SLUSCHI Job b84b3fd2-6f0b-49e0-a9ac-2b5c95c8872d

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.753631 ± 0.0289 eV/atom 72.7143 ± 2.79 kJ/mol of atoms	0.000209355 ± 1.04e-05 eV/(atom K) 20.1997 ± 1 J/(mol of atoms K)
PBE	0.720575 ± 0.0244 eV/atom 69.5249 ± 2.35 kJ/mol of atoms	Inherited from matched uMLIP estimate 20.1997 ± 1 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.753631 ± 0.0289 eV/atom 72.7143 ± 2.79 kJ/mol of atoms	0.000209355 ± 1.04e-05 eV/(atom K) 20.1997 ± 1 J/(mol of atoms K)
R2SCAN	0.771572 ± 0.0261 eV/atom 74.4453 ± 2.52 kJ/mol of atoms	Inherited from matched uMLIP estimate 20.1997 ± 1 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)	11.3499 J/(mol of atoms K) 0.000117633 eV/(atom K)	19.0469 J/(mol of atoms K) 0.000197407 eV/(atom K)
uMLIP (R2SCAN sample set)	11.3499 J/(mol of atoms K) 0.000117633 eV/(atom K)	19.0469 J/(mol of atoms K) 0.000197407 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]
12.9498 ± 0.106	14.451 ± 0.0879	1.50124 ± 0.127

