[QE-users] difference between the internal PBE and the libxc one
Ayoub Aouina
ayoubaouina at outlook.com
Thu Aug 10 21:28:40 CEST 2023
Dear all,
I'm currently facing an issue with the use of Libxc for PBE calculations
in Quantum ESPRESSO. I'm noticing a significant discrepancy in results
when comparing the internal PBE functional (|input_dft = "PBE"|) to
using Libxc with the PBE functional (|input_dft =
"XC-000I-000I-101L-130L-000I-000I"|).
* For internal PBE: Total energy contribution from xc is -4.83542517 Ry.
* For Libxc PBE (|input_dft = "XC-000I-000I-101L-130L-000I-000I"|):
Total energy contribution from xc is -0.63113373 Ry.
I'm reaching out to seek insights into why such a substantial difference
might occur between these calculations. I wonder if there are specific
external parameters that need to be set when utilizing the PBE
functional from Libxc.
I would also like to ask why the xc contributions are not printed in the
output file for some hybrid functionals like : B3LYP?
Attached is my input file and the pseudo-potential file for a Silicon
calculation. Any guidance or recommendations would be highly appreciated.
Best regards,
--
Ayoub Aouina, PhD.,
Institut für Festkörpertheorie und -optik
Friedrich-Schiller-Universität Jena
Max-Wien-Platz 1
07743 Jena
Germany
Mail:ayoub.aouina at uni-jena.de
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<PP_INFO>
Converted from NY Pseudo generated from ONCVPSP scalar-relativistic version 1.1.1
Author: Unknown Generation date: 141105
Pseudopotential for: Si
Exchange-correlation: LDA
0 The Pseudo was generated with a
State n l occ rc ev
3s 3 0 2.00 2.04 -0.48
3p 3 1 1.60 2.04 -0.23
3d 3 2 0.40 2.04 -0.01
</PP_INFO>
<PP_HEADER>
0 Version Number
Si Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC Exchange-Correlation functional (LDA)
4.00000000000 Z valence
-3.67733710737E+00 Total energy
0.0000000 1.17798301368E+02 Suggested cutoff for wfc and rho
2 Max angular momentum component
1144 Number of points in mesh
0 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
</PP_HEADER>
<PP_MESH>
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<PP_BETA>
2 0 Beta L
1144
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<PP_BETA>
3 1 Beta L
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<PP_BETA>
4 1 Beta L
1144
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<PP_BETA>
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<PP_BETA>
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</PP_BETA>
<PP_DIJ>
6 Number of nonzero Dij
1 1 7.7667547556E+00
2 2 4.4986817619E-01
3 3 2.2661301804E+00
4 4 4.2495975126E-01
5 5 -5.3026199483E+00
6 6 -1.6217816588E+00
</PP_DIJ>
</PP_NONLOCAL>
<PP_PSWFC>
</PP_PSWFC>
<PP_RHOATOM>
4.1354834712E-11 4.2444160326E-11 4.3562179812E-11 4.4709648994E-11
4.5887343607E-11 4.7096059815E-11 4.8336614757E-11 4.9609847095E-11
5.0916617585E-11 5.2257809651E-11 5.3634329992E-11 5.5047109188E-11
5.6497102332E-11 5.7985289674E-11 5.9512677286E-11 6.1080297741E-11
