Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.773513 ± 0.0331 eV/atom
74.6327 ± 3.19 kJ/mol of atoms
|
0.000197472 ± 1.03e-05
eV/(atom K)
19.0532 ± 0.993 J/(mol of atoms K)
|
| PBE |
0.73243 ± 0.0338 eV/atom
70.6687 ± 3.26 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
19.0532 ± 0.993 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.773513 ± 0.0331 eV/atom
74.6327 ± 3.19 kJ/mol of atoms
|
0.000197472 ± 1.03e-05
eV/(atom K)
19.0532 ± 0.993 J/(mol of atoms K)
|
| R2SCAN |
0.791015 ± 0.0359 eV/atom
76.3213 ± 3.46 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
19.0532 ± 0.993 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 ΔHuMLIP/Tm,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.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
12.161 J/(mol of atoms K)
0.00012604 eV/(atom K)
|
12.161 J/(mol of atoms K)
0.00012604 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
12.161 J/(mol of atoms K)
0.00012604 eV/(atom K)
|
12.161 J/(mol of atoms K)
0.00012604 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.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 13.2557 ± 0.128 | 14.8843 ± 0.0964 | 1.62861 ± 0.171 |
=======================================================================================================
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:
4.5094159625160000 4.5094159625160000 -9.0188319250340001
-9.0188319250330000 -4.5094159625170001 -4.5094159625160000
-9.0188319250330000 9.0188319250330000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.046 11.046 12.755 73.221 90.000 99.594
In UNIT-cell, number of atoms: 4 12 16 total: 32
Inverse Matrix is:
2.7719775917549729E-002 -5.5439551835111754E-002 -4.1579663876332280E-002
2.7719775917549729E-002 -5.5439551835111754E-002 6.9299439793885087E-002
-8.3159327752661480E-002 -5.5439551835099458E-002 1.3859887958773329E-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/f4180e34-3bf3-4966-9f8a-89010a2943c3/Hf4Ta12C16/Dir_lammps
['Hf', 'Ta', 'C']
elements: ['Hf', 'Ta', '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 = -10906.24225
Pressure trial 2: scale=0.995
Pressure = 23191.7645
Pressure trial 3: scale=0.9974999999999999
Pressure = 5940.434286
Pressure trial 4: scale=0.9999999999999999
Pressure = -10906.26648
Pressure trial 5: scale=0.9987499999999999
Pressure = -2478.823086
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 = 21234.7813
Pressure trial 2: scale=1.0087499999999998
Pressure = -48930.921
Pressure trial 3: scale=1.00375
Pressure = -14968.4834
Pressure trial 4: scale=0.9987499999999999
Pressure = 21229.0352
Pressure trial 5: scale=1.00125
Pressure = 3408.732449
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 = 32494.0788
Pressure trial 2: scale=1.01125
Pressure = -36573.6433
Pressure trial 3: scale=1.00625
Pressure = -2451.59045
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=1.00625
Pressure = 113285.489
Pressure trial 2: scale=1.01625
Pressure = 21216.222833
Pressure trial 3: scale=1.02625
Pressure = -14911.59607
Pressure trial 4: scale=1.0212500000000002
Pressure = 4595.082005
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 6631.1772160752516
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=1.0212500000000002
Pressure = 94690.0748
Pressure trial 2: scale=1.0312500000000002
Pressure = 34908.6967
Pressure trial 3: scale=1.0412500000000002
Pressure = -3489.062293
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 9737.0582158188590
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=1.0412500000000002
Pressure = 29471.2469
Pressure trial 2: scale=1.0512500000000002
Pressure = -15721.68642
Pressure trial 3: scale=1.0462500000000003
Pressure = 16791.2324
Pressure trial 4: scale=1.0487500000000003
Pressure = -3400.371419
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 12721.917535266721
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=1.0487500000000003
Pressure = 36271.2699
Pressure trial 2: scale=1.0587500000000003
Pressure = 6318.80716
Pressure trial 3: scale=1.0687500000000003
Pressure = -29412.41124
Pressure trial 4: scale=1.0637500000000004
Pressure = -16622.777901
