SLUSCHI Job 5dbdff5e-c761-46b5-8ccd-cfd0dedd55e6

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.608501 ± 0.0422 eV/atom 58.7114 ± 4.07 kJ/mol of atoms	0.000164725 ± 1.32e-05 eV/(atom K) 15.8936 ± 1.28 J/(mol of atoms K)
PBE	0.548715 ± 0.0326 eV/atom 52.943 ± 3.14 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.8936 ± 1.28 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.608501 ± 0.0422 eV/atom 58.7114 ± 4.07 kJ/mol of atoms	0.000164725 ± 1.32e-05 eV/(atom K) 15.8936 ± 1.28 J/(mol of atoms K)
R2SCAN	0.587216 ± 0.0352 eV/atom 56.6577 ± 3.39 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.8936 ± 1.28 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)	20.3062 J/(mol of atoms K) 0.000210459 eV/(atom K)	38.7726 J/(mol of atoms K) 0.00040185 eV/(atom K)
uMLIP (R2SCAN sample set)	20.3062 J/(mol of atoms K) 0.000210459 eV/(atom K)	38.7726 J/(mol of atoms K) 0.00040185 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]
16.5107 ± 0.0773	17.4139 ± 0.268	0.903216 ± 0.226

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:
  -9.1020730738999998       -11.377591342500001        2.2755182684999999     
   0.0000000000000000        4.5510365369999999        13.653109611000000     
  -9.1020730738999998        11.377591342500001       -2.2755182684999999     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.747    14.392    14.747    84.400   103.774    95.600
In UNIT-cell, number of atoms:    8    8    8 total:    24
Inverse Matrix is:
  -5.4932540745441759E-002   0.0000000000000000       -5.4932540745441759E-002
  -4.1199405558628673E-002   1.3733135186209559E-002   4.1199405558628673E-002
   1.3733135186209559E-002   6.8665675931047790E-002  -1.3733135186209559E-002
In SUPER-cell, number of atoms:   64   64   64 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/5dbdff5e-c761-46b5-8ccd-cfd0dedd55e6/Hf8Ta8C8/Dir_lammps
['Hf', 'Ta', 'C']
elements: ['Hf', 'Ta', 'C']
counts: [64, 64, 64]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 = -4792.032333
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=1.0
Pressure = 10432.00857
Pressure trial 2: scale=1.01
Pressure = -35243.0797
Pressure trial 3: scale=1.0050000000000001
Pressure = -12959.74611
Pressure trial 4: scale=1.0000000000000002
Pressure = 9752.23982
Pressure trial 5: scale=1.0025000000000002
Pressure = -1801.788531
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0025000000000002
Pressure = 19693.29384
Pressure trial 2: scale=1.0125000000000002
Pressure = -25784.0973
Pressure trial 3: scale=1.0075000000000003
Pressure = 557.607352
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=1.0075000000000003
Pressure = 32964.6963
Pressure trial 2: scale=1.0175000000000003
Pressure = 348.851592
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 = 6624.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6610.9838969603716
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=1.0175000000000003
Pressure = 41614.9521
Pressure trial 2: scale=1.0275000000000003
Pressure = -4443.498789
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 = 9758.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9722.1323310124590
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=1.0275000000000003
Pressure = 20092.41562
Pressure trial 2: scale=1.0375000000000003
Pressure = -7391.21524
Pressure trial 3: scale=1.0325000000000004
Pressure = 6969.59536
Pressure trial 4: scale=1.0350000000000004
Pressure = 3883.510443
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, '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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14277.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14278.311617334039
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
Start running job (temp, id) 3200 1000 ...
Pressure trial 1: scale=1.0275000000000003
Pressure = 10840.5894
Pressure trial 2: scale=1.0375000000000003
Pressure = -17940.267031
Pressure trial 3: scale=1.0325000000000004
Pressure = -9277.42866
Pressure trial 4: scale=1.0275000000000005
Pressure = 8714.43317
Pressure trial 5: scale=1.0300000000000005
Pressure = 8629.409326
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13772.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13786.161817963994
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
Start running job (temp, id) 3200 1100 ...
Pressure trial 1: scale=1.0300000000000005
Pressure = 3715.830869
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3200 1200 ...
Pressure trial 1: scale=1.0300000000000005
Pressure = 7730.40056
Pressure trial 2: scale=1.0400000000000005
Pressure = -19315.568059
Pressure trial 3: scale=1.0350000000000006
Pressure = -8965.98359
Pressure trial 4: scale=1.0300000000000007
Pressure = 11600.35449
Pressure trial 5: scale=1.0325000000000006
Pressure = -615.89332
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3200 1300 ...
Pressure trial 1: scale=1.0325000000000006
Pressure = -4836.007257
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0350000000000004
Pressure = 2063.32993
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=1.0350000000000004
Pressure = -3897.379864
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=1.0350000000000004
Pressure = 3866.22531
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 12, '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
    3200 |        4 |        0 |        4
    3600 |        3 |        1 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3621.46 K
Uncertainty = 9004.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3621.4631925489730 8987.6803382742455
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 3 1 4
=== 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
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Pressure trial 1: scale=1.0350000000000004
Pressure = 18272.2267
Pressure trial 2: scale=1.0450000000000004
Pressure = -13779.962527
Pressure trial 3: scale=1.0400000000000005
Pressure = -3712.21426
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 12, '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
    3200 |        4 |        0 |        4
    3600 |        3 |        1 |        4
    4000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3615.33 K
Uncertainty = 11048.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3615.3291275708302 11062.938026440997
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 3 1 4
4000 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
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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0400000000000005
Pressure = 234.90017
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=1.0400000000000005
Pressure = 223.17405
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=1.0400000000000005
Pressure = 333.726554
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 12, '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
    3200 |        4 |        0 |        4
