Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.680002 ± 0.0292 eV/atom
65.6102 ± 2.82 kJ/mol of atoms
|
0.000193205 ± 1.03e-05
eV/(atom K)
18.6414 ± 0.994 J/(mol of atoms K)
|
| PBE |
0.648373 ± 0.0275 eV/atom
62.5585 ± 2.66 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.6414 ± 0.994 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.680002 ± 0.0292 eV/atom
65.6102 ± 2.82 kJ/mol of atoms
|
0.000193205 ± 1.03e-05
eV/(atom K)
18.6414 ± 0.994 J/(mol of atoms K)
|
| R2SCAN |
0.704365 ± 0.0299 eV/atom
67.9609 ± 2.89 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.6414 ± 0.994 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) |
24.9442 J/(mol of atoms K)
0.000258528 eV/(atom K)
|
24.9442 J/(mol of atoms K)
0.000258528 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
24.9442 J/(mol of atoms K)
0.000258528 eV/(atom K)
|
24.9442 J/(mol of atoms K)
0.000258528 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] |
|---|---|---|
| 14.0251 ± 0.128 | 15.5931 ± 0.151 | 1.56791 ± 0.19 |
=======================================================================================================
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:
6.9157179783989999 6.9157179783989999 0.0000000000000000
9.2209573045319999 -9.2209573045319999 0.0000000000000000
2.3052393261330000 -2.3052393261330000 -9.2209573045319999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.780 13.040 9.780 70.529 90.000 90.000
In UNIT-cell, number of atoms: 8 8 16 total: 32
Inverse Matrix is:
7.2299073149271309E-002 5.4224304861953482E-002 0.0000000000000000
7.2299073149271309E-002 -5.4224304861953482E-002 0.0000000000000000
0.0000000000000000 2.7112152430976741E-002 -0.10844860972390696
In SUPER-cell, number of atoms: 24 24 48 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/86467b56-cd49-4d6b-ba8f-15266b59567b/Zr8Nb8C16/Dir_lammps
['Zr', 'Nb', 'C']
elements: ['Zr', 'Nb', 'C']
counts: [24, 24, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -9648.4776
Pressure trial 2: scale=0.995
Pressure = 20669.0178
Pressure trial 3: scale=0.9974999999999999
Pressure = 5249.371847
Pressure trial 4: scale=0.9999999999999999
Pressure = -9648.43712
Pressure trial 5: scale=0.9987499999999999
Pressure = -2260.67147
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 = 18591.85546
Pressure trial 2: scale=1.0087499999999998
Pressure = -39686.6465
Pressure trial 3: scale=1.00375
Pressure = -12044.68914
Pressure trial 4: scale=0.9987499999999999
Pressure = 18591.77143
Pressure trial 5: scale=1.00125
Pressure = 2636.804935
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 = 26497.9863
Pressure trial 2: scale=1.01125
Pressure = -32940.7404
Pressure trial 3: scale=1.00625
Pressure = -2342.492059
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 = 99482.2395
Pressure trial 2: scale=1.01625
Pressure = 42992.46927
Pressure trial 3: scale=1.02625
Pressure = 10414.69032
Pressure trial 4: scale=1.0362500000000001
Pressure = -34726.3781
Pressure trial 5: scale=1.0312500000000002
Pressure = 4603.581777
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 6609.3169177631744
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=1.0312500000000002
Pressure = 31290.8632
Pressure trial 2: scale=1.0412500000000002
Pressure = 3756.04936
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 9728.4159646954595
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 = 32643.3017
Pressure trial 2: scale=1.0512500000000002
Pressure = -1033.52284
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14289.393324758732
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0412500000000002
Pressure = 29785.1549
Pressure trial 2: scale=1.0512500000000002
Pressure = -15463.17772
Pressure trial 3: scale=1.0462500000000003
Pressure = 3056.02641
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13728.957365344068
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0462500000000003
Pressure = 7836.70851
Pressure trial 2: scale=1.0562500000000004
Pressure = -19868.35081
Pressure trial 3: scale=1.0512500000000005
Pressure = -8300.50963
Pressure trial 4: scale=1.0462500000000006
Pressure = 3232.27458
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=1.0462500000000006
Pressure = -5880.403631
Pressure trial 2: scale=1.0412500000000007
