SLUSCHI Job 2b401c9e-8c94-4655-90ea-3e5d1f6414a2

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.61244 ± 0.069 eV/atom 59.0915 ± 6.66 kJ/mol of atoms	0.000173994 ± 2.04e-05 eV/(atom K) 16.7878 ± 1.96 J/(mol of atoms K)
PBE	0.578356 ± 0.0675 eV/atom 55.8029 ± 6.51 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.7878 ± 1.96 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.61244 ± 0.069 eV/atom 59.0915 ± 6.66 kJ/mol of atoms	0.000173994 ± 2.04e-05 eV/(atom K) 16.7878 ± 1.96 J/(mol of atoms K)
R2SCAN	0.631782 ± 0.0735 eV/atom 60.9577 ± 7.09 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.7878 ± 1.96 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)	48.3105 J/(mol of atoms K) 0.000500703 eV/(atom K)	48.3105 J/(mol of atoms K) 0.000500703 eV/(atom K)
uMLIP (R2SCAN sample set)	48.3105 J/(mol of atoms K) 0.000500703 eV/(atom K)	48.3105 J/(mol of atoms K) 0.000500703 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]
14.4934 ± 0.163	15.7053 ± 0.312	1.21182 ± 0.329

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:
  -4.6616725172260001        2.3308362586130000        11.654181293065001     
  -9.3233450344520001        2.3308362586130000       -2.3308362586130000     
  -2.3308362586130000       -9.3233450344520001        2.3308362586130000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.767     9.889     9.889    93.185    82.583    80.088
In UNIT-cell, number of atoms:    4   12   16 total:    32
Inverse Matrix is:
  -1.3407205197071967E-002  -9.3850436379503771E-002  -2.6814410394143933E-002
   2.2345341995119946E-002   1.3407205197071970E-002  -9.8319504778527772E-002
   7.5974162783407809E-002  -4.0221615591215905E-002   8.9381367980479777E-003
In SUPER-cell, number of atoms:   12   36   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/2b401c9e-8c94-4655-90ea-3e5d1f6414a2/Nb4Zr12C16/Dir_lammps
['Nb', 'Zr', 'C']
elements: ['Nb', 'Zr', 'C']
counts: [12, 36, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -7456.45634
Pressure trial 2: scale=0.995
Pressure = 20466.8862
Pressure trial 3: scale=0.9974999999999999
Pressure = 6412.08804
Pressure trial 4: scale=0.9999999999999999
Pressure = -7456.43448
Pressure trial 5: scale=0.9987499999999999
Pressure = -537.375008
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9987499999999999
Pressure = 21955.6092
Pressure trial 2: scale=1.0087499999999998
Pressure = -35092.7109
Pressure trial 3: scale=1.00375
Pressure = -6221.342886
Pressure trial 4: scale=0.9987499999999999
Pressure = 21955.6867
Pressure trial 5: scale=1.00125
Pressure = 8041.25354
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.00125
Pressure = 36173.0445
Pressure trial 2: scale=1.01125
Pressure = -22865.2271
Pressure trial 3: scale=1.00625
Pressure = 21346.4614
Pressure trial 4: scale=1.00875
Pressure = -11179.14798
Pressure trial 5: scale=1.0075
Pressure = -2434.483462
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0075
Pressure = 97906.264
Pressure trial 2: scale=1.0175
Pressure = 47584.1908
Pressure trial 3: scale=1.0275
Pressure = 7899.399538
Pressure trial 4: scale=1.0375
Pressure = -35160.5886
Pressure trial 5: scale=1.0325000000000002
Pressure = -10539.90231
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.8545141818586
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0325000000000002
Pressure = 31640.4072
Pressure trial 2: scale=1.0425000000000002
Pressure = 1247.9858
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9766.1265273823192
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0425000000000002
Pressure = 30552.4195
Pressure trial 2: scale=1.0525000000000002
Pressure = 1934.8703
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14278.095287637309
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0425000000000002
Pressure = 10753.606438
Pressure trial 2: scale=1.0525000000000002
Pressure = -12863.560695
Pressure trial 3: scale=1.0475000000000003
Pressure = -4135.455091
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13784.606295408877
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0475000000000003
Pressure = 5767.24203
Pressure trial 2: scale=1.0575000000000003
Pressure = -27776.13641
Pressure trial 3: scale=1.0525000000000004
Pressure = -14136.05257
Pressure trial 4: scale=1.0475000000000005
Pressure = 3879.81559
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0475000000000005
Pressure = 385.060663
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0475000000000005
Pressure = 364.463004
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0525000000000002
Pressure = 4511.53754
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0525000000000002
Pressure = 2031.81003
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0525000000000002
Pressure = -879.4748
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10260.654574338765
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
=== 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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0525000000000002
Pressure = 7735.00278
Pressure trial 2: scale=1.0625000000000002
Pressure = -8926.623386
Pressure trial 3: scale=1.0575000000000003
Pressure = -4309.84703
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10854.233732695571
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0575000000000003
Pressure = -3132.470121
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0575000000000003
Pressure = 335.112158
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0575000000000003
Pressure = 3755.572467
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3519.8975331542670 110.41578340913371
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
 current fit
           1   3519.8975331542670        110.41578340913371     
 possibilities:
 current fit
           0   3519.8975331542670        110.41578340913371     
