45.705930035904494
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 0 4 4
 current fit
           1   1904.0192565704053        45.705930035904494     
 possibilities:
 current fit
           0   1904.0192565704053        45.705930035904494     
 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  -7.826711         0.126904          984.809555   7.958977             -2527.955452  0.00000099    up          3.950e-09           P1 (1)
1500/1  -7.701823         0.193110          1498.585680  8.138011             6410.034545   -0.00000399   down        1.330e-06           P1 (1)
1750/1  -7.610298         0.224247          1740.219190  8.259238             14034.861205  -0.00000288   down        2.140e-06           P1 (1)
1750/2  -7.628638         0.223816          1736.878640  8.252014             7784.342187   -0.00000575   down        2.160e-06           P1 (1)
1750/3  -7.639276         0.228733          1775.033420  8.275624             3038.761275   -0.00000926   down        1.400e-06           P1 (1)
1750/4  -7.669455         0.222514          1726.775975  8.167248             18554.549050  -0.00000758   down        2.640e-06           P1 (1)
1875/1  -7.605704         0.244122          1894.454085  8.346103             -1951.600661  -0.00000877   down        4.390e-06           P1 (1)
1875/2  -7.603008         0.245595          1905.889090  8.277648             13943.303665  -0.00000593   down        1.590e-06           P1 (1)
1875/3  -7.592091         0.243849          1892.338970  8.293453             11343.305912  -0.00000533   down        1.640e-06           P1 (1)
1875/4  -7.576767         0.242794          1884.149635  8.363001             2119.335301   -0.00000552   down        2.460e-06           P1 (1)
2000/1  -7.568714         0.259390          2012.939605  8.415741             -1346.850938  -0.00001001   down        5.540e-06           P1 (1)
2000/2  -7.545082         0.258768          2008.115465  8.431464             4364.044838   -0.00000424   down        5.910e-06           P1 (1)
2000/3  -7.552677         0.256155          1987.839035  8.400071             8638.363745   -0.00000451   down        3.580e-06           P1 (1)
2000/4  -7.596633         0.258948          2009.512645  8.359490             -804.938715   -0.00001100   down        4.630e-06           P1 (1)
500/1   -7.929164         0.065680          509.698823   7.803707             -2089.686117  -0.00000016   down        1.060e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1903.79 K
Uncertainty = 45.61 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7eac7c04-ddad-4738-a824-df1aa92d0ea7/CrB2/Dir_lammps/cost_table.out
Collected 61 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 61
Total wall time                 = 3:35:13
Total seconds                  = 12913
Total GPU hours                = 3.59
====================================
Submitted POSCAR 
Cr1 B2
1.0
  -1.4796440000000000   -2.5628190000000002    0.0000000000000000
  -1.4796440000000000    2.5628190000000002    0.0000000000000000
   0.0000000000000000    0.0000000000000000   -3.0318710000000002
Cr B
1 2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Cr
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.