Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.318319 ± 0.0231 eV/atom
30.7132 ± 2.23 kJ/mol of atoms
|
0.000138431 ± 1.05e-05
eV/(atom K)
13.3566 ± 1.02 J/(mol of atoms K)
|
| PBE |
0.286452 ± 0.0243 eV/atom
27.6385 ± 2.34 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
13.3566 ± 1.02 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] |
|---|---|---|
| 15.0386 ± 0.152 | 18.2522 ± 0.225 | 3.21362 ± 0.283 |
=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-6.6417341599999995 -9.3928288000000002 7.6692112399999992
-3.3208685800000000 9.3928289199999995 9.5865202600000003
-12.176514940000001 3.1309429600000001 -5.7519146400000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.826 13.826 13.826 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-3.1937631946818944E-002 -1.1406308528774183E-002 -6.1593969292359205E-002
-5.1619017704093627E-002 5.0005899046503752E-002 1.4517846453094986E-002
3.9512556546895283E-002 5.1366322743097916E-002 -3.5561300254450250E-002
In SUPER-cell, number of atoms: 66 132 total: 198
POSCAR_STRCT atoms = 198
Accepted radius = 14 with 198 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/502bc464-bbc4-4187-a855-89a2b370bee1/NpO2/Dir_lammps
['Np', 'O']
elements: ['Np', 'O']
counts: [66, 132]
solid atom IDs: 1:198
liquid atom IDs: 199:396
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -3119.12299
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 39876.0051
Pressure trial 2: scale=1.01
Pressure = -8097.477032
Pressure trial 3: scale=1.0050000000000001
Pressure = 13989.5943
Pressure trial 4: scale=1.0075
Pressure = 6561.533807
Pressure trial 5: scale=1.01
Pressure = -4092.212127
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.01
Pressure = 42561.2884
Pressure trial 2: scale=1.02
Pressure = 8030.09636
Pressure trial 3: scale=1.03
Pressure = -12325.32401
Pressure trial 4: scale=1.0250000000000001
Pressure = 5958.83681
Pressure trial 5: scale=1.0275
Pressure = -4254.053193
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0275
Pressure = 33409.2299
Pressure trial 2: scale=1.0375
Pressure = 19059.89163
Pressure trial 3: scale=1.0475
Pressure = 1785.874309
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6615.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.1556753944724
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 resolved; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0475
Pressure = 26244.61569
Pressure trial 2: scale=1.0575
Pressure = 20428.88285
Pressure trial 3: scale=1.0675000000000001
Pressure = 7341.43479
Pressure trial 4: scale=1.0775000000000001
Pressure = -14066.245442
Pressure trial 5: scale=1.0725000000000002
Pressure = -2931.63579
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10811.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10787.759862016934
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 resolved; 0/5 attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0475
Pressure = 12181.34515
Pressure trial 2: scale=1.0575
Pressure = 22.989767
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10877.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10901.674620396476
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 resolved; 1/8 attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0475
Pressure = 4369.92415
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0475
Pressure = 131.375246
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0475
Pressure = 2571.05194
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 resolved; 4/8 attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0575
Pressure = -441.47757
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0575
Pressure = 4374.55647
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0575
Pressure = -1866.345086
Production: at most 10 blocks of 10000 steps, including the first
Unresolved at the 10-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
2400 K: 3/4 resolved; 4/8 attempts
Starting NEW trajectory 2400/5, step_param=1400
Pressure trial 1: scale=1.0575
Pressure = -2942.50335
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 resolved; 5/8 attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5, 'unresolved': 1}
Wrote jobs_results.out (resolved only); 1 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.35 K
