Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.770061 ± 0.0491 eV/atom
74.2996 ± 4.74 kJ/mol of atoms
|
0.0001921 ± 1.41e-05
eV/(atom K)
18.5348 ± 1.36 J/(mol of atoms K)
|
| PBE |
0.705554 ± 0.0455 eV/atom
68.0756 ± 4.39 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.5348 ± 1.36 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.770061 ± 0.0491 eV/atom
74.2996 ± 4.74 kJ/mol of atoms
|
0.0001921 ± 1.41e-05
eV/(atom K)
18.5348 ± 1.36 J/(mol of atoms K)
|
| R2SCAN |
0.783433 ± 0.0508 eV/atom
75.5898 ± 4.9 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.5348 ± 1.36 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) |
7.85355 J/(mol of atoms K)
8.13963e-05 eV/(atom K)
|
15.9312 J/(mol of atoms K)
0.000165115 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
7.85355 J/(mol of atoms K)
8.13963e-05 eV/(atom K)
|
15.9312 J/(mol of atoms K)
0.000165115 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] |
|---|---|---|
| 14.6452 ± 0.178 | 16.266 ± 0.289 | 1.62089 ± 0.329 |
=======================================================================================================
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:
5.6758074700000005 8.0268046500000008 6.5538585600000001
2.8379037500000006 -8.0268046500000008 8.1923232000000006
10.405647050000001 -2.6756015500000001 -4.9153939199999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.815 11.815 11.815 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.7372869476047149E-002 1.3347453384302554E-002 7.2076248275233790E-002
6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002
4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/1f660e5c-efbc-4856-b3ca-43186b8fd16a/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -5552.53516
Pressure trial 2: scale=0.995
Pressure = 23914.3026
Pressure trial 3: scale=0.9974999999999999
Pressure = 9060.96432
Pressure trial 4: scale=0.9999999999999999
Pressure = -5552.53531
Pressure trial 5: scale=0.9987499999999999
Pressure = 1742.469306
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 = 22777.1059
Pressure trial 2: scale=1.0087499999999998
Pressure = -37219.7894
Pressure trial 3: scale=1.00375
Pressure = -8164.99129
Pressure trial 4: scale=0.9987499999999999
Pressure = 22777.086
Pressure trial 5: scale=1.00125
Pressure = 6835.96777
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 = 32772.9768
Pressure trial 2: scale=1.01125
Pressure = -25360.5648
Pressure trial 3: scale=1.00625
Pressure = 1828.922871
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 = 59933.3306
Pressure trial 2: scale=1.01625
Pressure = 16866.789742
Pressure trial 3: scale=1.02625
Pressure = -36569.9368
Pressure trial 4: scale=1.0212500000000002
Pressure = -12347.60272
Pressure trial 5: scale=1.0162500000000003
Pressure = 13977.15968
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 6637.5076458339399
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=1.0162500000000003
Pressure = 113131.4388
Pressure trial 2: scale=1.0262500000000003
Pressure = 57408.49906
Pressure trial 3: scale=1.0362500000000003
Pressure = 15659.8274
Pressure trial 4: scale=1.0462500000000003
Pressure = -20317.75555
Pressure trial 5: scale=1.0412500000000005
Pressure = -6607.245951
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 9743.2949980944286
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=1.0412500000000005
Pressure = 31102.0235
Pressure trial 2: scale=1.0512500000000005
Pressure = 4009.04021
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 12750.618182795519
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=1.0512500000000005
Pressure = 36299.625
Pressure trial 2: scale=1.0612500000000005
Pressure = -3035.051447
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 17732.143349766739
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=1.0612500000000005
Pressure = -1282.111868
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 7, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16719.130533539370
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 1 0 1
4400 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 4400.0000000000000 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=1.0612500000000005
Pressure = -11029.66317
Pressure trial 2: scale=1.0562500000000006
Pressure = 9870.60501
Pressure trial 3: scale=1.0587500000000005
Pressure = -1066.680415
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=1.0587500000000005
Pressure = -535.3882
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=1.0587500000000005
Pressure = 5149.67579
Pressure trial 2: scale=1.0687500000000005
Pressure = -31325.88454
Pressure trial 3: scale=1.0637500000000006
Pressure = -11861.87224
Pressure trial 4: scale=1.0587500000000007
Pressure = -3807.87102
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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=1.0612500000000005
Pressure = 2494.512722
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=1.0612500000000005
Pressure = 6080.21803
Pressure trial 2: scale=1.0712500000000005
Pressure = -20087.41198
Pressure trial 3: scale=1.0662500000000006
Pressure = -2501.32175
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=1.0662500000000006
Pressure = -3292.5454
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
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3992.9116500000000 2733.6561631240761
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 2 2 4
4400 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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=1.0512500000000005
Pressure = -9561.886793
Pressure trial 2: scale=1.0462500000000006
Pressure = 11100.794526
Pressure trial 3: scale=1.0487500000000005
Pressure = 7501.76933
Pressure trial 4: scale=1.0512500000000005
Pressure = -8421.5335
Pressure trial 5: scale=1.0500000000000005
Pressure = 2202.13658
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=1.0500000000000005
Pressure = 5984.31429