Pressure = 20261.6031
Pressure trial 3: scale=1.0437500000000006
Pressure = 14501.782
Pressure trial 4: scale=1.0462500000000006
Pressure = 2958.82417
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=1.0462500000000006
Pressure = 8541.06203
Pressure trial 2: scale=1.0562500000000006
Pressure = -21143.90949
Pressure trial 3: scale=1.0512500000000007
Pressure = -2960.832453
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0512500000000002
Pressure = -3509.53234
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=1.0512500000000002
Pressure = 11085.647823
Pressure trial 2: scale=1.0612500000000002
Pressure = -24234.04967
Pressure trial 3: scale=1.0562500000000004
Pressure = -3347.91557
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0562500000000004
Pressure = -472.38739
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10256.157867734159
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0562500000000004
Pressure = 4721.81321
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10823.696187132273
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0562500000000004
Pressure = 849.24312
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=1.0562500000000004
Pressure = 11113.39496
Pressure trial 2: scale=1.0662500000000004
Pressure = -24541.827705
Pressure trial 3: scale=1.0612500000000005
Pressure = -165.63487
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=1.0612500000000005
Pressure = 7461.01467
Pressure trial 2: scale=1.0712500000000005
Pressure = -16232.295575
Pressure trial 3: scale=1.0662500000000006
Pressure = -29041.88209
Pressure trial 4: scale=1.0612500000000007
Pressure = -9199.66119
Pressure trial 5: scale=1.0562500000000008
Pressure = 11892.8322
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3519.5869701722008 111.29059657898674
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
current fit
1 3519.5869701722008 111.29059657898674
possibilities:
current fit
0 3519.5869701722008 111.29059657898674
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -9.812752 0.129701 1008.662747 12.505585 -138.599131 -0.00000089 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.741529 0.192391 1496.196680 12.678152 -1407.467558 0.00000014 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -9.611494 0.255201 1984.655800 12.838697 25098.133550 -0.00001910 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -9.501368 0.367535 2858.259230 13.270988 -7036.340849 -0.00004446 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3200/1 -9.267138 0.415193 3228.887830 14.113231 -37349.805000 -0.00004220 down 0.00000000e+00 P1 (1) solid solid solid 6.94186690e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
3200/2 -9.254802 0.415705 3232.868875 14.087532 -32189.764750 -0.00003368 down 0.00000000e+00 P1 (1) solid solid solid 2.26478803e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED
3200/3 -9.284453 0.419515 3262.498610 14.001059 -26695.978750 -0.00003941 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
3200/4 -9.390011 0.418081 3251.350220 13.605610 -15963.234499 -0.00004954 down 0.00000000e+00 P1 (1) solid solid solid 2.56584106e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED
3600/1 -8.641476 0.462340 3595.545705 15.533531 -324.254890 0.00002070 up 6.38625884e-05 P1 (1) liquid liquid liquid 4.54381652e-05 8.15743849e-05 Both original halves agree 21100 RESOLVED
3600/2 -9.217171 0.471618 3667.697225 14.026137 -11521.772750 -0.00001752 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED
3600/3 -8.617724 0.463336 3603.294170 15.886216 -9643.158595 0.00002357 up 5.62160697e-05 P1 (1) liquid liquid liquid 4.47020253e-05 6.77301141e-05 Both original halves agree 21300 RESOLVED
3600/4 -8.650500 0.463716 3606.243060 15.403131 7557.388896 0.00002213 up 6.27048054e-05 P1 (1) liquid liquid liquid 5.64594474e-05 5.91265238e-05 Both original halves agree 21400 RESOLVED
4000/1 -8.558384 0.510076 3966.781460 15.756292 8699.554009 0.00001800 up 5.69887418e-05 P1 (1) liquid liquid liquid 5.54191060e-05 4.78287118e-05 Both original halves agree 11100 RESOLVED
4000/2 -8.556141 0.518105 4029.221750 15.811989 2549.845210 0.00001247 up 1.04370207e-04 P1 (1) liquid liquid liquid 1.30458735e-04 7.51195192e-05 Both original halves agree 11200 RESOLVED