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:
   4.4980170387780003        4.4980170387780003       -8.9960340775560006     
  -8.9960340775550005       -4.4980170387770002       -4.4980170387780003     
  -8.9960340775550005        8.9960340775550005        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.018    11.018    12.722    73.221    90.000    99.594
In UNIT-cell, number of atoms:    4   12   16 total:    32
Inverse Matrix is:
   2.7790023675404594E-002  -5.5580047350809188E-002  -4.1685035513105352E-002
   2.7790023675404594E-002  -5.5580047350809188E-002   6.9475059188513030E-002
  -8.3370071026201434E-002  -5.5580047350809188E-002   1.3895011837703843E-002
In SUPER-cell, number of atoms:   16   48   64 total:  128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/b84b3fd2-6f0b-49e0-a9ac-2b5c95c8872d/Ta4Nb12C16/Dir_lammps
['Ta', 'Nb', 'C']
elements: ['Ta', 'Nb', 'C']
counts: [16, 48, 64]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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 = -11233.73089
Pressure trial 2: scale=0.995
Pressure = 23150.7025
Pressure trial 3: scale=0.9974999999999999
Pressure = 5617.540317
Pressure trial 4: scale=0.9999999999999999
Pressure = -11233.71379
Pressure trial 5: scale=0.9987499999999999
Pressure = -2898.358158
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 = 21081.91049
Pressure trial 2: scale=1.0087499999999998
Pressure = -48390.3338
Pressure trial 3: scale=1.00375
Pressure = -14445.00665
Pressure trial 4: scale=0.9987499999999999
Pressure = 21082.26262
Pressure trial 5: scale=1.00125
Pressure = 2931.68634
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 = 40588.2377
Pressure trial 2: scale=1.01125
Pressure = -29538.51777
Pressure trial 3: scale=1.00625
Pressure = 14795.95566
Pressure trial 4: scale=1.00875
Pressure = -13702.50553
Pressure trial 5: scale=1.0075
Pressure = -992.40523
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 = 108145.5099
Pressure trial 2: scale=1.0175
Pressure = 44797.4092
Pressure trial 3: scale=1.0275
Pressure = 5601.827877
Pressure trial 4: scale=1.0375
Pressure = -49038.289081
Pressure trial 5: scale=1.0325000000000002
Pressure = -13526.60807
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 6621.9436120083310
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 = 32617.5076
Pressure trial 2: scale=1.0425000000000002
Pressure = -3271.5637
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 9734.4236480793752
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 = 27573.9259
Pressure trial 2: scale=1.0525000000000002
Pressure = -11680.04404
Pressure trial 3: scale=1.0475000000000003
Pressure = 8003.12376
Pressure trial 4: scale=1.0500000000000003
Pressure = 3628.870455
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12734.131966272415
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0500000000000003
Pressure = 20731.46997
Pressure trial 2: scale=1.0600000000000003
Pressure = -1842.777625
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17722.525589415767
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0600000000000003
Pressure = -14980.004893
Pressure trial 2: scale=1.0550000000000004
Pressure = -5464.55727
Pressure trial 3: scale=1.0500000000000005
Pressure = 16773.1606
Pressure trial 4: scale=1.0525000000000004
Pressure = 13451.50333
Pressure trial 5: scale=1.0550000000000004
Pressure = -2169.44251
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 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17756.289013826143
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 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0500000000000003
Pressure = 2745.74233
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=1.0500000000000003
Pressure = -1036.777814
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=1.0500000000000003
Pressure = 2810.81653
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
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=1.0550000000000004
Pressure = -7456.8206
Pressure trial 2: scale=1.0500000000000005
Pressure = 12660.22161
Pressure trial 3: scale=1.0525000000000004
Pressure = 9036.56489
Pressure trial 4: scale=1.0550000000000004
Pressure = 1281.072213
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=1.0550000000000004
Pressure = -2181.388016
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=1.0550000000000004
Pressure = 10701.98832
Pressure trial 2: scale=1.0650000000000004
Pressure = -26423.437642
Pressure trial 3: scale=1.0600000000000005
Pressure = -15576.918688
Pressure trial 4: scale=1.0550000000000006
Pressure = 4668.98732
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
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3461.5395139917891 431.67217441468904
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 2 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
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 = 11624.07324
Pressure trial 2: scale=1.0525000000000002
Pressure = -24793.77539
Pressure trial 3: scale=1.0475000000000003
Pressure = -228.91927
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
3200, 3200, 1
Adaptive temp step = 100
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3532.3098672133578 261.56745692933924
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 2 2 4
4000 0 4 4
4400 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 3200.0000000000000 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 = -13066.50788
Pressure trial 2: scale=1.0425000000000004
Pressure = 453.28733
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=1.0425000000000004
Pressure = 11156.9901
Pressure trial 2: scale=1.0525000000000004
Pressure = -23770.13615
Pressure trial 3: scale=1.0475000000000005
Pressure = -10222.21662
Pressure trial 4: scale=1.0425000000000006
Pressure = 7714.899064
Pressure trial 5: scale=1.0450000000000006
Pressure = 7613.91664
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=1.0450000000000006
Pressure = -835.49609
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
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3599.7789556588696 113.33744891706651
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 2 2 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3599.7789556588696        113.33744891706651     
 possibilities:
 current fit
           0   3599.7789556588696        113.33744891706651     
