SLUSCHI Job ef083503-f5a4-4ab0-86f7-2b464c1cb045

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.865967 ± 0.0358 eV/atom 83.5531 ± 3.46 kJ/mol of atoms	0.000221095 ± 1.13e-05 eV/(atom K) 21.3324 ± 1.09 J/(mol of atoms K)
PBE	0.819221 ± 0.0338 eV/atom 79.0428 ± 3.27 kJ/mol of atoms	Inherited from matched uMLIP estimate 21.3324 ± 1.09 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.865967 ± 0.0358 eV/atom 83.5531 ± 3.46 kJ/mol of atoms	0.000221095 ± 1.13e-05 eV/(atom K) 21.3324 ± 1.09 J/(mol of atoms K)
R2SCAN	0.899373 ± 0.0378 eV/atom 86.7763 ± 3.64 kJ/mol of atoms	Inherited from matched uMLIP estimate 21.3324 ± 1.09 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)	12.8651 J/(mol of atoms K) 0.000133337 eV/(atom K)	12.8651 J/(mol of atoms K) 0.000133337 eV/(atom K)
uMLIP (R2SCAN sample set)	12.8651 J/(mol of atoms K) 0.000133337 eV/(atom K)	12.8651 J/(mol of atoms K) 0.000133337 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]
13.686 ± 0.116	15.6682 ± 0.374	1.98217 ± 0.382

