Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.120636 ± 0.0184 eV/atom
11.6396 ± 1.77 kJ/mol of atoms
|
6.72115e-05 ± 1.05e-05
eV/(atom K)
6.48492 ± 1.01 J/(mol of atoms K)
|
| PBE |
0.121389 ± 0.0187 eV/atom
11.7123 ± 1.81 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
6.48492 ± 1.01 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.120636 ± 0.0184 eV/atom
11.6396 ± 1.77 kJ/mol of atoms
|
6.72115e-05 ± 1.05e-05
eV/(atom K)
6.48492 ± 1.01 J/(mol of atoms K)
|
| R2SCAN |
0.181117 ± 0.0256 eV/atom
17.4751 ± 2.47 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
6.48492 ± 1.01 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) |
65.5035 J/(mol of atoms K)
0.000678896 eV/(atom K)
|
65.5035 J/(mol of atoms K)
0.000678896 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
65.5035 J/(mol of atoms K)
0.000678896 eV/(atom K)
|
65.5035 J/(mol of atoms K)
0.000678896 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] |
|---|---|---|
| 12.6642 ± 0.348 | 17.0443 ± 0.753 | 4.38011 ± 0.881 |
=======================================================================================================
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:
10.663720000000000 0.53574800000000000 5.0035259999999999
-2.6659299999999999 20.477386999999997 -5.0035259999999999
-5.3318599999999998 1.0714960000000000 10.007052000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.791 21.248 11.389 93.296 92.652 99.765
In UNIT-cell, number of atoms: 12 4 34 total: 50
Inverse Matrix is:
7.5020724475136261E-002 0.0000000000000000 -3.7510362237568130E-002
1.9035712662579862E-002 4.7589281656449649E-002 1.4276784496934897E-002
3.7933580241703180E-002 -5.0955790914006625E-003 7.8414950029106700E-002
In SUPER-cell, number of atoms: 60 20 170 total: 250
POSCAR_STRCT atoms = 250
Accepted radius = 11 with 250 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/42746487-9434-4d4d-9b2b-d75f576865a5/Zr12Nb4O34/Dir_lammps
['Zr', 'Nb', 'O']
elements: ['Zr', 'Nb', 'O']
counts: [60, 20, 170]
solid atom IDs: 1:250
liquid atom IDs: 251:500
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 = 4903.492622
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=1.0
Pressure = 36195.96
Pressure trial 2: scale=1.01
Pressure = -5494.000311
Pressure trial 3: scale=1.0050000000000001
Pressure = 12006.65685
Pressure trial 4: scale=1.0075
Pressure = -55.895866
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=1.0075
Pressure = 41843.2856
Pressure trial 2: scale=1.0175
Pressure = 20799.47186
Pressure trial 3: scale=1.0275
Pressure = -11630.945179
Pressure trial 4: scale=1.0225000000000002
Pressure = 3440.36545
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=1.0225000000000002
Pressure = 47754.7367
Pressure trial 2: scale=1.0325000000000002
Pressure = 36268.7893
Pressure trial 3: scale=1.0425000000000002
Pressure = 14349.96831
Pressure trial 4: scale=1.0525000000000002
Pressure = 11707.5717
Pressure trial 5: scale=1.0625000000000002
Pressure = -4328.247
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7258.2911724982359
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/1, step_param=1000
Pressure trial 1: scale=1.0625000000000002
Pressure = -23048.367956
Pressure trial 2: scale=1.0575000000000003
Pressure = -11584.98153
Pressure trial 3: scale=1.0525000000000004
Pressure = -9201.8998
Pressure trial 4: scale=1.0475000000000005
Pressure = 4802.4498
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1750/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 3, 'unresolved': 1, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1743.0403085000000 7111.8599632671576
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0.5 0.5 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/1, step_param=1000
Pressure trial 1: scale=1.0225000000000002
Pressure = 6570.20942
Pressure trial 2: scale=1.0325000000000002
Pressure = -18312.411821
Pressure trial 2: scale=1.0575000000000003
Pressure = -12810.64036
Pressure trial 3: scale=1.0525000000000004
Pressure = 1668.50734
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1875/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 4, 'unresolved': 2, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1806.5244459999999 6852.4164015995339
