SLUSCHI Job c121dd4b-6f11-4d40-948b-6503ccb94db2

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.711647 ± 0.0294 eV/atom 68.6635 ± 2.84 kJ/mol of atoms	0.000187408 ± 9.34e-06 eV/(atom K) 18.0821 ± 0.901 J/(mol of atoms K)
PBE	0.665587 ± 0.0289 eV/atom 64.2194 ± 2.79 kJ/mol of atoms	Inherited from matched uMLIP estimate 18.0821 ± 0.901 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.711647 ± 0.0294 eV/atom 68.6635 ± 2.84 kJ/mol of atoms	0.000187408 ± 9.34e-06 eV/(atom K) 18.0821 ± 0.901 J/(mol of atoms K)
R2SCAN	0.711953 ± 0.0322 eV/atom 68.693 ± 3.11 kJ/mol of atoms	Inherited from matched uMLIP estimate 18.0821 ± 0.901 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 ΔH_uMLIP/T_m,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	C_p,solid	C_p,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

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
13.9274 ± 0.112	17.4453 ± 0.8	3.51787 ± 0.808

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:
   5.6197805700000005       -4.9999999999999998E-008  -12.978320510000001     
   12.176192010000001       -5.2983798799999997        4.8668759099999992     
  -4.6831488300000004       -13.245949679999999       -1.6222980699999994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.143    14.143    14.143    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.5854985493691803E-002   6.0835161550664013E-002  -2.4334064754603313E-002
  -1.0753955960009440E-003  -2.4734757942571461E-002  -6.5600872502079424E-002
  -6.5856029227555984E-002   2.6342411549209809E-002  -1.0536964387004332E-002
In SUPER-cell, number of atoms:  117  117 total:  234
POSCAR_STRCT atoms = 234
Accepted radius = 14 with 234 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c121dd4b-6f11-4d40-948b-6503ccb94db2/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -5116.68993
Pressure trial 2: scale=0.995
Pressure = 24008.4335
Pressure trial 3: scale=0.9974999999999999
Pressure = 9257.37126
Pressure trial 4: scale=0.9999999999999999
Pressure = -5116.65899
Pressure trial 5: scale=0.9987499999999999
Pressure = 2021.263439
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9987499999999999
Pressure = 26695.6979
Pressure trial 2: scale=1.0087499999999998
Pressure = -31716.4727
Pressure trial 3: scale=1.00375
Pressure = -3187.618891
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.00375
Pressure = 26471.5055
Pressure trial 2: scale=1.01375
Pressure = -29912.4325
Pressure trial 3: scale=1.00875
Pressure = -3184.48562
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.00875
Pressure = 27770.6825
Pressure trial 2: scale=1.01875
Pressure = -14033.42014
Pressure trial 3: scale=1.0137500000000002
Pressure = 6224.783026
Pressure trial 4: scale=1.01625
Pressure = -9730.81253
Pressure trial 5: scale=1.0150000000000001
Pressure = -3076.532
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 6627.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.0579245642093
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 153813.578
Pressure trial 2: scale=1.0250000000000001
Pressure = 98662.9612
Pressure trial 3: scale=1.0350000000000001
Pressure = 53246.36187
Pressure trial 4: scale=1.0450000000000002
Pressure = 30622.21
Pressure trial 5: scale=1.0550000000000002
Pressure = 1511.21112
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 9747.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9754.4207111826272
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0550000000000002
Pressure = 39562.1548
Pressure trial 2: scale=1.0650000000000002
Pressure = 11820.06983
Pressure trial 3: scale=1.0750000000000002
Pressure = -8919.227077
Pressure trial 4: scale=1.0700000000000003
Pressure = -854.647026
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 12771.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12773.140245165376
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0700000000000003
Pressure = 37358.0841
Pressure trial 2: scale=1.0800000000000003
Pressure = 4696.45796
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 17741.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17727.456232215554
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0800000000000003
Pressure = 1343.08988
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 17750.58 K
==================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17734.493338662043
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 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0700000000000003
Pressure = -709.90811
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0700000000000003
Pressure = -1684.03877
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0700000000000003
Pressure = 1151.49655
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 resolved; 4/8 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0800000000000003
Pressure = -4169.60768
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0800000000000003
Pressure = -6027.58917
Pressure trial 2: scale=1.0750000000000004
Pressure = 7472.067505
Pressure trial 3: scale=1.0775000000000003
Pressure = -334.595129
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0775000000000003
Pressure = 1942.92202
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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          = 3798.11 K
Uncertainty = 105.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.5183948879849 105.52567666711396
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   3797.5183948879849        105.52567666711396     
 possibilities:
 current fit
           0   3797.5183948879849        105.52567666711396     
 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      phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -9.987713         0.129301          1002.455670  12.683896            -504.717682    -0.00000014   down        1.44594173e-09      P1 (1)   solid   solid       solid        2.51956434e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -9.921354         0.193876          1503.098090  12.866822            -825.089392    0.00000012    up          9.03523844e-09      P1 (1)   solid   solid       solid        0.00000000e+00   2.25406560e-08    Both original halves agree  11100         RESOLVED   