Pressure trial 5: scale=1.0587500000000005
Pressure = 2579.84364
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 17712.727919370882
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=1.0587500000000005
Pressure = -11696.838755
Pressure trial 2: scale=1.0537500000000006
Pressure = -8980.715004
Pressure trial 3: scale=1.0487500000000007
Pressure = 26266.17965
Pressure trial 4: scale=1.0512500000000007
Pressure = 18065.98536
Pressure trial 5: scale=1.0537500000000006
Pressure = -1875.95088
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 17773.458889297828
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=1.0487500000000003
Pressure = -8358.52788
Pressure trial 2: scale=1.0437500000000004
Pressure = 22959.555
Pressure trial 3: scale=1.0462500000000003
Pressure = 11820.499
Pressure trial 4: scale=1.0487500000000003
Pressure = 345.86954
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0487500000000003
Pressure = 1061.84911
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=1.0487500000000003
Pressure = 10685.65884
Pressure trial 2: scale=1.0587500000000003
Pressure = -23372.115623
Pressure trial 3: scale=1.0537500000000004
Pressure = -9062.98369
Pressure trial 4: scale=1.0487500000000005
Pressure = 461.64552
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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=1.0537500000000006
Pressure = 4619.17392
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=1.0537500000000006
Pressure = -3291.37092
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0537500000000006
Pressure = 13895.305851
Pressure trial 2: scale=1.0637500000000006
Pressure = -29537.22262
Pressure trial 3: scale=1.0587500000000007
Pressure = -19734.58268
Pressure trial 4: scale=1.0537500000000009
Pressure = -2572.18253
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': 10, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3988.5506708150733 12421.151821135798
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 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0587500000000005
Pressure = -2510.06426
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/3, step_param=1200
Pressure trial 1: scale=1.0587500000000005
Pressure = 4366.93857
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/4, step_param=1300
Pressure trial 1: scale=1.0587500000000005
Pressure = 14117.462211
Pressure trial 2: scale=1.0687500000000005
Pressure = -27838.086902
Pressure trial 3: scale=1.0637500000000006
Pressure = -652.5315
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4400, 4400, 4
Adaptive temp step = 100
4400 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: 3917.0769219675444 116.81417518738859
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 3917.0769219675444 116.81417518738859
possibilities:
current fit
0 3917.0769219675444 116.81417518738859
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 -10.879827 0.128225 995.879784 11.783415 -527.207151 0.00000006 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.810310 0.191963 1490.912720 11.931902 -3410.348275 0.00000084 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.685693 0.256557 1992.591980 12.024849 29237.554191 -0.00000529 down 1.18428038e-10 P1 (1) solid solid solid 0.00000000e+00 5.66368680e-08 Both original halves agree 11100 RESOLVED
2800/1 -10.585343 0.363294 2821.584905 12.219100 32602.929320 -0.00003288 down 6.94062046e-08 P1 (1) solid solid solid 2.08026730e-08 1.18009736e-07 Both original halves agree 11100 RESOLVED
3600/1 -10.384047 0.462647 3593.225510 13.026743 -44985.392685 -0.00005977 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/2 -10.234225 0.468445 3638.263795 13.300144 -32750.992950 -0.00003422 down 0.00000000e+00 P1 (1) solid solid solid 2.41357029e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED
3600/3 -10.237189 0.468893 3641.742865 13.378080 -42344.659550 -0.00003899 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
3600/4 -10.322162 0.472303 3668.223145 13.243449 -55922.594450 -0.00005455 down 0.00000000e+00 P1 (1) solid solid solid 7.25362506e-08 0.00000000e+00 Both original halves agree 11400 RESOLVED