Uncertainty = 107.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.4182754676372 108.00480757764444
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.4182754676372 108.00480757764444
possibilities:
current fit
0 2197.4182754676372 108.00480757764444
possibilities:
=== 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
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 4/4 resolved; 4/8 attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 4/4 resolved; 5/8 attempts
2200, 2200, 4
Adaptive temp step = 100
2200 K: 0/4 resolved; 0/8 attempts
Starting NEW trajectory 2200/1, step_param=1000
Pressure trial 1: scale=1.0475
Pressure = 144.901087
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2200 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2200/2, step_param=1100
Pressure trial 1: scale=1.0475
Pressure = 9446.22039
Pressure trial 2: scale=1.0575
Pressure = -5560.91414
Pressure trial 3: scale=1.0525000000000002
Pressure = 340.36971
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2200 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2200/3, step_param=1200
Pressure trial 1: scale=1.0525000000000002
Pressure = -2768.33532
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2200 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2200/4, step_param=1300
Pressure trial 1: scale=1.0525000000000002
Pressure = -1168.15741
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2200 K: 4/4 resolved; 4/8 attempts
2000, 2000, 8
Adaptive temp step = 100
2000 K: 4/8 resolved; 4/12 attempts
Starting NEW trajectory 2000/5, step_param=1400
Pressure trial 1: scale=1.0475
Pressure = 6906.58226
Pressure trial 2: scale=1.0575
Pressure = -16431.923763
Pressure trial 3: scale=1.0525000000000002
Pressure = 1967.62406
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 5/8 resolved; 5/12 attempts
Starting NEW trajectory 2000/6, step_param=1500
Pressure trial 1: scale=1.0525000000000002
Pressure = -7679.702794
Pressure trial 2: scale=1.0475000000000003
Pressure = 6823.4463
Pressure trial 3: scale=1.0500000000000003
Pressure = 1054.96251
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 6/8 resolved; 6/12 attempts
Starting NEW trajectory 2000/7, step_param=1600
Pressure trial 1: scale=1.0500000000000003
Pressure = 632.97265
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 7/8 resolved; 7/12 attempts
Starting NEW trajectory 2000/8, step_param=1700
Pressure trial 1: scale=1.0500000000000003
Pressure = -5524.342326
Pressure trial 2: scale=1.0450000000000004
Pressure = 10437.265071
Pressure trial 3: scale=1.0475000000000003
Pressure = -1885.376166
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 8/8 resolved; 8/12 attempts
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 5, 'unresolved': 1}
Wrote jobs_results.out (resolved only); 1 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2299.41 K
Uncertainty = 52.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2299.8349735189649 52.545918207038845
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2200 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2299.8349735189649 52.545918207038845
possibilities:
current fit
0 2299.8349735189649 52.545918207038845
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 -10.600031 0.128921 999.897459 13.666473 -7477.294220 0.00000131 up 3.10014141e-09 P1 (1) solid solid solid 5.79460876e-09 4.05674058e-10 Both original halves agree 11100 RESOLVED
1500/1 -10.514093 0.192668 1494.316855 13.822495 14781.040685 -0.00000600 down 6.29426972e-08 P1 (1) solid solid solid 9.47844233e-08 3.11009711e-08 Both original halves agree 11100 RESOLVED
2000/1 -10.357504 0.261852 2030.901755 14.840867 -11355.884606 -0.00001622 down 0.00000000e+00 P1 (1) solid solid solid 7.05128186e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/2 -10.341600 0.259381 2011.741825 14.893109 -9542.430820 -0.00001195 down 5.08064363e-07 P1 (1) solid solid solid 0.00000000e+00 1.14673325e-06 Both original halves agree 11200 RESOLVED
2000/3 -10.343386 0.259811 2015.075540 14.973477 -14711.889135 -0.00001495 down 2.87725787e-07 P1 (1) solid solid solid 3.07558228e-07 2.67893345e-07 Both original halves agree 11300 RESOLVED
2000/4 -10.294670 0.259109 2009.633145 15.468739 -28707.537100 -0.00000938 down 0.00000000e+00 P1 (1) solid solid solid 2.42655657e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED