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0.5 0.5 1
1875 0.5 0.5 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/2, step_param=1100
Pressure trial 1: scale=1.0275000000000003
Pressure = -5198.712664
Pressure trial 2: scale=1.0225000000000004
Pressure = 4842.812386
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/3, step_param=1200
Pressure trial 1: scale=1.0225000000000004
Pressure = 12594.7482
Pressure trial 2: scale=1.0325000000000004
Pressure = -4075.11285
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1625/4, step_param=1300
Pressure trial 1: scale=1.0325000000000004
Pressure = -14580.33839
Pressure trial 2: scale=1.0275000000000005
Pressure = 9746.49854
Pressure trial 3: scale=1.0300000000000005
Pressure = 2845.69342
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1750, 1750, 4
Adaptive temp step = 100
1750 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/2, step_param=1100
Pressure trial 1: scale=1.0475000000000005
Pressure = -5892.5623
Pressure trial 2: scale=1.0425000000000006
Pressure = -15620.79641
Pressure trial 3: scale=1.0375000000000008
Pressure = 16220.47532
Pressure trial 4: scale=1.0400000000000007
Pressure = 957.76225
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1750/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 7, 'unresolved': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1794.5914400000001 6495.1099196838741
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 1 1 2
1875 0.5 0.5 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1750/3, step_param=1200
Pressure trial 1: scale=1.0400000000000007
Pressure = 7276.290532
Pressure trial 2: scale=1.0500000000000007
Pressure = -3574.90586
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts
1750, 1750, 4
Adaptive temp step = 100
1750 K: 4/4 usable completed; 1 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.0525000000000004
Pressure = 1431.55642
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1875/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 5 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1811.6819210600001 5999.5351270591191
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2.5 1.5 4
1875 1 1 2
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0525000000000004
Pressure = 4755.2396
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0525000000000004
Pressure = 1314.45655
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1875 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0625000000000002
Pressure = -1111.4281
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0625000000000002
Pressure = -3150.8025
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0625000000000002
Pressure = -5888.17194
Pressure trial 2: scale=1.0575000000000003
Pressure = 1326.28496
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1875, 1875, 4
Adaptive temp step = 100
1875 K: 4/4 usable completed; 2 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 19 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 5, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 5 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1794.8774238224873 57.775747139738357
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 2.5 1.5 4
1875 1 3 4
2000 0 4 4
current fit
1 1794.8774238224873 57.775747139738357
possibilities:
current fit
1 1794.8841194318270 57.844991814449209
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 -9.176035 0.129612 1004.734057 11.561025 8251.865652 -0.00000132 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.099369 0.195096 1512.349315 11.880297 7387.121609 -0.00000293 down 1.16335496e-07 P1 (1) solid solid solid 5.11803682e-08 1.62586667e-07 Both original halves agree 11100 RESOLVED
1625/1 -9.066090 0.211901 1642.622130 12.186968 -968.956889 -0.00000588 down 3.86889721e-07 P1 (1) solid solid solid 6.09925575e-07 1.63853867e-07 Both original halves agree 11100 RESOLVED
1625/2 -9.056839 0.209781 1626.190225 12.127357 -877.844427 -0.00000303 down 1.28670189e-07 P1 (1) solid solid solid 0.00000000e+00 9.99221717e-09 Both original halves agree 11200 RESOLVED