SLUSCHI Output

Download SLUSCHI.out

=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.5926571114000003        6.8889856671000000       -11.481642778500001     
   0.0000000000000000       -13.777971334200000       -4.5926571114000003     
  -13.777971334200000       -2.2963285557000002        6.8889856671000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.156    14.523    15.574    90.000    98.251   101.841
In UNIT-cell, number of atoms:   12    4   16 total:    32
Inverse Matrix is:
  -3.4021699467210953E-002  -6.8043398934421887E-003  -6.1239059040979725E-002
   2.0413019680326574E-002  -6.1239059040979725E-002  -6.8043398934421922E-003
  -6.1239059040979711E-002  -3.4021699467210953E-002   2.0413019680326574E-002
In SUPER-cell, number of atoms:   96   32  128 total:  256
POSCAR_STRCT atoms = 256
Accepted radius = 14 with 256 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ef083503-f5a4-4ab0-86f7-2b464c1cb045/Hf12Ta4C16/Dir_lammps
['Hf', 'Ta', 'C']
elements: ['Hf', 'Ta', 'C']
counts: [96, 32, 128]
solid atom IDs: 1:256
liquid atom IDs: 257:512
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 ...
Pressure trial 1: scale=1.0
Pressure = -7591.73021
Pressure trial 2: scale=0.995
Pressure = 23112.2941
Pressure trial 3: scale=0.9974999999999999
Pressure = 7580.41917
Pressure trial 4: scale=0.9999999999999999
Pressure = -7591.73205
Pressure trial 5: scale=0.9987499999999999
Pressure = -52.404376
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9987499999999999
Pressure = 21326.0605
Pressure trial 2: scale=1.0087499999999998
Pressure = -40936.2373
Pressure trial 3: scale=1.00375
Pressure = -10190.77851
Pressure trial 4: scale=0.9987499999999999
Pressure = 21325.8167
Pressure trial 5: scale=1.00125
Pressure = 5407.79792
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.00125
Pressure = 32262.9389
Pressure trial 2: scale=1.01125
Pressure = -26306.9143
Pressure trial 3: scale=1.00625
Pressure = 859.478379
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.00625
Pressure = 96889.9691
Pressure trial 2: scale=1.01625
Pressure = 39226.0438
Pressure trial 3: scale=1.02625
Pressure = -4739.46461
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
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 = 6615.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.1623064694795
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 ...
Pressure trial 1: scale=1.02625
Pressure = 56490.6969
Pressure trial 2: scale=1.0362500000000001
Pressure = 24304.2011
Pressure trial 3: scale=1.0462500000000001
Pressure = -14726.3987
Pressure trial 4: scale=1.0412500000000002
Pressure = 2083.503741
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
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 = 9719.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9735.5975940430126
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 ...
Pressure trial 1: scale=1.0412500000000002
Pressure = 36989.22101
Pressure trial 2: scale=1.0512500000000002
Pressure = -3281.47867
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
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 = 12747.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12740.377175626811
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 ...
Pressure trial 1: scale=1.0512500000000002
Pressure = 24790.78618
Pressure trial 2: scale=1.0612500000000002
Pressure = 403.08858
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 17739.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17746.968790682433
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 ...
Pressure trial 1: scale=1.0612500000000002
Pressure = -11486.82767
Pressure trial 2: scale=1.0562500000000004
Pressure = -3911.69038
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 = 17721.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17800.809269329278
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 ...
Pressure trial 1: scale=1.0512500000000002
Pressure = -3116.67024
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0512500000000002
Pressure = -1544.22849
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0512500000000002
Pressure = -1704.12952
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0562500000000004
Pressure = -4937.59922
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0562500000000004
Pressure = -5088.6834
Pressure trial 2: scale=1.0512500000000005
Pressure = 11282.6239
Pressure trial 3: scale=1.0537500000000004
Pressure = 2005.92931
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0537500000000004
Pressure = 10259.59976
Pressure trial 2: scale=1.0637500000000004
Pressure = -18058.74375
Pressure trial 3: scale=1.0587500000000005
Pressure = -8156.6176
Pressure trial 4: scale=1.0537500000000006
Pressure = 7810.66414
Pressure trial 5: scale=1.0562500000000006
Pressure = 526.278967
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 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
    2800 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        1 |        3 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3988.55 K
Uncertainty = 12453.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3988.5506708150733 12480.975179606363
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 1 3 4
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
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Pressure trial 1: scale=1.0612500000000002
Pressure = -6382.56982
Pressure trial 2: scale=1.0562500000000004
Pressure = 1779.82899
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4400 1200 ...
Pressure trial 1: scale=1.0562500000000004
Pressure = 11051.43274
Pressure trial 2: scale=1.0662500000000004
Pressure = -7966.96518
Pressure trial 3: scale=1.0612500000000005
Pressure = 544.63504
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4400 1300 ...
Pressure trial 1: scale=1.0612500000000005
Pressure = 2911.87728
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
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 |        1 |        3 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3916.86 K
Uncertainty = 116.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3916.9309468982337 116.71285824897573
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 1 3 4
4400 0 4 4
 current fit
           1   3916.9309468982337        116.71285824897573     
 possibilities:
 current fit
           0   3916.9309468982337        116.71285824897573     
 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  -10.584661        0.130164          1008.962490  12.453148            138.967908     -0.00000002   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.516726        0.194674          1509.010825  12.600755            -739.161903    -0.00000049   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   8.22520586e-09    Both original halves agree  11100         RESOLVED   
2000/1  -10.381441        0.256992          1992.066095  12.759292            19229.338995   -0.00000509   down        0.00000000e+00              solid   solid       solid        0.00000000e+00   4.38935698e-09    Both original halves agree  11100         RESOLVED   
2800/1  -10.227187        0.364955          2828.940940  13.152745            11081.419940   -0.00003464   down        8.30508109e-08      P1 (1)  solid   solid       solid        1.96843768e-07   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3600/1  -9.925898         0.473866          3673.164605  14.108410            -24549.710100  -0.00003663   down        6.66261518e-07      P1 (1)  solid   solid       solid        4.02475407e-08   1.29227550e-06    Both original halves agree  11100         RESOLVED   
3600/2  -10.138614        0.465670          3609.626180  13.354918            10409.323803   -0.00003075   down        7.34241702e-08      P1 (1)  solid   solid       solid        6.99083880e-08   6.55543381e-08    Both original halves agree  21200         RESOLVED   
3600/3  -10.132916        0.468455          3631.214850  13.380805            7406.725085    -0.00002932   down        8.99342024e-08      P1 (1)  solid   solid       solid        4.24583736e-08   3.45228476e-08    Both original halves agree  21300         RESOLVED   
3600/4  -10.074732        0.470396          3646.265065  13.549822            -3042.680731   -0.00002680   down        3.47971041e-07      P1 (1)  solid   solid       solid        6.25413041e-08   6.33400777e-07    Both original halves agree  21400         RESOLVED   
4000/1  -9.239693         0.509040          3945.810740  15.524331            11837.772540   0.00000479    up          1.99807566e-05      P1 (1)  liquid  liquid      liquid       1.27895845e-05   2.71719287e-05    Both original halves agree  61100         RESOLVED   
4000/2  -9.231749         0.514116          3985.155685  15.630461            8728.743202    0.00000694    up          4.41595592e-05      P1 (1)  liquid  liquid      liquid       3.15984587e-05   5.67206597e-05    Both original halves agree  51200         RESOLVED   
4000/3  -9.193978         0.513402          3979.619970  15.998326            -895.068061    0.00000637    up          7.00006757e-05      P1 (1)  liquid  liquid      liquid       5.86044318e-05   8.13969196e-05    Both original halves agree  61300         RESOLVED   
4000/4  -10.029568        0.511809          3967.274480  13.649717            3304.943759    -0.00000453   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  101400        RESOLVED   
4400/1  -9.285378         0.556002          4309.836705  15.295638            19496.091350   0.00003972    up          5.21973563e-05      P1 (1)  liquid  liquid      liquid       1.68188397e-05   7.81285532e-05    Both original halves agree  11100         RESOLVED   
4400/2  -9.193264         0.564526          4375.913690  15.521702            23434.008945   0.00004731    up          9.22043063e-05      P1 (1)  liquid  liquid      liquid       7.66837462e-05   1.07724866e-04    Both original halves agree  11200         RESOLVED   
4400/3  -9.092241         0.564744          4377.601925  16.437011            -2487.549860   0.00002536    up          9.98583768e-05      P1 (1)  liquid  liquid      liquid       8.84208551e-05   1.02467475e-04    Both original halves agree  21300         RESOLVED   
4400/4  -9.082126         0.562427          4359.642530  16.570016            -4955.831355   0.00002101    up          9.24071789e-05      P1 (1)  liquid  liquid      liquid       1.05741742e-04   7.68814940e-05    Both original halves agree  21400         RESOLVED   
500/1   -10.649213        0.064606          500.795602   12.315245            959.254336     -0.00000001   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 (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 |        1 |        3 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3916.72 K
Uncertainty = 116.93 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ef083503-f5a4-4ab0-86f7-2b464c1cb045/Hf12Ta4C16/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 61
Total wall time                 = 5:49:27
Total seconds                  = 20967
Total GPU hours                = 5.82
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3916.7187969233
STD_LMP = 116.93255450718121
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.07224137
  PBE_energy_eV_per_atom = -11.15313201
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 3.41007892e-02 eV/atom
  SEM_PBE_solid = 3.25247111e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.20627402
  PBE_energy_eV_per_atom = -10.33391124
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 1.09297916e-02 eV/atom
  SEM_PBE_liquid = 9.36973584e-03 eV/atom
DH_LMP_raw_PBE = 0.86596734 eV/atom
DH_LMP_PBE = 0.86596734 eV/atom
DH_PBE = 0.81922077 eV/atom
STD_DH_LMP_PBE = 3.58095542e-02 eV/atom
STD_DH_PBE = 3.38474339e-02 eV/atom
COV_DH_PBE_LMP = 1.20849143e-03 (eV/atom)^2
Cp_solid_PBE = 1.33337280e-04 eV/atom/K
Cp_liquid_PBE = 1.33337280e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.81922077 eV/atom
MT_PBE = 3705.28684384 K
STD_PBE = 111.24321306 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3916.7187969233
STD_LMP = 116.93255450718121
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.07224137
  R2SCAN_energy_eV_per_atom = -29.41866421
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 3.41007892e-02 eV/atom
  SEM_R2SCAN_solid = 3.60695539e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.20627402
  R2SCAN_energy_eV_per_atom = -28.51929119
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 1.09297916e-02 eV/atom
  SEM_R2SCAN_liquid = 1.12140587e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.86596734 eV/atom
DH_LMP_R2SCAN = 0.86596734 eV/atom
DH_R2SCAN = 0.89937302 eV/atom
STD_DH_LMP_R2SCAN = 3.58095542e-02 eV/atom
STD_DH_R2SCAN = 3.77725804e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.34806616e-03 (eV/atom)^2
Cp_solid_R2SCAN = 1.33337280e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.33337280e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.89937302 eV/atom
MT_R2SCAN = 4067.81069713 K
STD_R2SCAN = 122.26562141 K
=== DFT corrections end ===

