Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— 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] |
|---|---|---|
| 16.268 ± 0.0532 | 16.9908 ± 0.0814 | 0.722865 ± 0.0651 |
=======================================================================================================
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:
0.0000000000000000 9.9869672200000004 6.5122307499999996
-7.2634832800000000 -4.9934836100000002 6.5122307499999996
7.2634832800000000 -4.9934836100000002 6.5122307499999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.923 10.959 10.959 83.025 93.273 93.273
In UNIT-cell, number of atoms: 4 4 total: 8
Inverse Matrix is:
0.0000000000000000 -6.8837495830237544E-002 6.8837495830237544E-002
6.6753665250006367E-002 -3.3376832625003183E-002 -3.3376832625003183E-002
5.1185737442324714E-002 5.1185737442324714E-002 5.1185737442324714E-002
In SUPER-cell, number of atoms: 48 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/f40b343f-11b5-44f8-b2f4-f504c3b95520/Ti4Si4/Dir_lammps
['Ti', 'Si']
elements: ['Ti', 'Si']
counts: [48, 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 = 3608.08496
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 = 31061.9367
Pressure trial 2: scale=1.01
Pressure = -5475.24244
Pressure trial 3: scale=1.0050000000000001
Pressure = 11985.31912
Pressure trial 4: scale=1.0075
Pressure = 3006.45201
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 = 58161.0903
Pressure trial 2: scale=1.0175
Pressure = 20891.0444
Pressure trial 3: scale=1.0275
Pressure = -1676.082338
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=1.0275
Pressure = 22119.48614
Pressure trial 2: scale=1.0375
Pressure = -6227.49687
Pressure trial 3: scale=1.0325000000000002
Pressure = 5944.28466
Pressure trial 4: scale=1.0350000000000001
Pressure = 518.006356
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 6602.8259754726823
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=1.0350000000000001
Pressure = 27447.429573
Pressure trial 2: scale=1.0450000000000002
Pressure = 6495.588413
Pressure trial 3: scale=1.0550000000000002
Pressure = -15075.23398
Pressure trial 4: scale=1.0500000000000003
Pressure = 1896.65429
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, '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: 2050.4090095999995 10809.572250680976
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0350000000000001
Pressure = 21149.73519
Pressure trial 2: scale=1.0450000000000002
Pressure = -978.77526
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 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': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.760341586611
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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=1.0350000000000001
Pressure = -401.734867
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: 2000/2 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': 1, 'liquid': 2}
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: 2009.2417015000001 10648.581909918530
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1.5 0.5 2
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 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=1.0350000000000001
Pressure = -13318.86055
Pressure trial 2: scale=1.0300000000000002
Pressure = 3106.878789
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2200, 2200, 1
Adaptive temp step = 100
2200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/1, step_param=1000
Pressure trial 1: scale=1.0350000000000001
Pressure = 11596.93111
Pressure trial 2: scale=1.0450000000000002
Pressure = -8726.895154
Pressure trial 3: scale=1.0400000000000003
Pressure = -4457.774183
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 9 trajectories
Wrote phase_pred.csv: {'solid': 5, 'unresolved': 1, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2020.9401234240004 10874.301566075706
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 1.5 0.5 2
2200 0 1 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/1, step_param=1000
Pressure trial 1: scale=1.0350000000000001
Pressure = -1802.079238
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0350000000000001
Pressure = 7117.585747
Pressure trial 2: scale=1.0450000000000002
Pressure = -21431.91011
Pressure trial 3: scale=1.0400000000000003
Pressure = -5784.746354
Pressure trial 4: scale=1.0350000000000004
Pressure = 528.475917
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: 2000/3 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': 6, 'unresolved': 2, 'liquid': 3}
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: 2009.1316745567999 10286.968388236091
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 2 1 3
2200 0 1 1
2400 0 1 1
2800 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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/2, step_param=1100
Pressure trial 1: scale=1.0350000000000001
Pressure = -3879.89609
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/3, step_param=1200
Pressure trial 1: scale=1.0350000000000001
Pressure = 546.90041
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1875/4, step_param=1300
Pressure trial 1: scale=1.0350000000000001
Pressure = -3316.745341
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0350000000000004
Pressure = 376.85361
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: 2000/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 9, 'unresolved': 3, 'liquid': 3}
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: 2192.3753388330342 446.74275673050755
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2.5 1.5 4
2200 0 1 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
2200, 2200, 4
Adaptive temp step = 100
2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/2, step_param=1100
Pressure trial 1: scale=1.0400000000000003
Pressure = -3202.82354
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/3, step_param=1200
Pressure trial 1: scale=1.0400000000000003
Pressure = 4674.51221