1625/3 -9.059011 0.208340 1615.016145 12.104749 4803.714367 -0.00000379 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
1625/4 -9.061088 0.211918 1642.751145 12.229856 -1520.227723 -0.00000757 down 5.23830614e-07 P1 (1) solid solid solid 3.89579581e-07 6.58081647e-07 Both original halves agree 11400 RESOLVED
1750/1 -8.924374 0.226574 1756.366535 16.442804 -2490.105613 0.00000049 up 1.02140496e-05 P1 (1) unresolved liquid unresolved 1.23790937e-05 8.04900554e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000
1750/2 -8.919315 0.222214 1722.569710 16.347528 -2345.469778 0.00000040 up 6.08234765e-06 P1 (1) unresolved unresolved unresolved 4.92224368e-06 5.94301357e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
1750/3 -8.926811 0.225975 1751.724565 16.591449 -1646.169567 0.00000026 up 8.27160271e-06 P1 (1) unresolved unresolved unresolved 9.01873261e-06 6.33116963e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000
1750/4 -8.974523 0.226186 1753.357475 14.100743 -5662.234255 -0.00000037 down 1.27974565e-06 P1 (1) solid solid solid 0.00000000e+00 2.26607284e-06 Both original halves agree 21400 RESOLVED
1875/1 -8.892775 0.239474 1856.366180 17.274651 -490.946875 0.00000039 up 1.03550922e-05 P1 (1) unresolved liquid unresolved 1.07159919e-05 7.36479266e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000
1875/2 -8.890694 0.240395 1863.507210 16.955152 -448.391921 0.00000041 up 8.20033990e-06 P1 (1) unresolved unresolved unresolved 9.05766642e-06 7.34301338e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
1875/3 -8.907749 0.243351 1886.420980 15.700727 8497.267940 0.00000151 up 1.24446588e-05 P1 (1) liquid liquid liquid 1.07876874e-05 1.16148279e-05 Both original halves agree 21300 RESOLVED
1875/4 -8.896160 0.242576 1880.409985 16.610361 2170.144713 0.00000093 up 1.45377201e-05 P1 (1) liquid liquid liquid 1.60430893e-05 1.14586249e-05 Both original halves agree 41400 RESOLVED
2000/1 -8.886613 0.257774 1998.226705 14.794912 10835.646355 0.00000216 up 1.98771683e-05 P1 (1) liquid liquid liquid 1.85472815e-05 2.12070552e-05 Both original halves agree 11100 RESOLVED
2000/2 -8.888415 0.258588 2004.529530 14.742748 12651.204025 0.00000235 up 1.49833155e-05 P1 (1) liquid liquid liquid 1.59958677e-05 1.04599450e-05 Both original halves agree 11200 RESOLVED
2000/3 -8.882009 0.256578 1988.949085 14.854633 14956.874224 0.00000315 up 1.16138773e-05 P1 (1) liquid liquid liquid 1.26881174e-05 1.05396372e-05 Both original halves agree 11300 RESOLVED
2000/4 -8.884473 0.257066 1992.734175 14.683353 7002.976535 0.00000256 up 1.55855376e-05 P1 (1) liquid liquid liquid 9.80284724e-06 1.27709690e-05 Both original halves agree 11400 RESOLVED
500/1 -9.245989 0.064397 499.197867 11.425955 -2378.827102 -0.00000002 down 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 19 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 5, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 5 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/42746487-9434-4d4d-9b2b-d75f576865a5/Zr12Nb4O34/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 64
Total wall time = 13:33:18
Total seconds = 48798
Total GPU hours = 13.55
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1794.8774238224873
STD_LMP = 57.77574713973836
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.04538964
PBE_energy_eV_per_atom = -9.16731020
N_solid_PBE = 5
SEM_lammps_solid_PBE = 1.70779509e-02 eV/atom
SEM_PBE_solid = 1.75285334e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.92475327
PBE_energy_eV_per_atom = -9.04592116
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 6.77545092e-03 eV/atom
SEM_PBE_liquid = 6.54709110e-03 eV/atom
DH_LMP_raw_PBE = 0.12063637 eV/atom
DH_LMP_PBE = 0.12063637 eV/atom
DH_PBE = 0.12138904 eV/atom
STD_DH_LMP_PBE = 1.83728915e-02 eV/atom
STD_DH_PBE = 1.87113304e-02 eV/atom
COV_DH_PBE_LMP = 3.43246976e-04 (eV/atom)^2
Cp_solid_PBE = 6.78896400e-04 eV/atom/K
Cp_liquid_PBE = 6.78896400e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.12138904 eV/atom
MT_PBE = 1806.07585981 K
STD_PBE = 60.24053422 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1794.8774238224873
STD_LMP = 57.77574713973836