4000/3 -8.575917 0.507527 3946.957145 15.407390 22167.828420 0.00003684 up 1.06884811e-04 P1 (1) liquid liquid liquid 6.52884756e-05 1.29861826e-04 Both original halves agree 11300 RESOLVED
4000/4 -8.539987 0.503398 3914.848620 15.744770 7501.412986 0.00002429 up 7.83558340e-05 P1 (1) liquid liquid liquid 6.44558158e-05 8.85377915e-05 Both original halves agree 11400 RESOLVED
500/1 -9.877393 0.063676 495.199161 12.358276 1154.047700 0.00000013 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/86467b56-cd49-4d6b-ba8f-15266b59567b/Zr8Nb8C16/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 68
Total wall time = 2:57:47
Total seconds = 10667
Total GPU hours = 2.96
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3519.586970172201
STD_LMP = 111.29059657898674
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.32342646
PBE_energy_eV_per_atom = -9.44975468
N_solid_PBE = 5
SEM_lammps_solid_PBE = 2.87530167e-02 eV/atom
SEM_PBE_solid = 2.68138818e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.64342465
PBE_energy_eV_per_atom = -8.80138125
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 5.05857735e-03 eV/atom
SEM_PBE_liquid = 6.28203881e-03 eV/atom
DH_LMP_raw_PBE = 0.68000181 eV/atom
DH_LMP_PBE = 0.68000181 eV/atom
DH_PBE = 0.64837343 eV/atom
STD_DH_LMP_PBE = 2.91946086e-02 eV/atom
STD_DH_PBE = 2.75399395e-02 eV/atom
COV_DH_PBE_LMP = 7.94703236e-04 (eV/atom)^2
Cp_solid_PBE = 2.58528320e-04 eV/atom/K
Cp_liquid_PBE = 2.58528320e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.64837343 eV/atom
MT_PBE = 3355.88326642 K
STD_PBE = 108.34406829 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3519.586970172201
STD_LMP = 111.29059657898674
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.32342646
R2SCAN_energy_eV_per_atom = -17.12169376
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 2.87530167e-02 eV/atom
SEM_R2SCAN_solid = 2.92932170e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.64342465
R2SCAN_energy_eV_per_atom = -16.41732884
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 5.05857735e-03 eV/atom
SEM_R2SCAN_liquid = 6.05328260e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.68000181 eV/atom
DH_LMP_R2SCAN = 0.68000181 eV/atom
DH_R2SCAN = 0.70436492 eV/atom
STD_DH_LMP_R2SCAN = 2.91946086e-02 eV/atom
STD_DH_R2SCAN = 2.99121179e-02 eV/atom
COV_DH_R2SCAN_LMP = 8.62784864e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.58528320e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.58528320e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.70436492 eV/atom
MT_R2SCAN = 3645.68678326 K
STD_R2SCAN = 117.78769244 K
=== DFT corrections end ===
ZrNbC2 ATAT rocksalt B1 SQS; equiatomic cations, full C 1.0 -2.305239326133 2.305239326133 9.220957304532 -2.305239326133 -2.305239326133 0.000000000000 9.220957304532 -9.220957304532 0.000000000000 Zr Nb C 8 8 16 Direct 0.250000000000 0.500000000000 0.187500000000 0.250000000000 0.500000000000 0.437500000000 0.750000000000 0.500000000000 0.312500000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.000000000000 0.750000000000 0.750000000000 0.500000000000 0.062500000000 0.500000000000 0.000000000000 0.125000000000 0.500000000000 0.000000000000 0.875000000000 0.250000000000 0.500000000000 0.687500000000 0.250000000000 0.500000000000 0.937500000000 0.000000000000 0.000000000000 0.250000000000 0.750000000000 0.500000000000 0.562500000000 0.750000000000 0.500000000000 0.812500000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.375000000000 0.500000000000 0.000000000000 0.625000000000 0.000000000000 0.500000000000 0.125000000000 0.000000000000 0.500000000000 0.375000000000 0.000000000000 0.500000000000 0.625000000000 0.000000000000 0.500000000000 0.875000000000 0.500000000000 0.500000000000 0.250000000000 0.750000000000 0.000000000000 0.187500000000 0.500000000000 0.500000000000 0.500000000000 0.750000000000 0.000000000000 0.437500000000 0.500000000000 0.500000000000 0.750000000000 0.750000000000 0.000000000000 0.687500000000 0.500000000000 0.500000000000 0.000000000000 0.750000000000 0.000000000000 0.937500000000 0.250000000000 0.000000000000 0.062500000000 0.250000000000 0.000000000000 0.312500000000 0.250000000000 0.000000000000 0.562500000000 0.250000000000 0.000000000000 0.812500000000
No output files have been received yet.