| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.840717 ± 0.0431 eV/atom
81.1168 ± 4.16 kJ/mol of atoms
|
0.000221411 ± 1.29e-05
eV/(atom K)
21.3629 ± 1.25 J/(mol of atoms K)
|
| PBE |
0.791185 ± 0.0406 eV/atom
76.3377 ± 3.92 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.3629 ± 1.25 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.840717 ± 0.0431 eV/atom
81.1168 ± 4.16 kJ/mol of atoms
|
0.000221411 ± 1.29e-05
eV/(atom K)
21.3629 ± 1.25 J/(mol of atoms K)
|
| R2SCAN |
0.862616 ± 0.0446 eV/atom
83.2298 ± 4.3 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.3629 ± 1.25 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) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— 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] |
|---|---|---|
| 13.3556 ± 0.139 | 15.4702 ± 0.354 | 2.11459 ± 0.383 |
=======================================================================================================
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:
6.8567764561469993 6.8567764561469993 0.0000000000000000
9.1423686081949995 -9.1423686081949995 0.0000000000000000
2.2855921520489999 -2.2855921520489999 -9.1423686081949995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.697 12.929 9.697 70.529 90.000 90.000
In UNIT-cell, number of atoms: 8 8 16 total: 32
Inverse Matrix is:
7.2920563066010025E-002 5.4690422299513500E-002 0.0000000000000000
7.2920563066010025E-002 -5.4690422299513500E-002 0.0000000000000000
0.0000000000000000 2.7345211149759741E-002 -0.10938084459902700
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/6cabb2be-389a-4cfe-acab-066905e8ab5b/Hf8Nb8C16/Dir_lammps
['Hf', 'Nb', 'C']
elements: ['Hf', '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 = -9274.05103
Pressure trial 2: scale=0.995
Pressure = 22429.512
Pressure trial 3: scale=0.9974999999999999
Pressure = 6268.106555
Pressure trial 4: scale=0.9999999999999999
Pressure = -9274.03334
Pressure trial 5: scale=0.9987499999999999
Pressure = -1601.583433
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 = 23546.2247
Pressure trial 2: scale=1.0087499999999998
Pressure = -42308.0242
Pressure trial 3: scale=1.00375
Pressure = -10028.819611
Pressure trial 4: scale=0.9987499999999999
Pressure = 23546.4047
Pressure trial 5: scale=1.00125
Pressure = 6430.6237
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 = 31629.918
Pressure trial 2: scale=1.01125
Pressure = -29272.8751
Pressure trial 3: scale=1.00625
Pressure = -2097.616855
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 = 116210.8871
Pressure trial 2: scale=1.01625
Pressure = 51587.806
Pressure trial 3: scale=1.02625
Pressure = -5361.98793
Pressure trial 4: scale=1.0212500000000002
Pressure = 29150.15132
Pressure trial 5: scale=1.0237500000000002
Pressure = 9244.622805
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 6619.7430206456875
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=1.0237500000000002
Pressure = 77435.2439
Pressure trial 2: scale=1.0337500000000002
Pressure = 44067.7684
Pressure trial 3: scale=1.0437500000000002
Pressure = -6729.31592
Pressure trial 4: scale=1.0387500000000003
Pressure = 9794.4418
Pressure trial 5: scale=1.0412500000000002
Pressure = 4467.758114
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 9727.8210194734311
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 = 31426.5247
Pressure trial 2: scale=1.0512500000000002
Pressure = 2467.883701
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 12787.219598622039
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=1.0512500000000002
Pressure = 34937.1254
Pressure trial 2: scale=1.0612500000000002
Pressure = 3348.86256
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 17738.948580633998
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=1.0612500000000002
Pressure = -14102.253601
Pressure trial 2: scale=1.0562500000000004
Pressure = 12706.2857
Pressure trial 3: scale=1.0587500000000003
Pressure = -14400.376513
Pressure trial 4: scale=1.0575000000000003
Pressure = -13189.004579
Pressure trial 5: scale=1.0562500000000004
Pressure = 4416.415482
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 17752.179163339184
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=1.0512500000000002
Pressure = 6959.67977
Pressure trial 2: scale=1.0612500000000002
Pressure = -29754.57976
Pressure trial 3: scale=1.0562500000000004
Pressure = -18970.10707
Pressure trial 4: scale=1.0512500000000005
Pressure = 450.52123
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=1.0512500000000005
Pressure = -734.242304
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=1.0512500000000005
Pressure = 1726.762557
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=1.0562500000000004
Pressure = 7816.674767
Pressure trial 2: scale=1.0662500000000004
Pressure = -20173.96263
Pressure trial 3: scale=1.0612500000000005
Pressure = -16040.170827
Pressure trial 4: scale=1.0562500000000006
Pressure = 869.00739
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=1.0562500000000006
Pressure = 2493.65133
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=1.0562500000000006