2000/1  -9.852444         0.258517          2004.260550  13.035690            2313.402815    -0.00000058   down        0.00000000e+00      P1 (1)   solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -9.692677         0.369370          2863.688385  13.369802            17720.096050   -0.00003230   down        9.26254038e-07      P1 (1)   solid   solid       solid        2.04846897e-07   1.63523416e-06    Both original halves agree  11100         RESOLVED   
3600/1  -9.573128         0.461733          3579.771095  13.735710            13889.357341   -0.00001766   down        6.64647880e-08      P1 (1)   solid   solid       solid        4.56518164e-09   9.80175073e-08    Both original halves agree  31100         RESOLVED   
3600/2  -9.595206         0.462824          3588.231910  13.632588            22424.126800   -0.00001964   down        1.15690470e-08      P1 (1)   solid   solid       solid        4.73585854e-08   0.00000000e+00    Both original halves agree  31200         RESOLVED   
3600/3  -9.478630         0.472111          3660.231770  14.292929            -22036.062385  -0.00001800   down        1.11454407e-06      P1 (1)   solid   solid       solid        8.05531348e-08   2.14853500e-06    Both original halves agree  21300         RESOLVED   
3600/4  -9.536091         0.470128          3644.856985  13.811621            17655.020740   -0.00002217   down        1.02155135e-06      P1 (1)   solid   solid       solid        2.26100396e-07   1.81700231e-06    Both original halves agree  21400         RESOLVED   
4000/1  -8.892788         0.506166          3924.254390  16.727142            27946.199450   0.00002994    up          7.88275610e-05      P1 (1)   liquid  liquid      liquid       7.91073992e-05   7.85477228e-05    Both original halves agree  11100         RESOLVED   
4000/2  -8.907861         0.510789          3960.093735  16.594899            36568.347350   0.00002935    up          7.12580277e-05      P1 (1)   liquid  liquid      liquid       6.74600805e-05   7.50559748e-05    Both original halves agree  11200         RESOLVED   
4000/3  -8.800666         0.508840          3944.990825  18.303402            -3037.790728   0.00000883    up          1.14358394e-04      P1 (1)   liquid  liquid      liquid       1.09454332e-04   1.19262456e-04    Both original halves agree  31300         RESOLVED   
4000/4  -8.826411         0.513427          3980.550650  18.043177            -314.060960    0.00000283    up          1.21042433e-04      P1 (1)   liquid  liquid      liquid       1.24463898e-04   1.17620968e-04    Both original halves agree  51400         RESOLVED   
4400/1  -8.804964         0.563000          4364.883220  17.361603            21528.600405   0.00001575    up          1.36846622e-04      P1 (1)   liquid  liquid      liquid       1.46101543e-04   1.27591700e-04    Both original halves agree  11100         RESOLVED   
500/1   -10.051499        0.064532          500.310556   12.500589            627.913413     0.00000002    up          1.31111466e-08      P-1 (2)  solid   solid       solid        3.63209326e-09   2.10965480e-08    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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          = 3797.32 K
Uncertainty = 105.57 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c121dd4b-6f11-4d40-948b-6503ccb94db2/ZrN/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 50
Total wall time                 = 3:23:43
Total seconds                  = 12223
Total GPU hours                = 3.40
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.317144632023
STD_LMP = 105.56745693102096
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.55300983
  PBE_energy_eV_per_atom = -9.68188280
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.28258614e-02 eV/atom
  SEM_PBE_solid = 2.24271644e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.84136261
  PBE_energy_eV_per_atom = -9.01629532
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.85803355e-02 eV/atom
  SEM_PBE_liquid = 1.82436727e-02 eV/atom
DH_LMP_raw_PBE = 0.71164722 eV/atom
DH_LMP_PBE = 0.71164722 eV/atom
DH_PBE = 0.66558748 eV/atom
STD_DH_LMP_PBE = 2.94321052e-02 eV/atom
STD_DH_PBE = 2.89103666e-02 eV/atom
COV_DH_PBE_LMP = 8.50185491e-04 (eV/atom)^2
DH_raw_PBE = 0.66558748 eV/atom
MT_PBE = 3551.54446081 K
STD_PBE = 99.20041260 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.317144632023
STD_LMP = 105.56745693102096
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.55300983
  R2SCAN_energy_eV_per_atom = -17.37582393
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.28258614e-02 eV/atom
  SEM_R2SCAN_solid = 2.44911079e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.84136261
  R2SCAN_energy_eV_per_atom = -16.66387073
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.85803355e-02 eV/atom
  SEM_R2SCAN_liquid = 2.09402262e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.71164722 eV/atom
DH_LMP_R2SCAN = 0.71164722 eV/atom
DH_R2SCAN = 0.71195320 eV/atom
STD_DH_LMP_R2SCAN = 2.94321052e-02 eV/atom
STD_DH_R2SCAN = 3.22227783e-02 eV/atom
COV_DH_R2SCAN_LMP = 9.46653192e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.71195320 eV/atom
MT_R2SCAN = 3798.94985191 K
STD_R2SCAN = 107.10938470 K
=== DFT corrections end ===

Submitted POSCAR

Zr1 N1
1.0
   2.8098903100000001    0.0000000000000000    1.6222919700000000
   0.9366297700000000    2.6491899399999999    1.6222919700000000
   0.0000000100000000    0.0000000100000000    3.2445808899999999
Zr N
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Zr
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 N

Returned Output Files

No output files have been received yet.

Job c121dd4b-6f11-4d40-948b-6503ccb94db2

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files