 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  -9.690237         0.128231          997.234186   12.972849            1227.400719    0.00000020    up          0.00000000e+00      P1 (1)  solid   solid       solid        1.85322943e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -9.617478         0.189061          1470.300740  13.144116            507.285828     0.00000126    up          2.73979326e-08      P1 (1)  solid   solid       solid        0.00000000e+00   4.62199108e-08    Both original halves agree  11100         RESOLVED   
2000/1  -9.454831         0.259996          2021.946305  13.506972            12968.724130   -0.00001931   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -9.333619         0.368992          2869.594160  13.855837            -78.474666     -0.00003481   down        6.50816272e-09      P1 (1)  solid   solid       solid        1.01350385e-07   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3200/1  -9.043626         0.418364          3253.552190  14.695639            -7686.415475   -0.00001295   down        0.00000000e+00      P1 (1)  solid   solid       solid        5.19242657e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3200/2  -9.273700         0.417603          3247.630915  13.957875            5718.754769    -0.00002517   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21200         RESOLVED   
3200/3  -9.155272         0.420175          3267.632350  14.586406            -27563.229400  -0.00004130   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
3200/4  -9.324023         0.415643          3232.390165  13.790528            11895.055880   -0.00002802   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
3600/1  -8.595136         0.453452          3526.427455  15.733025            7140.533356    0.00001336    up          1.77086355e-05      P1 (1)  liquid  liquid      liquid       2.22241773e-05   1.31930936e-05    Both original halves agree  21100         RESOLVED   
3600/2  -8.523436         0.459883          3576.437230  16.028820            7972.667732    0.00000889    up          3.90812241e-05      P1 (1)  liquid  liquid      liquid       3.53887552e-05   3.70890338e-05    Both original halves agree  41200         RESOLVED   
3600/3  -9.004113         0.457916          3561.138325  14.899676            -18269.684080  -0.00000457   down        0.00000000e+00      P1 (1)  solid   solid       solid        3.19844549e-08   0.00000000e+00    Both original halves agree  31300         RESOLVED   
3600/4  -8.641872         0.457556          3558.341300  15.618862            13467.414194   0.00000381    up          3.71968773e-05      P1 (1)  liquid  liquid      liquid       2.15922841e-05   5.28014704e-05    Both original halves agree  41400         RESOLVED   
4000/1  -8.478724         0.502288          3906.212945  15.864822            19302.756277   0.00004468    up          4.43248547e-05      P1 (1)  liquid  liquid      liquid       5.09990965e-05   3.76506128e-05    Both original halves agree  11100         RESOLVED   
4000/2  -8.455040         0.513371          3992.403360  16.063230            14038.002892   0.00003826    up          7.13638684e-05      P1 (1)  liquid  liquid      liquid       8.14226492e-05   6.13050877e-05    Both original halves agree  11200         RESOLVED   
4000/3  -8.385877         0.515558          4009.411050  16.975574            1257.979204    0.00000984    up          8.67146126e-05      P1 (1)  liquid  liquid      liquid       8.86957444e-05   8.33977536e-05    Both original halves agree  21300         RESOLVED   
4000/4  -8.464634         0.502670          3909.186530  16.034451            20465.450565   0.00004232    up          1.03621320e-04      P1 (1)  liquid  liquid      liquid       9.18980875e-05   9.44837703e-05    Both original halves agree  11400         RESOLVED   
500/1   -9.756592         0.064195          499.233425   12.829891            574.292168     -0.00000005   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/2b401c9e-8c94-4655-90ea-3e5d1f6414a2/Nb4Zr12C16/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 59
Total wall time                 = 2:38:50
Total seconds                  = 9530
Total GPU hours                = 2.65
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3519.897533154267
STD_LMP = 110.41578340913371
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.18344885
  PBE_energy_eV_per_atom = -9.28410978
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 5.92199694e-02 eV/atom
  SEM_PBE_solid = 5.69302848e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.57100885
  PBE_energy_eV_per_atom = -8.70575362
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 3.54906084e-02 eV/atom
  SEM_PBE_liquid = 3.62297091e-02 eV/atom
DH_LMP_raw_PBE = 0.61244000 eV/atom
DH_LMP_PBE = 0.61244000 eV/atom
DH_PBE = 0.57835617 eV/atom
STD_DH_LMP_PBE = 6.90404813e-02 eV/atom
STD_DH_PBE = 6.74807317e-02 eV/atom
COV_DH_PBE_LMP = 4.65199353e-03 (eV/atom)^2
Cp_solid_PBE = 5.00702799e-04 eV/atom/K
Cp_liquid_PBE = 5.00702799e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.57835617 eV/atom
MT_PBE = 3324.00634143 K
STD_PBE = 107.12384853 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3519.897533154267
STD_LMP = 110.41578340913371
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.18344885
  R2SCAN_energy_eV_per_atom = -16.91607690
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 5.92199694e-02 eV/atom
  SEM_R2SCAN_solid = 6.19670790e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.57100885
  R2SCAN_energy_eV_per_atom = -16.28429448
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 3.54906084e-02 eV/atom
  SEM_R2SCAN_liquid = 3.94673352e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.61244000 eV/atom
DH_LMP_R2SCAN = 0.61244000 eV/atom
DH_R2SCAN = 0.63178242 eV/atom
STD_DH_LMP_R2SCAN = 6.90404813e-02 eV/atom
STD_DH_R2SCAN = 7.34682886e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.06442619e-03 (eV/atom)^2
Cp_solid_R2SCAN = 5.00702799e-04 eV/atom/K
Cp_liquid_R2SCAN = 5.00702799e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.63178242 eV/atom
MT_R2SCAN = 3631.06488421 K
STD_R2SCAN = 116.94600346 K
=== DFT corrections end ===

