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Job 68376c8f-69f3-4d03-918f-1fadf0d4be45

Job Information

Name
Hf4C3N
MLP
MatterSim-v1.0.0-5M
Space group
R-3m (166)
Materials Project
mp-aaacrrgh
Status
Completed
Worker
sc036-1864407
Created
20260921 19:37:07
Updated
20261015 15:09:59

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:
  -1.2450068999999999       -1.6298155800000003        14.059595999999999     
   10.669753979999996       -11.408709060000000        1.7049999999999997E-004
   10.420752600000000        9.7788934800000007        2.8120897000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.208    15.621    14.565    90.095    87.057    88.628
In UNIT-cell, number of atoms:    4    3    1 total:     8
Inverse Matrix is:
  -9.9414100240528200E-003   4.4021373374213059E-002   4.9701367265906439E-002
  -9.2964598801510701E-003  -4.6482299400755371E-002   4.6482299400755357E-002
   6.9167802600644424E-002  -1.4901325869679503E-003   9.7894790819781311E-003
In SUPER-cell, number of atoms:  132   99   33 total:  264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [132, 99, 33]
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 = -5392.374330
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 24048.132300
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9150.863500
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5392.372850
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1830.791567
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 23695.270100
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35704.293300
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -6915.783600
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 23695.549800
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 8250.410750
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 22413.273500
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -33536.247600
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -7416.687780
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 19918.048700
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 2963.444090
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 88752.265900
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 38687.702900
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = 4249.573870
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 6638.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.1712093067945
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 70449.287900
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 31355.988400
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = 329.273108
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 9744.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9740.1944236989257
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: 1.0462500000000001
==============================
Iteration 1
Current scale = 1.0462500000000001
Pressure = 27055.563300
New scale = 1.0562500000000001
==============================
Iteration 2
Current scale = 1.0562500000000001
Pressure = -1624.874136
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 12729.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12768.852651464626
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: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = 31308.569500
New scale = 1.0662500000000001
==============================
Iteration 2
Current scale = 1.0662500000000001
Pressure = 7841.883700
New scale = 1.0762500000000002
==============================
Iteration 3
Current scale = 1.0762500000000002
Pressure = -21892.106880
Step reduced to 0.005
New scale = 1.0712500000000003
==============================
Iteration 4
Current scale = 1.0712500000000003
Pressure = -12312.961880
New scale = 1.0662500000000004
==============================
Iteration 5
Current scale = 1.0662500000000004
Pressure = 2650.796750
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 17721.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17767.290481503249
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: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -8738.591970
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -4229.061590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 17787.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17670.454351956767
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: 1.0562500000000001
==============================
Iteration 1
Current scale = 1.0562500000000001
Pressure = -11763.221440
Step reduced to 0.005
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 5664.806661
Step reduced to 0.0025
New scale = 1.0537500000000002
==============================
Iteration 3
Current scale = 1.0537500000000002
Pressure = 4862.966550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = 4768.917853
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0537500000000002
==============================
Iteration 1
Current scale = 1.0537500000000002
Pressure = 3197.934740
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: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = -1811.256033
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = 1295.936940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = -3490.708240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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          = 3797.43 K
Uncertainty = 105.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.8609609331661 105.68551106718552
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   3797.8609609331661        105.68551106718552     
 possibilities:
 current fit
           0   3797.8609609331661        105.68551106718552     
 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  -10.548785        0.129539          1004.062608  12.675493            -2824.302822   0.00000010    up          1.860e-09           P-1 (2)
1500/1  -10.480278        0.192502          1492.086340  12.805608            756.365870     -0.00000280   down        1.450e-09           P1 (1) 
2000/1  -10.394589        0.258281          2001.941800  12.919741            15240.207505   -0.00000718   down        8.290e-08           P1 (1) 
2800/1  -10.204376        0.363285          2815.824640  13.390848            4260.746431    -0.00004397   down        2.450e-07           P1 (1) 
3600/1  -9.920894         0.477470          3700.879000  14.461522            -39666.331700  -0.00004590   down        2.990e-06           P1 (1) 
3600/2  -9.977322         0.480064          3720.984710  14.319742            -42546.661150  -0.00004410   down        4.540e-07           P1 (1) 
3600/3  -9.933372         0.473330          3668.791730  14.355054            -28774.526800  -0.00003777   down        4.090e-07           P1 (1) 
3600/4  -9.910655         0.473226          3667.984945  14.392114            -28535.105900  -0.00003262   down        1.350e-06           P1 (1) 
4000/1  -9.567590         0.519925          4029.945225  15.185652            -1329.953945   -0.00000477   down        1.850e-05           P1 (1) 
4000/2  -9.597410         0.517326          4009.800240  15.110830            -6250.704155   -0.00000606   down        1.570e-05           P1 (1) 
4000/3  -9.560020         0.517290          4009.522335  15.128067            204.055233     0.00000701    up          2.500e-05           P1 (1) 
4000/4  -9.612115         0.516461          4003.100100  15.141888            -9882.877212   -0.00000927   down        1.600e-05           P1 (1) 
4400/1  -9.249291         0.559835          4339.288800  15.918577            20510.194795   0.00002762    up          6.130e-05           P1 (1) 
500/1   -10.613464        0.064026          496.262819   12.515561            461.052620     0.00000016    up          1.600e-09           P1 (1) 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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          = 3798.20 K
Uncertainty = 105.54 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/cost_table.out
Collected 52 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 52
Total wall time                 = 2:35:27
Total seconds                  = 9327
Total GPU hours                = 2.59
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3798.197386387649
STD_LMP = 105.53755757711527
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 = 3798.197386387649
STD_LMP = 105.53755757711527
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 ===
Submitted POSCAR 
Hf4 C3 N1
1.0
  10.6697539799999994   -1.6298155800000000    0.0001705000000000
  10.6697539799999994    1.6298155800000000    0.0001705000000000
  10.4207526000000001    0.0000000000000000    2.8120897000000000
Hf C N
4 3 1
direct
   0.8744525700000000    0.8744525700000000    0.8744525700000000 Hf
   0.1255474300000000    0.1255474300000000    0.1255474300000000 Hf
   0.3762118600000000    0.3762118600000000    0.3762118600000000 Hf
   0.6237881400000000    0.6237881400000000    0.6237881400000000 Hf
   0.2518287200000000    0.2518287200000000    0.2518287200000000 C
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C
   0.7481712800000000    0.7481712800000000    0.7481712800000000 C
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 N

Returned Output Files

No output files have been received yet.