4000/1 -9.532596 0.507211 3939.340810 14.842228 6665.178801 0.00002510 up 6.43016393e-05 P1 (1) liquid liquid liquid 4.67250449e-05 7.22513761e-05 Both original halves agree 21100 RESOLVED
4000/2 -9.516424 0.517781 4021.433240 15.055241 -6393.379349 0.00001505 up 6.02970462e-05 P1 (1) liquid liquid liquid 5.98951152e-05 6.06989773e-05 Both original halves agree 31200 RESOLVED
4000/3 -10.235761 0.522774 4060.213600 13.169565 -5745.843122 -0.00001896 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED
4000/4 -9.553822 0.509233 3955.047600 14.694639 7445.904590 0.00002175 up 5.69237066e-05 P1 (1) liquid liquid liquid 3.50269901e-05 7.54283098e-05 Both original halves agree 21400 RESOLVED
4400/1 -9.487666 0.566072 4396.496520 14.670789 23011.834590 0.00004530 up 7.45892686e-05 P1 (1) liquid liquid liquid 7.03804223e-05 7.87981149e-05 Both original halves agree 11100 RESOLVED
4400/2 -9.483632 0.555535 4314.662760 14.770539 11169.693901 0.00003961 up 6.64661512e-05 P1 (1) liquid liquid liquid 4.65574881e-05 7.04358418e-05 Both original halves agree 11200 RESOLVED
4400/3 -9.474407 0.563810 4378.927425 14.754856 19030.481355 0.00004353 up 5.36211041e-05 P1 (1) liquid liquid liquid 6.29345132e-05 4.43076950e-05 Both original halves agree 11300 RESOLVED
4400/4 -9.446881 0.556276 4320.417260 14.868075 15483.094883 0.00003511 up 9.67485940e-05 P1 (1) liquid liquid liquid 6.39296121e-05 1.25000557e-04 Both original halves agree 11400 RESOLVED
500/1 -10.945651 0.063916 496.414390 11.652271 317.692984 -0.00000000 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.00050253e-09 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/f4180e34-3bf3-4966-9f8a-89010a2943c3/Hf4Ta12C16/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 71
Total wall time = 2:38:14
Total seconds = 9494
Total GPU hours = 2.64
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3917.0769219675444
STD_LMP = 116.81417518738859
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.30346492
PBE_energy_eV_per_atom = -10.69819394
N_solid_PBE = 5
SEM_lammps_solid_PBE = 3.16025292e-02 eV/atom
SEM_PBE_solid = 3.01928308e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.52995143
PBE_energy_eV_per_atom = -9.96576441
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 9.78086013e-03 eV/atom
SEM_PBE_liquid = 1.51909421e-02 eV/atom
DH_LMP_raw_PBE = 0.77351349 eV/atom
DH_LMP_PBE = 0.77351349 eV/atom
DH_PBE = 0.73242952 eV/atom
STD_DH_LMP_PBE = 3.30814914e-02 eV/atom
STD_DH_PBE = 3.37989904e-02 eV/atom
COV_DH_PBE_LMP = 1.09505209e-03 (eV/atom)^2
Cp_solid_PBE = 1.26040283e-04 eV/atom/K
Cp_liquid_PBE = 1.26040283e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.73242952 eV/atom
MT_PBE = 3709.02747878 K
STD_PBE = 116.24060301 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3917.0769219675444
STD_LMP = 116.81417518738859
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.30346492
R2SCAN_energy_eV_per_atom = -29.32341873
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 3.16025292e-02 eV/atom
SEM_R2SCAN_solid = 3.21392382e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.52995143
R2SCAN_energy_eV_per_atom = -28.53240414
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 9.78086013e-03 eV/atom
SEM_R2SCAN_liquid = 1.59083662e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.77351349 eV/atom
DH_LMP_R2SCAN = 0.77351349 eV/atom
DH_R2SCAN = 0.79101459 eV/atom
STD_DH_LMP_R2SCAN = 3.30814914e-02 eV/atom
STD_DH_R2SCAN = 3.58609362e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.16176398e-03 (eV/atom)^2
Cp_solid_R2SCAN = 1.26040283e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.26040283e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.79101459 eV/atom
MT_R2SCAN = 4005.70258314 K
STD_R2SCAN = 125.15755971 K
=== DFT corrections end ===
HfTa3C4 ATAT rocksalt B1 SQS; 25% Hf, 75% Ta, full C 1.0 2.254707981258 2.254707981258 -4.509415962517 0.000000000000 -6.764123943775 -2.254707981258 -9.018831925033 2.254707981258 -2.254707981258 Hf Ta 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
No output files have been received yet.