Submitted POSCAR

NbZr3C4 ATAT rocksalt B1 SQS; 25% Nb, 75% Zr, full C
1.0
2.330836258613 2.330836258613 -4.661672517226
0.000000000000 -6.992508775839 -2.330836258613
-9.323345034452 2.330836258613 -2.330836258613
Nb Zr C
4 12 16
Direct
0.000000000000 0.750000000000 0.250000000000
0.250000000000 0.187500000000 0.312500000000
0.250000000000 0.937500000000 0.562500000000
0.000000000000 0.500000000000 0.500000000000
0.750000000000 0.312500000000 0.187500000000
0.000000000000 0.000000000000 0.000000000000
0.750000000000 0.562500000000 0.937500000000
0.750000000000 0.812500000000 0.687500000000
0.500000000000 0.625000000000 0.375000000000
0.500000000000 0.875000000000 0.125000000000
0.250000000000 0.437500000000 0.062500000000
0.250000000000 0.687500000000 0.812500000000
0.000000000000 0.250000000000 0.750000000000
0.750000000000 0.062500000000 0.437500000000
0.500000000000 0.125000000000 0.875000000000
0.500000000000 0.375000000000 0.625000000000
0.125000000000 0.218750000000 0.531250000000
0.875000000000 0.781250000000 0.468750000000
0.125000000000 0.468750000000 0.281250000000
0.875000000000 0.031250000000 0.218750000000
0.875000000000 0.281250000000 0.968750000000
0.625000000000 0.093750000000 0.656250000000
0.375000000000 0.656250000000 0.593750000000
0.625000000000 0.343750000000 0.406250000000
0.375000000000 0.906250000000 0.343750000000
0.375000000000 0.156250000000 0.093750000000
0.125000000000 0.718750000000 0.031250000000
0.375000000000 0.406250000000 0.843750000000
0.125000000000 0.968750000000 0.781250000000
0.875000000000 0.531250000000 0.718750000000
0.625000000000 0.593750000000 0.156250000000
0.625000000000 0.843750000000 0.906250000000

Returned Output Files

No output files have been received yet.

Job 2b401c9e-8c94-4655-90ea-3e5d1f6414a2

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files