 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  -10.246018        0.128839          1000.651225  11.665974            191.540378     0.00000009    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.174714        0.192085          1491.857965  11.835360            -4496.480566   0.00000151    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -10.049184        0.258082          2004.436905  11.969587            24916.963565   -0.00001986   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -9.899068         0.366618          2847.402425  12.340368            15348.513176   -0.00003075   down        1.43273211e-07      P1 (1)  solid   solid       solid        0.00000000e+00   2.90128834e-07    Both original halves agree  11100         RESOLVED   
3200/1  -9.720755         0.415430          3226.507690  12.983664            -25097.232000  -0.00003924   down        5.75029998e-08      P1 (1)  solid   solid       solid        0.00000000e+00   4.49978501e-07    Both original halves agree  11100         RESOLVED   
3200/2  -9.765919         0.421297          3272.076760  12.990278            -47835.611950  -0.00004471   down        3.80874466e-08      P1 (1)  solid   solid       solid        7.69448142e-09   5.74249978e-08    Both original halves agree  11200         RESOLVED   
3200/3  -9.816194         0.419883          3261.092595  12.704214            -17323.581075  -0.00004266   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
3200/4  -9.735554         0.426069          3309.135970  12.998013            -38242.283100  -0.00003971   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
3600/1  -9.759869         0.469730          3648.240165  12.611209            21788.840370   -0.00002610   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.23346092e-08   0.00000000e+00    Both original halves agree  21100         RESOLVED   
3600/2  -9.075487         0.462841          3594.736245  14.484574            -10214.747602  0.00001655    up          6.16584551e-05      P1 (1)  liquid  liquid      liquid       6.40593400e-05   5.92575701e-05    Both original halves agree  31200         RESOLVED   
3600/3  -9.691913         0.473698          3679.056660  12.978062            -10725.145512  -0.00001930   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21300         RESOLVED   
3600/4  -9.056576         0.461051          3580.830585  14.596689            -4665.107020   0.00000730    up          6.48884327e-05      P1 (1)  liquid  liquid      liquid       6.61333700e-05   4.21184519e-05    Both original halves agree  51400         RESOLVED   
4000/1  -9.012316         0.514294          3994.357005  14.453877            9372.658686    0.00003182    up          8.48672493e-05      P1 (1)  liquid  liquid      liquid       1.08038067e-04   6.16964315e-05    Both original halves agree  11100         RESOLVED   
4000/2  -9.004907         0.509563          3957.612075  14.443181            10744.834915   0.00002694    up          5.81803067e-05      P1 (1)  liquid  liquid      liquid       4.53863414e-05   6.45517014e-05    Both original halves agree  11200         RESOLVED   
4000/3  -9.006480         0.512556          3980.852840  14.431600            11911.249130   0.00003217    up          8.23934387e-05      P1 (1)  liquid  liquid      liquid       5.99351230e-05   7.64456849e-05    Both original halves agree  11300         RESOLVED   
4000/4  -9.005505         0.513751          3990.138355  14.485441            8360.396875    0.00002738    up          8.52640509e-05      P1 (1)  liquid  liquid      liquid       7.00070247e-05   8.75692134e-05    Both original halves agree  11400         RESOLVED   
4400/1  -8.912538         0.564876          4387.206095  14.814105            9952.078819    0.00001716    up          9.95701512e-05      P1 (1)  liquid  liquid      liquid       9.35291479e-05   1.05611154e-04    Both original halves agree  11100         RESOLVED   
500/1   -10.311766        0.064345          499.748798   11.526482            933.453102     -0.00000027   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 18 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/b84b3fd2-6f0b-49e0-a9ac-2b5c95c8872d/Ta4Nb12C16/Dir_lammps/cost_table.out
Collected 74 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns)  = 74
Total wall time                 = 3:02:15
Total seconds                  = 10935
Total GPU hours                = 3.04
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 3599.7789556588696
STD_LMP = 113.33744891706651
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.77401120
  PBE_energy_eV_per_atom = -9.93856367
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 2.31031032e-02 eV/atom
  SEM_PBE_solid = 2.07247076e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.02038047
  PBE_energy_eV_per_atom = -9.21798903
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 1.73162120e-02 eV/atom
  SEM_PBE_liquid = 1.27877154e-02 eV/atom
DH_LMP_raw_PBE = 0.75363073 eV/atom
DH_LMP_PBE = 0.75363073 eV/atom
DH_PBE = 0.72057464 eV/atom
STD_DH_LMP_PBE = 2.88722111e-02 eV/atom
STD_DH_PBE = 2.43523956e-02 eV/atom
COV_DH_PBE_LMP = 6.90981279e-04 (eV/atom)^2
Cp_solid_PBE = 1.17633057e-04 eV/atom/K
Cp_liquid_PBE = 1.97406738e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.72057464 eV/atom
MT_PBE = 3441.88381805 K
STD_PBE = 111.86507580 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3599.7789556588696
STD_LMP = 113.33744891706651
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.77401120
  R2SCAN_energy_eV_per_atom = -20.45318523
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 2.31031032e-02 eV/atom
  SEM_R2SCAN_solid = 2.18164814e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.02038047
  R2SCAN_energy_eV_per_atom = -19.68161368
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 1.73162120e-02 eV/atom
  SEM_R2SCAN_liquid = 1.42817772e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.75363073 eV/atom
DH_LMP_R2SCAN = 0.75363073 eV/atom
DH_R2SCAN = 0.77157155 eV/atom
STD_DH_LMP_R2SCAN = 2.88722111e-02 eV/atom
STD_DH_R2SCAN = 2.60754294e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.43359894e-04 (eV/atom)^2
Cp_solid_R2SCAN = 1.17633057e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.97406738e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 533.33 K
DH_raw_R2SCAN = 0.77157155 eV/atom
MT_R2SCAN = 3685.47476646 K
STD_R2SCAN = 119.10000978 K
=== DFT corrections end ===

Submitted POSCAR

TaNb3C4 ATAT rocksalt B1 SQS; 25% Ta, 75% Nb, full C
1.0
2.249008519389 2.249008519389 -4.498017038778
0.000000000000 -6.747025558166 -2.249008519389
-8.996034077555 2.249008519389 -2.249008519389
Ta Nb 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 b84b3fd2-6f0b-49e0-a9ac-2b5c95c8872d

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files