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1.1620009230E+00 1.1289319998E+00 1.0957249130E+00 1.0624482974E+00
1.0291688405E+00 9.9595110131E-01 9.6285734512E-01 9.2994739337E-01
8.9727848944E-01 8.6490518038E-01 8.3287921467E-01 8.0124945600E-01
7.7006181290E-01 7.3935918405E-01 7.0918141891E-01 6.7956529341E-01
6.5054450010E-01 6.2214965235E-01 5.9440830202E-01 5.6734496986E-01
5.4098118814E-01 5.1533555454E-01 4.9042379680E-01 4.6625884708E-01
4.4285092546E-01 4.2020763156E-01 3.9833404347E-01 3.7723282326E-01
3.5690432802E-01 3.3734672575E-01 3.1855611523E-01 3.0052664892E-01
2.8325065836E-01 2.6671878097E-01 2.5092008780E-01 2.3584221135E-01
2.2147147280E-01 2.0779300808E-01 1.9479089214E-01 1.8244826089E-01
1.7074743020E-01 1.5967001173E-01 1.4919702486E-01 1.3930900464E-01
1.2998610523E-01 1.2120819870E-01 1.1295496880E-01 1.0520599966E-01
9.7940859199E-02 9.1139177121E-02 8.4780717497E-02 7.8845445834E-02
7.3313590674E-02 6.8165699756E-02 6.3382690803E-02 5.8945897030E-02
5.4837107485E-02 5.1038602384E-02 4.7533183569E-02 4.4304200300E-02
4.1335570542E-02 3.8611797976E-02 3.6117984920E-02 3.3839841409E-02
3.1763690640E-02 2.9876471014E-02 2.8165735021E-02 2.6619645190E-02
2.5226967338E-02 2.3977061357E-02 2.2859869774E-02 2.1865904294E-02
2.0986230577E-02 2.0212451446E-02 1.9536688760E-02 1.8951564151E-02
1.8450178827E-02 1.8026092651E-02 1.7673302655E-02 1.7386221191E-02
1.7159653865E-02 1.6988777411E-02 1.6869117648E-02 1.6796527634E-02
1.6767166145E-02 1.6777476558E-02 1.6824166237E-02 1.6904186490E-02
1.7014713148E-02 1.7153127833E-02 1.7316999934E-02 1.7504069335E-02
1.7712229906E-02 1.7939513787E-02 1.8184076456E-02 1.8444182604E-02
1.8718192811E-02 1.9004551012E-02 1.9301772777E-02 1.9608434369E-02
1.9923162598E-02 2.0244625459E-02 2.0571523543E-02 2.0902582224E-02
2.1236544615E-02 2.1572165289E-02 2.1908204761E-02 2.2243424735E-02
2.2576584101E-02 2.2906435700E-02 2.3231723839E-02 2.3551182561E-02
2.3863534674E-02 2.4167491529E-02 2.4461753544E-02 2.4745011476E-02
2.5015948426E-02 2.5273242568E-02 2.5515570592E-02 2.5741611841E-02
2.5950053121E-02 2.6139594149E-02 2.6308953625E-02 2.6456875865E-02
2.6582137965E-02 2.6683557444E-02 2.6760000289E-02 2.6810389355E-02
2.6833713028E-02 2.6829034074E-02 2.6795498586E-02 2.6732344916E-02
2.6638912510E-02 2.6514650509E-02 2.6359126024E-02 2.6172031939E-02
2.5953194153E-02 2.5702578099E-02 2.5420294454E-02 2.5106603892E-02
2.4761920789E-02 2.4386815751E-02 2.3982016881E-02 2.3548409702E-02
2.3087035650E-02 2.2599089087E-02 2.2085912808E-02 2.1548992005E-02
2.0989946710E-02 2.0410522726E-02 1.9812581124E-02 1.9198086348E-02
1.8569093059E-02 1.7927731824E-02 1.7276193796E-02 1.6616714563E-02
1.5951557340E-02 1.5282995716E-02 1.4613296158E-02 1.3944700510E-02
1.3279408699E-02 1.2619561890E-02 1.1967226308E-02 1.1324377945E-02
1.0692888376E-02 1.0074511811E-02 9.4708736236E-03 8.8834604590E-03
8.3136120409E-03 7.7625147656E-03 7.2311971386E-03 6.7205270748E-03
6.2312110528E-03 5.7637950828E-03 5.3186674172E-03 4.8960629032E-03
4.4960688552E-03 4.1186322995E-03 3.7635684275E-03 3.4305700783E-03