    3600 |        3 |        1 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3694.57 K
Uncertainty = 148.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3694.6685877151858 149.95325278652174
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 3 1 4
4000 0 4 4
 current fit
           1   3694.6685877151858        149.95325278652174     
 possibilities:
 current fit
           0   3694.6685877151858        149.95325278652174     
 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  -10.751538        0.129637          1005.535663  15.483806            -1143.957474   0.00000005    up          0.00000000e+00      P1 (1)  solid   solid       solid        1.38414989e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.682648        0.191406          1484.648215  15.652363            -2048.414836   0.00000035    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -10.619996        0.259999          2016.689310  15.642726            16272.729630   -0.00001839   down        6.83421897e-09      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -10.451943        0.358467          2780.462530  16.139628            7730.157480    -0.00002780   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.64228314e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3200/1  -10.425700        0.408241          3166.535525  16.218434            2073.739730    -0.00001542   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21100         RESOLVED   
3200/2  -10.348199        0.417996          3242.200675  16.565193            -13029.599515  -0.00003441   down        6.78790513e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.61345633e-06    Both original halves agree  11200         RESOLVED   
3200/3  -10.432998        0.414167          3212.499560  16.198603            4776.251210    -0.00001606   down        1.93014629e-08      P1 (1)  solid   solid       solid        7.47334324e-08   0.00000000e+00    Both original halves agree  21300         RESOLVED   
3200/4  -10.420039        0.418549          3246.489190  16.269978            -878.661098    -0.00001883   down        1.55969957e-07      P1 (1)  solid   solid       solid        2.18163941e-07   9.04322333e-08    Both original halves agree  21400         RESOLVED   
3600/1  -9.929384         0.458459          3556.053420  17.272251            -346.058334    0.00000409    up          1.66172232e-05      P1 (1)  liquid  liquid      liquid       1.11016953e-05   2.21327510e-05    Both original halves agree  41100         RESOLVED   
3600/2  -10.336317        0.468317          3632.520220  16.550613            -7492.020230   -0.00000248   down        4.75567976e-07      P1 (1)  solid   solid       solid        4.17569637e-07   5.33566314e-07    Both original halves agree  101200        RESOLVED   
3600/3  -10.327634        0.463931          3598.498840  16.520703            -2092.538475   -0.00000854   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  31300         RESOLVED   
3600/4  -10.324122        0.462451          3587.016915  16.444763            4551.716060    -0.00000358   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.93762188e-07   0.00000000e+00    Both original halves agree  81400         RESOLVED   
4000/1  -9.758929         0.516335          4004.972220  17.897497            -4474.203561   0.00001457    up          5.86171207e-05      P1 (1)  liquid  liquid      liquid       5.64890855e-05   5.63695465e-05    Both original halves agree  21100         RESOLVED   
4000/2  -9.768023         0.509493          3951.898485  17.593370            6326.515570    0.00002681    up          5.13492969e-05      P1 (1)  liquid  liquid      liquid       4.89978560e-05   5.37007379e-05    Both original halves agree  11200         RESOLVED   
4000/3  -9.740470         0.513751          3984.928545  17.987481            -7255.032090   0.00001140    up          6.08738817e-05      P1 (1)  liquid  liquid      liquid       6.70593648e-05   5.32402771e-05    Both original halves agree  21300         RESOLVED   
4000/4  -9.734498         0.508689          3945.668310  18.004479            -9363.442731   0.00001512    up          6.14014340e-05      P1 (1)  liquid  liquid      liquid       5.51134471e-05   6.76894209e-05    Both original halves agree  21400         RESOLVED   
500/1   -10.812545        0.064046          496.778634   15.298428            2830.733802    -0.00000003   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': 12, '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
    3200 |        4 |        0 |        4
    3600 |        3 |        1 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3694.03 K
Uncertainty = 149.75 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/5dbdff5e-c761-46b5-8ccd-cfd0dedd55e6/Hf8Ta8C8/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 55
Total wall time                 = 4:08:49
Total seconds                  = 14929
Total GPU hours                = 4.15
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 10
MT_LMP = 3694.0329377817643
STD_LMP = 149.74974825669793
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.38163755
  PBE_energy_eV_per_atom = -11.33933687
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 2.72556791e-02 eV/atom
  SEM_PBE_solid = 2.19566399e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.77313646
  PBE_energy_eV_per_atom = -10.79062166
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 3.22346602e-02 eV/atom
  SEM_PBE_liquid = 2.40332466e-02 eV/atom
DH_LMP_raw_PBE = 0.60850109 eV/atom
DH_LMP_PBE = 0.60850109 eV/atom
DH_PBE = 0.54871521 eV/atom
STD_DH_LMP_PBE = 4.22130946e-02 eV/atom
STD_DH_PBE = 3.25528951e-02 eV/atom
COV_DH_PBE_LMP = 1.36668003e-03 (eV/atom)^2
Cp_solid_PBE = 2.10458659e-04 eV/atom/K
Cp_liquid_PBE = 4.01849772e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 560.00 K
DH_raw_PBE = 0.54871521 eV/atom
MT_PBE = 3331.09024210 K
STD_PBE = 140.89690392 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 10
MT_LMP = 3694.0329377817643
STD_LMP = 149.74974825669793
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.38163755
  R2SCAN_energy_eV_per_atom = -35.60985288
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 2.72556791e-02 eV/atom
  SEM_R2SCAN_solid = 2.32528289e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.77313646
  R2SCAN_energy_eV_per_atom = -35.02263707
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 3.22346602e-02 eV/atom
  SEM_R2SCAN_liquid = 2.64005799e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.60850109 eV/atom
DH_LMP_R2SCAN = 0.60850109 eV/atom
DH_R2SCAN = 0.58721582 eV/atom
STD_DH_LMP_R2SCAN = 4.22130946e-02 eV/atom
STD_DH_R2SCAN = 3.51807428e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.47888445e-03 (eV/atom)^2
Cp_solid_R2SCAN = 2.10458659e-04 eV/atom/K
Cp_liquid_R2SCAN = 4.01849772e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 560.00 K
DH_raw_R2SCAN = 0.58721582 eV/atom
MT_R2SCAN = 3564.81621065 K
STD_R2SCAN = 149.87449590 K
=== DFT corrections end ===

