Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.674079 ± 0.0399 eV/atom
65.0387 ± 3.85 kJ/mol of atoms
|
0.000191601 ± 1.28e-05
eV/(atom K)
18.4866 ± 1.23 J/(mol of atoms K)
|
| PBE |
0.642716 ± 0.0376 eV/atom
62.0127 ± 3.62 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.4866 ± 1.23 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.674079 ± 0.0399 eV/atom
65.0387 ± 3.85 kJ/mol of atoms
|
0.000191601 ± 1.28e-05
eV/(atom K)
18.4866 ± 1.23 J/(mol of atoms K)
|
| R2SCAN |
0.689505 ± 0.0403 eV/atom
66.5271 ± 3.89 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.4866 ± 1.23 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) |
14.0618 J/(mol of atoms K)
0.00014574 eV/(atom K)
|
14.0618 J/(mol of atoms K)
0.00014574 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
14.0618 J/(mol of atoms K)
0.00014574 eV/(atom K)
|
14.0618 J/(mol of atoms K)
0.00014574 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] |
|---|---|---|
| 13.4905 ± 0.0969 | 14.9747 ± 0.128 | 1.48428 ± 0.152 |
=======================================================================================================
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:
4.5592847873059998 4.5592847873059998 -9.1185695746119997
-9.1185695746119997 -4.5592847873059998 -4.5592847873059998
-9.1185695746119997 9.1185695746119997 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.168 11.168 12.896 73.221 90.000 99.594
In UNIT-cell, number of atoms: 4 12 16 total: 32
Inverse Matrix is:
2.7416580852335892E-002 -5.4833161704671785E-002 -4.1124871278503838E-002
2.7416580852335892E-002 -5.4833161704671785E-002 6.8541452130839731E-002
-8.2249742557007677E-002 -5.4833161704671785E-002 1.3708290426167946E-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/006906e7-8b16-4b39-b14e-c52a1621eed3/Zr4Nb12C16/Dir_lammps
['Zr', 'Nb', 'C']
elements: ['Zr', '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 = -10398.3509
Pressure trial 2: scale=0.995
Pressure = 21050.5845
Pressure trial 3: scale=0.9974999999999999
Pressure = 5184.805034
Pressure trial 4: scale=0.9999999999999999
Pressure = -10398.34091
Pressure trial 5: scale=0.9987499999999999
Pressure = -2616.612757
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 = 19849.83674
Pressure trial 2: scale=1.0087499999999998
Pressure = -44882.2573
Pressure trial 3: scale=1.00375
Pressure = -12935.33955
Pressure trial 4: scale=0.9987499999999999
Pressure = 19849.88415
Pressure trial 5: scale=1.00125
Pressure = 3234.145571
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 = 41359.1725
Pressure trial 2: scale=1.01125
Pressure = -30831.1485
Pressure trial 3: scale=1.00625
Pressure = 810.404271
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 = 121303.3767
Pressure trial 2: scale=1.01625
Pressure = 53620.5146
Pressure trial 3: scale=1.02625
Pressure = 7033.57476
Pressure trial 4: scale=1.0362500000000001
Pressure = -32500.01198
Pressure trial 5: scale=1.0312500000000002
Pressure = -16890.100932
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 6607.6876113400458
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 = 24487.7902
Pressure trial 2: scale=1.0412500000000002
Pressure = 8923.40915
Pressure trial 3: scale=1.0512500000000002
Pressure = -28026.40993
Pressure trial 4: scale=1.0462500000000003
Pressure = -17529.41271
Pressure trial 5: scale=1.0412500000000005
Pressure = 13366.86155
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 9741.3814387545190
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 = 32390.4654
Pressure trial 2: scale=1.0512500000000005
Pressure = -1430.444
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 12765.385044917995
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 = 13088.93895
Pressure trial 2: scale=1.0612500000000005
Pressure = -3162.316528
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 17730.274194114187
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 = -9710.38397
Pressure trial 2: scale=1.0562500000000006
Pressure = 4183.58075
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 17776.097299386722
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=1.0512500000000005
Pressure = 1223.91155
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=1.0512500000000005
Pressure = -430.5864
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=1.0512500000000005
Pressure = 1366.209239
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=1.0562500000000006
Pressure = -2020.37413
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 = -2642.049099
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 = 2995.080719
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': 6, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3236.5557028068865 404.70397373021785
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 3 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=1.0412500000000005
Pressure = 18478.8378
Pressure trial 2: scale=1.0512500000000005
Pressure = -16893.33567
Pressure trial 3: scale=1.0462500000000006
Pressure = 2451.35418
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': 7, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3391.2764541233869 273.79144425673280
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 1 3 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=1.0462500000000006
Pressure = 3867.9679
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 = -2905.651874
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 = -1181.05625
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': 10, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3518.1476771174102 107.20025821272080
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
4400 0 1 1