2000/5 -10.367043 0.261146 2025.427235 14.698541 -2172.512340 -0.00001775 down 0.00000000e+00 P1 (1) solid solid solid 6.40457643e-08 0.00000000e+00 Both original halves agree 11500 RESOLVED
2000/6 -10.400456 0.259733 2014.471050 14.362181 10985.432681 -0.00001026 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21600 RESOLVED
2000/7 -10.332744 0.263640 2044.771255 15.153373 -23181.123650 -0.00001365 down 8.79090913e-07 P1 (1) solid solid solid 0.00000000e+00 1.76701454e-06 Both original halves agree 11700 RESOLVED
2000/8 -10.441943 0.257750 1999.091795 14.127060 17347.932635 -0.00001492 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21800 RESOLVED
2200/1 -10.382010 0.285690 2215.785870 14.505896 7617.538464 -0.00000784 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31100 RESOLVED
2200/2 -10.323852 0.288618 2238.496065 14.818788 5770.009821 -0.00000515 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31200 RESOLVED
2200/3 -10.273199 0.289082 2242.101020 15.459007 -23330.545150 -0.00001161 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
2200/4 -10.360694 0.282612 2191.913395 14.585451 5994.414614 -0.00000503 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 41400 RESOLVED
2400/1 -10.040826 0.308578 2393.307655 17.851598 1824.236424 0.00000711 up 3.70947394e-05 P1 (1) liquid liquid liquid 3.48485825e-05 3.93408963e-05 Both original halves agree 21100 RESOLVED
2400/2 -10.036750 0.311190 2413.561890 17.870615 279.783105 0.00000681 up 4.73855133e-05 P1 (1) liquid liquid liquid 5.25871151e-05 4.21839115e-05 Both original halves agree 21200 RESOLVED
2400/3 -10.023943 0.306617 2378.098000 18.383419 -4708.365285 0.00000451 up 5.44903318e-05 P1 (1) liquid liquid liquid 5.22996769e-05 5.66809867e-05 Both original halves agree 31300 RESOLVED
2400/4 -10.022611 0.308587 2393.380595 18.314886 -1320.430341 0.00000042 up 4.38174206e-05 P1 (1) unresolved unresolved unresolved 4.32928695e-05 4.43419717e-05 Motion lies between the solid and liquid cutoffs 101400 CONTINUE +10000
2400/5 -10.025508 0.309089 2397.269775 18.449066 -1889.693280 0.00000522 up 4.82224706e-05 P1 (1) liquid liquid liquid 4.82962760e-05 4.81486652e-05 Both original halves agree 31500 RESOLVED
2800/1 -9.984568 0.361763 2805.809385 17.685244 12072.412565 0.00000345 up 5.39617318e-05 P1 (1) liquid liquid liquid 7.03163554e-05 3.76071083e-05 Both original halves agree 11100 RESOLVED
500/1 -10.686744 0.065224 505.870684 13.274852 3360.465838 -0.00000022 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 21 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 5, 'unresolved': 1}
Wrote jobs_results.out (resolved only); 1 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2299.48 K
Uncertainty = 52.59 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/502bc464-bbc4-4187-a855-89a2b370bee1/NpO2/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 65
Total wall time = 4:55:03
Total seconds = 17703
Total GPU hours = 4.92
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 9
MT_LMP = 2299.4790009869475
STD_LMP = 52.58697315801536
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.34655316
PBE_energy_eV_per_atom = -10.17336992
N_solid_PBE = 4
SEM_lammps_solid_PBE = 2.27257636e-02 eV/atom
SEM_PBE_solid = 2.38601128e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.02823374
PBE_energy_eV_per_atom = -9.88691757
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 4.13185826e-03 eV/atom
SEM_PBE_liquid = 4.47642033e-03 eV/atom
DH_LMP_raw_PBE = 0.31831942 eV/atom
DH_LMP_PBE = 0.31831942 eV/atom
DH_PBE = 0.28645235 eV/atom
STD_DH_LMP_PBE = 2.30983242e-02 eV/atom
STD_DH_PBE = 2.42763943e-02 eV/atom
COV_DH_PBE_LMP = 5.58089218e-04 (eV/atom)^2
DH_raw_PBE = 0.28645235 eV/atom
MT_PBE = 2069.27735901 K
STD_PBE = 55.89737398 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2299.4790009869475
STD_LMP = 52.58697315801536
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 ===
Np1 O2 1.0 3.3208676200000000 0.0000000000000000 1.9173048800000001 1.1069555400000000 3.1309429600000001 1.9173048800000001 0.0000000200000000 0.0000000200000000 3.8346076899999999 Np O 1 2 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Np 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.2500000000000000 0.2500000000000000 0.2500000000000000 O
No output files have been received yet.