Submitted POSCAR

HfTaC | ATAT ROCKSALT_B1 precomputed SQS (a=0.5,0.5_b=0.5,0.5)
1.0
9.1020730739 4.5510365370 4.5510365370
-9.1020730739 4.5510365370 4.5510365370
-0.0000000000 -2.2755182685 2.2755182685
Hf Ta C
8 8 8
Cartesian
-2.2755182685 6.8265548054 9.1020730739
-0.0000000000 4.5510365370 9.1020730739
-0.0000000000 6.8265548054 11.3775913424
-6.8265548054 4.5510365370 6.8265548054
4.5510365370 2.2755182685 6.8265548054
4.5510365370 4.5510365370 9.1020730739
-2.2755182685 4.5510365370 6.8265548054
2.2755182685 2.2755182685 4.5510365370
2.2755182685 4.5510365370 6.8265548054
2.2755182685 6.8265548054 9.1020730739
-4.5510365370 2.2755182685 6.8265548054
-4.5510365370 4.5510365370 9.1020730739
6.8265548054 4.5510365370 6.8265548054
-2.2755182685 2.2755182685 4.5510365370
-0.0000000000 -0.0000000000 4.5510365370
-0.0000000000 2.2755182685 6.8265548054
-2.2755182685 2.2755182685 6.8265548054
-2.2755182685 4.5510365370 9.1020730739
0.0000000000 2.2755182685 4.5510365370
2.2755182685 2.2755182685 6.8265548054
2.2755182685 4.5510365370 9.1020730739
4.5510365370 2.2755182685 4.5510365370
4.5510365370 4.5510365370 6.8265548054
-0.0000000000 -0.0000000000 2.2755182685

Returned Output Files

No output files have been received yet.

Job 5dbdff5e-c761-46b5-8ccd-cfd0dedd55e6

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files