Submitted POSCAR

Hf3TaC4 | ATAT ROCKSALT_B1 precomputed SQS (a=0.75,0.25_b=1)
1.0
2.2963285557 2.2963285557 -4.5926571114
0.0000000000 -6.8889856671 -2.2963285557
-9.1853142228 2.2963285557 -2.2963285557
Hf Ta C
12 4 16
Cartesian
-0.0000000000 -0.0000000000 -4.5926571114
-6.8889856671 -2.2963285557 -9.1853142228
-6.8889856671 -0.0000000000 -6.8889856671
-4.5926571114 -2.2963285557 -6.8889856671
-2.2963285557 -2.2963285557 -4.5926571114
0.0000000000 -4.5926571114 -4.5926571114
-0.0000000000 -2.2963285557 -2.2963285557
-6.8889856671 -2.2963285557 -4.5926571114
-4.5926571114 2.2963285557 -6.8889856671
-2.2963285557 2.2963285557 -4.5926571114
-6.8889856671 2.2963285557 -4.5926571114
-4.5926571114 -0.0000000000 -4.5926571114
-0.0000000000 -2.2963285557 -6.8889856671
-2.2963285557 -0.0000000000 -2.2963285557
-4.5926571114 -4.5926571114 -4.5926571114
-2.2963285557 -0.0000000000 -6.8889856671
-4.5926571114 -0.0000000000 -2.2963285557
-2.2963285557 -2.2963285557 -6.8889856671
-2.2963285557 -2.2963285557 -2.2963285557
-0.0000000000 2.2963285557 -4.5926571114
-6.8889856671 2.2963285557 -6.8889856671
-4.5926571114 2.2963285557 -4.5926571114
-4.5926571114 -2.2963285557 -4.5926571114
-2.2963285557 -0.0000000000 -4.5926571114
-2.2963285557 -4.5926571114 -4.5926571114
-0.0000000000 0.0000000000 -2.2963285557
-0.0000000000 -4.5926571114 -2.2963285557
-6.8889856671 0.0000000000 -4.5926571114
-6.8889856671 -4.5926571114 -4.5926571114
-4.5926571114 0.0000000000 -6.8889856671
-0.0000000000 -2.2963285557 -4.5926571114
-6.8889856671 -2.2963285557 -6.8889856671

Returned Output Files

No output files have been received yet.

Job ef083503-f5a4-4ab0-86f7-2b464c1cb045

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files