Pressure = 2684.299448
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': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.0910114201788 105.54243245322643
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 0 4 4
4400 0 1 1
current fit
1 3797.0910114201788 105.54243245322643
possibilities:
current fit
0 3797.0910114201788 105.54243245322643
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 -10.231461 0.130167 1012.289649 12.235106 -687.938245 -0.00000014 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.161612 0.192882 1500.010450 12.381485 -1344.452972 0.00000054 up 0.00000000e+00 solid solid solid 0.00000000e+00 1.84722747e-08 Both original halves agree 11100 RESOLVED
2000/1 -10.056126 0.259529 2018.314705 12.477056 27792.526455 -0.00001441 down 0.00000000e+00 P1 (1) solid solid solid 1.34314915e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -9.934037 0.363547 2827.249700 12.766115 17669.229060 -0.00003932 down 1.16327443e-07 P1 (1) solid solid solid 4.68615716e-08 1.26483013e-07 Both original halves agree 11100 RESOLVED
3600/1 -9.670577 0.468586 3644.116735 13.495043 -1585.194460 -0.00002818 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.81053985e-08 Both original halves agree 11100 RESOLVED
3600/2 -9.665308 0.472254 3672.647090 13.752753 -34685.369300 -0.00004312 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
3600/3 -9.759224 0.461620 3589.947525 13.120654 21609.917805 -0.00002934 down 0.00000000e+00 P1 (1) solid solid solid 5.73987479e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED
3600/4 -9.820238 0.455478 3542.178020 12.926686 30850.696600 -0.00003376 down 5.25595711e-08 P1 (1) solid solid solid 0.00000000e+00 7.63572455e-08 Both original halves agree 21400 RESOLVED
4000/1 -8.892211 0.510708 3971.695350 15.782863 -5360.273949 0.00002326 up 8.25383465e-05 P1 (1) liquid liquid liquid 1.03332283e-04 5.62092515e-05 Both original halves agree 21100 RESOLVED
4000/2 -8.961299 0.515888 4011.978940 15.088760 14547.916470 0.00002874 up 7.08798571e-05 P1 (1) liquid liquid liquid 5.80583614e-05 5.64768246e-05 Both original halves agree 11200 RESOLVED
4000/3 -8.898727 0.510371 3969.073775 15.745183 -8964.588725 0.00002482 up 5.67970295e-05 P1 (1) liquid liquid liquid 6.71015944e-05 4.08920675e-05 Both original halves agree 21300 RESOLVED
4000/4 -8.932068 0.502139 3905.054235 15.093523 21778.666940 0.00004248 up 7.06600821e-05 P1 (1) liquid liquid liquid 6.69454044e-05 5.82045183e-05 Both original halves agree 11400 RESOLVED
4400/1 -8.879990 0.561428 4366.139670 15.343538 19907.341216 0.00003138 up 1.40070981e-04 P1 (1) liquid liquid liquid 1.59044253e-04 1.21097709e-04 Both original halves agree 11100 RESOLVED
500/1 -10.294734 0.063470 493.597481 12.093107 642.792402 0.00000030 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 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/6cabb2be-389a-4cfe-acab-066905e8ab5b/Hf8Nb8C16/Dir_lammps/cost_table.out
Collected 58 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 58
Total wall time = 2:34:25
Total seconds = 9265
Total GPU hours = 2.57
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.091011420179
STD_LMP = 105.54243245322643
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.74679557
PBE_energy_eV_per_atom = -10.55507493
N_solid_PBE = 4
SEM_lammps_solid_PBE = 3.74715500e-02 eV/atom
SEM_PBE_solid = 3.64494463e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.90607891
PBE_energy_eV_per_atom = -9.76388997
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 2.12745521e-02 eV/atom
SEM_PBE_liquid = 1.79135592e-02 eV/atom
DH_LMP_raw_PBE = 0.84071667 eV/atom
DH_LMP_PBE = 0.84071667 eV/atom
DH_PBE = 0.79118496 eV/atom
STD_DH_LMP_PBE = 4.30897160e-02 eV/atom
STD_DH_PBE = 4.06135167e-02 eV/atom
COV_DH_PBE_LMP = 1.73905838e-03 (eV/atom)^2
DH_raw_PBE = 0.79118496 eV/atom
MT_PBE = 3573.38141289 K
STD_PBE = 101.42209046 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.091011420179
STD_LMP = 105.54243245322643
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.74679557
R2SCAN_energy_eV_per_atom = -23.47141800
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 3.74715500e-02 eV/atom
SEM_R2SCAN_solid = 3.95413524e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.90607891
R2SCAN_energy_eV_per_atom = -22.60880206
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 2.12745521e-02 eV/atom
SEM_R2SCAN_liquid = 2.05278506e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.84071667 eV/atom
DH_LMP_R2SCAN = 0.84071667 eV/atom
DH_R2SCAN = 0.86261594 eV/atom
STD_DH_LMP_R2SCAN = 4.30897160e-02 eV/atom
STD_DH_R2SCAN = 4.45523423e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.90889907e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.86261594 eV/atom
MT_R2SCAN = 3895.99890906 K
STD_R2SCAN = 110.37920089 K
=== DFT corrections end ===
HfNbC2 ATAT rocksalt B1 SQS; equiatomic cations, full C 1.0 -2.285592152049 2.285592152049 9.142368608195 -2.285592152049 -2.285592152049 0.000000000000 9.142368608195 -9.142368608195 0.000000000000 Hf 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.