current fit
1 3518.1476771174102 107.20025821272080
possibilities:
current fit
0 3518.1476771174102 107.20025821272080
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 -9.912237 0.128106 994.956123 12.084951 1294.429838 -0.00000016 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.844581 0.192545 1495.435280 12.217604 4427.941976 -0.00000060 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.80757631e-09 Both original halves agree 11100 RESOLVED
2000/1 -9.746829 0.260863 2026.036465 12.301324 32682.136300 -0.00003034 down 4.37578255e-08 P1 (1) solid solid solid 1.50465974e-08 4.77905122e-08 Both original halves agree 11100 RESOLVED
2800/1 -9.515954 0.367729 2856.031430 13.193952 -24486.996005 -0.00004389 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3200/1 -9.450779 0.418262 3248.506730 13.241037 -10961.527805 -0.00003789 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3200/2 -9.459262 0.418100 3247.243305 13.254202 -18549.478800 -0.00004063 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
3200/3 -9.413451 0.415060 3223.634710 13.419764 -29173.945570 -0.00004131 down 1.69706364e-07 P1 (1) solid solid solid 1.03967507e-07 4.32063484e-08 Both original halves agree 11300 RESOLVED
3200/4 -9.320408 0.412814 3206.193715 13.480209 5.134549 -0.00001460 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
3600/1 -9.356480 0.473777 3679.672135 13.504195 -11716.921949 -0.00001859 down 0.00000000e+00 P1 (1) solid solid solid 2.76183727e-07 0.00000000e+00 Both original halves agree 21100 RESOLVED
3600/2 -8.770264 0.460771 3578.661065 14.925580 1310.434489 0.00001157 up 6.43425218e-05 P1 (1) liquid liquid liquid 7.38503903e-05 5.48346533e-05 Both original halves agree 31200 RESOLVED
3600/3 -8.749511 0.457342 3552.027505 15.155067 -12460.726199 0.00001517 up 8.95682458e-05 P1 (1) liquid liquid liquid 5.76597804e-05 7.50019645e-05 Both original halves agree 31300 RESOLVED
3600/4 -8.730216 0.463069 3596.509320 15.135657 1906.969465 0.00000823 up 7.20282697e-05 P1 (1) liquid liquid liquid 6.97062337e-05 7.43503057e-05 Both original halves agree 51400 RESOLVED
4000/1 -8.686212 0.517076 4015.957800 14.999325 12980.136875 0.00003395 up 9.46846893e-05 P1 (1) liquid liquid liquid 8.54239158e-05 1.03945463e-04 Both original halves agree 11100 RESOLVED
4000/2 -8.720061 0.507379 3940.649990 14.715119 23943.004565 0.00005115 up 5.64223711e-05 P1 (1) liquid liquid liquid 6.17594948e-05 5.10852473e-05 Both original halves agree 11200 RESOLVED
4000/3 -8.686314 0.515469 4003.482225 15.079721 10813.443509 0.00001978 up 6.54702551e-05 P1 (1) liquid liquid liquid 6.43785268e-05 6.65619833e-05 Both original halves agree 11300 RESOLVED
4000/4 -8.690419 0.509491 3957.047385 15.024778 13771.828835 0.00003016 up 7.37189720e-05 P1 (1) liquid liquid liquid 5.58129371e-05 9.16250069e-05 Both original halves agree 11400 RESOLVED
4400/1 -8.599115 0.571910 4441.842610 15.399481 9387.673206 0.00001323 up 1.29740075e-04 P1 (1) liquid liquid liquid 1.36258538e-04 1.16244077e-04 Both original halves agree 11100 RESOLVED
500/1 -9.978924 0.064632 501.974735 11.940397 814.364443 0.00000010 up 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': 10, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/006906e7-8b16-4b39-b14e-c52a1621eed3/Zr4Nb12C16/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 59
Total wall time = 2:40:50
Total seconds = 9650
Total GPU hours = 2.68
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3518.1476771174102
STD_LMP = 107.2002582127208
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.41361078
PBE_energy_eV_per_atom = -9.57323722
N_solid_PBE = 5
SEM_lammps_solid_PBE = 3.81746553e-02 eV/atom
SEM_PBE_solid = 3.64619419e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.73953190
PBE_energy_eV_per_atom = -8.93052137
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 1.16788859e-02 eV/atom
SEM_PBE_liquid = 9.01408163e-03 eV/atom
DH_LMP_raw_PBE = 0.67407888 eV/atom
DH_LMP_PBE = 0.67407888 eV/atom
DH_PBE = 0.64271585 eV/atom
STD_DH_LMP_PBE = 3.99211809e-02 eV/atom
STD_DH_PBE = 3.75596442e-02 eV/atom
COV_DH_PBE_LMP = 1.49436026e-03 (eV/atom)^2
Cp_solid_PBE = 1.45740479e-04 eV/atom/K
Cp_liquid_PBE = 1.45740479e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.64271585 eV/atom
MT_PBE = 3354.45799817 K
STD_PBE = 103.52502257 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3518.1476771174102
STD_LMP = 107.2002582127208
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.41361078
R2SCAN_energy_eV_per_atom = -17.28215641
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 3.81746553e-02 eV/atom
SEM_R2SCAN_solid = 3.89002695e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.73953190
R2SCAN_energy_eV_per_atom = -16.59265182
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 1.16788859e-02 eV/atom
SEM_R2SCAN_liquid = 1.06478748e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.67407888 eV/atom
DH_LMP_R2SCAN = 0.67407888 eV/atom
DH_R2SCAN = 0.68950460 eV/atom
STD_DH_LMP_R2SCAN = 3.99211809e-02 eV/atom
STD_DH_R2SCAN = 4.03312311e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.60408045e-03 (eV/atom)^2
Cp_solid_R2SCAN = 1.45740479e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.45740479e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.68950460 eV/atom
MT_R2SCAN = 3598.65746438 K
STD_R2SCAN = 111.19614228 K
=== DFT corrections end ===
ZrNb3C4 ATAT rocksalt B1 SQS; 25% Zr, 75% Nb, full C 1.0 2.279642393653 2.279642393653 -4.559284787306 0.000000000000 -6.838927180959 -2.279642393653 -9.118569574612 2.279642393653 -2.279642393653 Zr 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
No output files have been received yet.