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2200/4, step_param=1300
Pressure trial 1: scale=1.0400000000000003
Pressure = -437.200503
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2200, 2200, 4
Adaptive temp step = 100
2200 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': 9, 'unresolved': 3, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2024.6085781350052 47.812024542959790
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2.5 1.5 4
2200 0 4 4
2400 0 1 1
2800 0 1 1
current fit
1 2024.6085781350052 47.812024542959790
possibilities:
current fit
0 2024.6085781350052 47.812024542959790
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 maise_half maise_quarter maise_eighth
1000/1 -7.251703 0.127333 990.248829 15.471247 1191.701667 0.00000046 up 9.81792151e-09 P1 (1) solid solid solid 0.00000000e+00 9.54799373e-09 Both original halves agree 11100 RESOLVED 0.998262 0.998234 0.997272
1500/1 -7.062994 0.192273 1495.275455 15.915793 7633.290082 -0.00000231 down 2.64487253e-07 P1 (1) solid solid solid 1.37639254e-07 3.91335252e-07 Both original halves agree 11100 RESOLVED 0.950083 0.947391 0.942877
1750/1 -7.125261 0.227198 1766.879190 16.051496 -7017.030700 -0.00000249 down 1.40506389e-06 P1 (1) solid solid solid 0.00000000e+00 2.81825242e-06 Both original halves agree 51100 RESOLVED 0.959904 0.982610 0.991645
1875/1 -6.970954 0.238289 1853.138110 16.250282 10159.101345 -0.00000456 down 1.02127302e-06 P1 (1) solid solid solid 9.97504419e-08 1.77799718e-06 Both original halves agree 11100 RESOLVED 0.935499 0.931521 0.924740
1875/2 -6.994842 0.236286 1837.555700 16.274108 3058.648678 -0.00000453 down 1.59356918e-07 P1 (1) solid solid solid 0.00000000e+00 2.81859965e-07 Both original halves agree 31200 RESOLVED 0.941477 0.954863 0.957091
1875/3 -7.106617 0.241518 1878.244725 16.027505 -1169.943821 -0.00000682 down 3.76996493e-07 P1 (1) solid solid solid 1.43690651e-08 7.39623920e-07 Both original halves agree 31300 RESOLVED 0.971632 0.991316 0.995048
1875/4 -7.007810 0.244349 1900.262235 16.197738 4634.264280 -0.00000190 down 1.06385541e-06 P1 (1) solid solid solid 1.12731979e-08 1.94543164e-06 Both original halves agree 51400 RESOLVED 0.933290 0.944656 0.947670
2000/1 -7.091727 0.259945 2021.553875 16.147928 -4202.659041 -0.00000172 down 1.00681122e-06 P1 (1) solid solid solid 0.00000000e+00 2.14185802e-06 Both original halves agree 71100 RESOLVED 0.945582 0.967858 0.988220
2000/2 -6.907507 0.254931 1982.559020 16.571223 3116.318137 -0.00000030 down 6.33689305e-06 P1 (1) unresolved unresolved unresolved 3.47982533e-06 9.19396078e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 0.862543 0.881525 0.903293
2000/3 -6.880034 0.256400 1993.982415 16.679187 502.410172 0.00000008 up 4.35328278e-06 P1 (1) unresolved solid unresolved 1.82751972e-06 6.87904584e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000 0.868191 0.878769 0.869299
2000/4 -6.914713 0.256920 1998.029025 16.519988 5978.540092 -0.00000033 down 7.68510378e-06 P1 (1) unresolved unresolved liquid 3.22528907e-06 1.21449185e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 0.904735 0.890615 0.901699
2200/1 -6.713201 0.277520 2158.230995 17.236387 61.568854 0.00001058 up 3.61045058e-05 P1 (1) liquid liquid liquid 3.01855342e-05 4.20234774e-05 Both original halves agree 21100 RESOLVED 0.759103 0.704293 0.669528
2200/2 -6.705996 0.283945 2208.195445 17.342188 -2730.179923 0.00000569 up 3.29079132e-05 P1 (1) liquid liquid liquid 2.51186018e-05 4.06972245e-05 Both original halves agree 21200 RESOLVED 0.626151 0.613497 0.648160
2200/3 -6.724565 0.285549 2220.672405 17.228920 -1304.648555 0.00000337 up 3.38724560e-05 P1 (1) liquid liquid liquid 2.75700900e-05 4.01748219e-05 Both original halves agree 11300 RESOLVED 0.652688 0.674704 0.693797
2200/4 -6.715796 0.283408 2204.020885 17.238168 -1976.653372 0.00000593 up 3.88806533e-05 P1 (1) liquid liquid liquid 2.53699891e-05 4.47325684e-05 Both original halves agree 31400 RESOLVED 0.631403 0.624941 0.663661
2400/1 -6.648669 0.305349 2374.650165 17.586715 -1293.986565 0.00000859 up 4.68732558e-05 P1 (1) liquid liquid liquid 3.36295176e-05 5.27247415e-05 Both original halves agree 11100 RESOLVED 0.600300 0.659105 0.677584
2800/1 -6.547037 0.356661 2773.699085 18.192036 -2523.158749 0.00000621 up 9.78527375e-05 P1 (1) liquid liquid liquid 9.94268514e-05 9.62786236e-05 Both original halves agree 11100 RESOLVED 0.600744 0.607480 0.627207
500/1 -7.349737 0.064603 502.406893 15.160271 -1712.208514 0.00000017 up 0.00000000e+00 Pnma (62) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999850 0.999815 0.999705
======================================================================================================================================================
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 9, 'unresolved': 3, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/f40b343f-11b5-44f8-b2f4-f504c3b95520/Ti4Si4/Dir_lammps/cost_table.out
Collected 54 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 54
Total wall time = 4:24:02
Total seconds = 15842
Total GPU hours = 4.40
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 2024.6085781350052
STD_LMP = 47.81202454295979
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2024.6085781350052
STD_LMP = 47.81202454295979
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Ti4 Si4 1.0 3.6317416400000000 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.9934836100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5122307499999996 Ti Si 4 4 direct 0.2500000000000000 0.3717841900000000 0.6756838300000000 Ti 0.7500000000000000 0.6282158100000000 0.3243161700000000 Ti 0.7500000000000000 0.8717841900000000 0.8243161700000000 Ti 0.2500000000000000 0.1282158100000000 0.1756838300000000 Ti 0.2500000000000000 0.8553978900000000 0.5439299900000000 Si 0.7500000000000000 0.1446021100000000 0.4560700100000000 Si 0.7500000000000000 0.3553978900000000 0.9560700100000000 Si 0.2500000000000000 0.6446021100000000 0.0439299900000000 Si
No output files have been received yet.