Pressure trial 2: scale=1.0600000000000005
Pressure = -18975.653322
Pressure trial 3: scale=1.0550000000000006
Pressure = -3309.117401
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=1.0550000000000006
Pressure = -4089.923945
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
3600, 3600, 4
Adaptive temp step = 100
3600 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': 11, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4008.6494239654157 145.45714752325051
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 2 2 4
4400 0 4 4
current fit
1 4008.6494239654157 145.45714752325051
possibilities:
current fit
0 4008.6494239654157 145.45714752325051
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 -10.403574 0.128459 997.584255 12.834799 1299.823985 -0.00000035 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.334157 0.192936 1498.295935 13.000446 -795.995709 -0.00000058 down 2.20873231e-09 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.217939 0.255808 1986.541435 13.194108 10702.733357 -0.00000429 down 4.61663449e-08 solid solid solid 2.57260158e-08 4.67988002e-08 Both original halves agree 11100 RESOLVED
2800/1 -10.087925 0.366661 2847.396580 13.507114 8133.841098 -0.00003598 down 0.00000000e+00 solid solid solid 0.00000000e+00 8.22774072e-08 Both original halves agree 11100 RESOLVED
3600/1 -9.763186 0.475725 3694.364055 14.676661 -34011.848210 -0.00004121 down 2.81217686e-07 solid solid solid 2.56175540e-07 3.06259833e-07 Both original halves agree 11100 RESOLVED
3600/2 -9.689434 0.469256 3644.126325 14.876266 -31089.055100 -0.00003074 down 0.00000000e+00 solid solid solid 1.32709704e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED
3600/3 -9.931207 0.467351 3629.333980 13.900150 7809.061645 -0.00003079 down 1.27092533e-07 solid solid solid 9.45681700e-08 1.59616896e-07 Both original halves agree 21300 RESOLVED
3600/4 -9.687575 0.463834 3602.023030 14.803412 -24009.005925 -0.00003511 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
4000/1 -9.670635 0.518140 4023.749710 14.758729 -14909.467250 -0.00002035 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED
4000/2 -9.090306 0.515951 4006.749720 16.099472 7995.826865 0.00001327 up 3.70423132e-05 liquid liquid liquid 2.22286469e-05 5.18559796e-05 Both original halves agree 31200 RESOLVED
4000/3 -9.038723 0.515204 4000.946980 16.428120 -426.507405 0.00002355 up 5.60821034e-05 liquid liquid liquid 5.73189224e-05 5.48452844e-05 Both original halves agree 21300 RESOLVED
4000/4 -9.825381 0.514169 3992.907455 14.287404 -6736.570085 -0.00002593 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED
4400/1 -9.053462 0.564859 4386.556030 16.026783 18282.174065 0.00003905 up 4.50486756e-05 liquid liquid liquid 3.04953617e-05 5.96019895e-05 Both original halves agree 11100 RESOLVED
4400/2 -8.942934 0.566013 4395.520130 17.044617 -6086.437600 0.00002521 up 8.76104448e-05 liquid liquid liquid 7.24367195e-05 1.02784170e-04 Both original halves agree 21200 RESOLVED
4400/3 -9.015052 0.562726 4369.994585 16.191018 17940.290601 0.00003052 up 6.64898958e-05 liquid liquid liquid 6.50754273e-05 6.79043643e-05 Both original halves agree 11300 RESOLVED
4400/4 -9.007744 0.562424 4367.649000 16.209323 24108.701280 0.00003706 up 6.65335222e-05 liquid liquid liquid 6.62988187e-05 6.67682256e-05 Both original halves agree 11400 RESOLVED
500/1 -10.469929 0.064367 499.856934 12.694259 1008.651756 -0.00000000 down 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': 11, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/1f660e5c-efbc-4856-b3ca-43186b8fd16a/HfC/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 67
Total wall time = 22:19:51
Total seconds = 80391
Total GPU hours = 22.33
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 4008.6494239654157
STD_LMP = 145.4571475232505
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.78829394
PBE_energy_eV_per_atom = -11.21921154
N_solid_PBE = 6
SEM_lammps_solid_PBE = 4.38057678e-02 eV/atom
SEM_PBE_solid = 4.18898410e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.01823333
PBE_energy_eV_per_atom = -10.51365730
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 2.22715653e-02 eV/atom
SEM_PBE_liquid = 1.76356150e-02 eV/atom
DH_LMP_raw_PBE = 0.77006061 eV/atom
DH_LMP_PBE = 0.77006061 eV/atom
DH_PBE = 0.70555424 eV/atom
STD_DH_LMP_PBE = 4.91423231e-02 eV/atom
STD_DH_PBE = 4.54507833e-02 eV/atom
COV_DH_PBE_LMP = 2.21933375e-03 (eV/atom)^2
Cp_solid_PBE = 8.13963068e-05 eV/atom/K
Cp_liquid_PBE = 1.65115057e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.70555424 eV/atom
MT_PBE = 3672.85326907 K
STD_PBE = 135.91447973 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 4008.6494239654157
STD_LMP = 145.4571475232505
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.78829394
R2SCAN_energy_eV_per_atom = -29.28662281
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 4.38057678e-02 eV/atom
SEM_R2SCAN_solid = 4.68284779e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.01823333
R2SCAN_energy_eV_per_atom = -28.50319022
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 2.22715653e-02 eV/atom
SEM_R2SCAN_liquid = 1.97248077e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.77006061 eV/atom
DH_LMP_R2SCAN = 0.77006061 eV/atom
DH_R2SCAN = 0.78343259 eV/atom
STD_DH_LMP_R2SCAN = 4.91423231e-02 eV/atom
STD_DH_R2SCAN = 5.08131320e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.48218186e-03 (eV/atom)^2
Cp_solid_R2SCAN = 8.13963068e-05 eV/atom/K
Cp_liquid_R2SCAN = 1.65115057e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 533.33 K
DH_raw_R2SCAN = 0.78343259 eV/atom
MT_R2SCAN = 4078.25902927 K
STD_R2SCAN = 150.79215630 K
=== DFT corrections end ===
Hf1 C1 1.0 2.8379037400000002 0.0000000000000000 1.6384646400000000 0.9459679100000000 2.6756015500000001 1.6384646400000000 0.0000000000000000 0.0000000000000000 3.2769292800000001 Hf C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.