3.1192180645E-03 2.8289921448E-03 2.5592824512E-03 2.3094011780E-03
2.0785943472E-03 1.8660534773E-03 1.6709269931E-03 1.4923312311E-03
1.3293609140E-03 1.1810989850E-03 1.0466257136E-03 9.2502700518E-04
8.1540186522E-04 7.1686899034E-04 6.2857247413E-04 5.4968663408E-04
4.7941997996E-04 4.1701835711E-04 3.6176730916E-04 3.1299371327E-04
2.7006674779E-04 2.3239825709E-04 1.9944258086E-04 1.7069591656E-04
1.4569528306E-04 1.2401715183E-04 1.0527580902E-04 8.9121508110E-05
7.5238468162E-05 6.3342767721E-05 5.3180179165E-05 4.4523982797E-05
3.7172794548E-05 3.0948435874E-05 2.5693869329E-05 2.1271218586E-05
1.7559887263E-05 1.4454786989E-05 1.1864681594E-05 9.7106512493E-06
7.9246777391E-06 6.4483498457E-06 5.2316859975E-06 4.2320699107E-06
3.4132938404E-06 2.7447032558E-06 2.2004362185E-06 1.7587504273E-06
1.4014307751E-06 1.1132703013E-06 8.8161758529E-07 6.9598389487E-07
5.4770373774E-07 4.2964285684E-07 3.3594813348E-07 2.6183430439E-07
2.0340284549E-07 1.5748881619E-07 1.2153188595E-07 9.3468172128E-08
7.1639902293E-08 5.4720270319E-08 4.1651184020E-08 3.1591900718E-08
2.3876817047E-08 1.7980920955E-08 1.3491628658E-08 1.0085918830E-08
7.5118424331E-09 5.5736311906E-09 4.1197528972E-09 3.0333693548E-09
2.2247447858E-09 1.6252308200E-09 1.1825203175E-09 8.5691793579E-10
6.1842189193E-10 4.4445010254E-10 3.1807594566E-10 2.2666529314E-10
1.6082809849E-10 1.1361546380E-10 7.9907417615E-11 5.5948183382E-11
3.8994992294E-11 2.7053904525E-11 1.8681994532E-11 1.2839916753E-11
8.7825364030E-12 5.9781828141E-12 4.0493209566E-12 2.7291717844E-12
1.8301499815E-12 1.2210141298E-12 8.1040766242E-13 5.3506364641E-13
3.5139549491E-13 2.2953298405E-13 1.4911490116E-13 9.6336834272E-14
6.1890911396E-14 3.9535908492E-14 2.5110379866E-14 1.5855390064E-14
9.9523734919E-15 6.2096118889E-15 3.8507881335E-15 2.3732043722E-15
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
</PP_RHOATOM>
-------------- next part --------------
&CONTROL
! we want to perform self consistent field calculation
calculation = 'scf',
restart_mode = 'from_scratch',
! prefix is reference to the output files
prefix = 'silicon',
! output directory. Note that it is deprecated.
outdir = './temp'
! directory for the pseudo potential directory
pseudo_dir = '.'
! verbosity high will give more details on the output file
verbosity = 'high'
/
&SYSTEM
! Bravais lattice index, which is 2 for FCC structure
ibrav = 2,
! Lattice constant in BOHR
celldm(1) = 10.263087
! number of atoms in an unit cell
nat = 2,
! number of different types of atom in the cell
ntyp = 1,
! kinetic energy cutoff for wavefunction in Ry
ecutwfc = 25
! number of bands to calculate
nbnd = 8
input_dft = 'PBE'
! input_dft = 'XC-000L-000L-101L-130L-000I-000I'
/
&ELECTRONS
! Mixing factor used in the self-consistent method
mixing_beta = 0.6
diago_full_acc = .true.
conv_thr=1.0e-10
/
ATOMIC_SPECIES
Si 28.086 si_v1.upf
ATOMIC_POSITIONS (alat)
Si 0.0 0.0 0.0
Si 0.25 0.25 0.25
K_POINTS (automatic)
6 6 6 0 0 0
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