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.04538964
R2SCAN_energy_eV_per_atom = -14.72269210
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 1.70779509e-02 eV/atom
SEM_R2SCAN_solid = 2.47323696e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.92475327
R2SCAN_energy_eV_per_atom = -14.54157518
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 6.77545092e-03 eV/atom
SEM_R2SCAN_liquid = 6.52165629e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.12063637 eV/atom
DH_LMP_R2SCAN = 0.12063637 eV/atom
DH_R2SCAN = 0.18111692 eV/atom
STD_DH_LMP_R2SCAN = 1.83728915e-02 eV/atom
STD_DH_R2SCAN = 2.55777658e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.65806088e-04 (eV/atom)^2
Cp_solid_R2SCAN = 6.78896400e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.78896400e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.18111692 eV/atom
MT_R2SCAN = 2694.73178549 K
STD_R2SCAN = 105.64691160 K
=== DFT corrections end ===
Zr12 Nb4 O34 1.0 2.6659299999999999 21.0131349999999983 0.0000000000000000 -2.6659299999999999 21.0131349999999983 0.0000000000000000 0.0000000000000000 0.5357480000000000 5.0035259999999999 Zr Nb O 12 4 34 direct 0.7378410000000000 0.2621590000000000 0.5000000000000000 Zr 0.2350200000000000 0.7649800000000000 0.0000000000000000 Zr 0.8127300000000000 0.0548640000000000 0.0425590000000000 Zr 0.3269370000000000 0.4149560000000000 0.1099890000000000 Zr 0.8314350000000000 0.9116490000000000 0.6379180000000000 Zr 0.1953010000000000 0.4219240000000000 0.6984030000000000 Zr 0.2188900000000000 0.2820060000000000 0.2391020000000000 Zr 0.7179940000000000 0.7811100000000000 0.7608980000000000 Zr 0.5780760000000000 0.8046990000000001 0.3015970000000000 Zr 0.0883510000000000 0.1685650000000000 0.3620820000000000 Zr 0.5850440000000000 0.6730630000000000 0.8900110000000000 Zr 0.9451360000000000 0.1872700000000000 0.9574410000000000 Zr 0.3132270000000000 0.5535570000000000 0.5825730000000000 Nb 0.7010030000000000 0.9206350000000000 0.1628880000000000 Nb 0.0793650000000000 0.2989970000000000 0.8371120000000000 Nb 0.4464430000000000 0.6867730000000000 0.4174270000000000 Nb 0.3808970000000000 0.5650100000000000 0.3322930000000000 O 0.8881440000000000 0.0634590000000000 0.2147380000000000 O 0.0570760000000000 0.8693590000000000 0.7596320000000000 O 0.5462830000000000 0.3800540000000000 0.8012280000000001 O 0.9838140000000000 0.8478430000000000 0.4048820000000000 O 0.4705920000000000 0.3582700000000000 0.2871790000000000 O 0.0893530000000000 0.7169860000000000 0.8909350000000000 O 0.5739400000000000 0.2322300000000000 0.7948640000000000 O 0.6679890000000001 0.0464740000000000 0.2908180000000000 O 0.1598080000000000 0.5519320000000000 0.4760560000000000 O 0.9982640000000000 0.6827250000000000 0.9520060000000000 O 0.5067370000000000 0.1735610000000000 0.8554030000000000 O 0.8258470000000000 0.7782640000000000 0.5156400000000000 O 0.3562970000000000 0.2472590000000000 0.3346720000000000 O 0.4722420000000000 0.0876040000000000 0.9218840000000000 O 0.9493340000000000 0.6130430000000000 0.0267660000000000 O 0.5741500000000000 0.9129140000000000 0.3909490000000000 O 0.0870860000000000 0.4258500000000000 0.6090510000000000 O 0.9123960000000000 0.5277579999999999 0.0781160000000000 O 0.3869570000000000 0.0506660000000000 0.9732340000000000 O 0.2217360000000000 0.1741530000000000 0.4843600000000000 O 0.7527410000000000 0.6437030000000000 0.6653280000000000 O 0.3172750000000000 0.0017360000000000 0.0479940000000000 O 0.8264390000000000 0.4932630000000000 0.1445970000000000 O 0.9535260000000000 0.3320110000000000 0.7091820000000000 O 0.4480680000000000 0.8401920000000000 0.5239440000000000 O 0.2830140000000000 0.9106470000000000 0.1090650000000000 O 0.7677700000000000 0.4260600000000000 0.2051360000000000 O 0.6417300000000000 0.5294080000000000 0.7128210000000000 O 0.1521570000000000 0.0161860000000000 0.5951180000000000 O 0.1306410000000000 0.9429240000000000 0.2403680000000000 O 0.6199460000000000 0.4537170000000000 0.1987720000000000 O 0.4349900000000000 0.6191030000000000 0.6677070000000001 O 0.9365410000000000 0.1118560000000000 0.7852620000000000 O
No output files have been received yet.