Dear Gianluca,
as I remember, in projwfc.x atomic states are orthogonalized and normalized
in pw.x atomic states are used as in PP
try to set
U_projection_type='ortho-atomic' in the input file.
2010/6/21 Gianluca Giovannetti <gianluca.giovannetti at gmail.com>:
> Dear All,
>
> i have a question for you.
>
> I made the following self-consistent calculation:
>
> -------------------------------------------------------------
> FeSe
> ?&control
> ??? calculation???? =? 'scf'
> ??? restart_mode??? =? 'from_scratch'
> ??? prefix????????? =? 'fese'
> ??? tprnfor???????? =? .true.
> ??? pseudo_dir????? =? './'
> ??? outdir????????? =? './'
> ??? iprint????????? =?? 2
> /
> ?&system
> ??? ibrav?????????? =? 8
> ??? celldm(1)?????? =? 10.0852834932257
> ??? celldm(2)?????? =? 1.00000000000000
> ??? celldm(3)?????? =? 1.03521095322306
> ??? nat???????????? =? 8
> ??? ntyp??????????? =? 5
> ??? ecutwfc???????? =? 35.0
> ??? ecutrho???????? =? 350.0
> ??? nbnd??????????? =? 120
> ??? occupations???? =? 'smearing'
> ??? smearing??????? =? 'methfessel-paxton'
> ??? degauss???????? =? 0.01
> ??? nspin = 2
> ??? starting_magnetization(1) = -1.0
> ??? starting_magnetization(2) = 1.0
> ??? starting_magnetization(3) = -1.0
> ??? starting_magnetization(4) = 1.0
> ??? starting_magnetization(5) =? 0.0
> ??? lda_plus_u????? =.true.
> ??? lda_plus_u????? =.true.
> ??? Hubbard_U(1)??? =? 1.d-8
> ??? Hubbard_U(2)??? =? 1.d-8
> ??? Hubbard_U(3)??? =? 1.d-8
> ??? Hubbard_U(4)??? =? 1.d-8
> ??? Hubbard_alpha(1) = 1.d-8
> ??? Hubbard_alpha(2) = 1.d-8
> ??? Hubbard_alpha(3) = 1.d-8
> ??? Hubbard_alpha(4) = 1.d-8
> /
> ?&electrons
> ??? conv_thr??????? =?? 1.0d-8
> ??? diagonalization =? 'cg'
> /
> ATOMIC_SPECIES
> ?Fe1 55.845?? Fe.pbe-sp-van.UPF
> ?Fe2 55.845?? Fe.pbe-sp-van.UPF
> ?Fe3 55.845?? Fe.pbe-sp-van.UPF
> ?Fe4 55.845?? Fe.pbe-sp-van.UPF
> ?Se 78.96??? Se.pbe-van.UPF
> ATOMIC_POSITIONS { crystal }
> Fe1?? 0.00000000? 0.50000000? 0.00000000
> Fe2?? 1.00000000? 0.00000000? 0.00000000
> Fe3?? 0.50000000? 0.50000000? 0.00000000
> Fe4?? 0.50000000? 0.00000000? 0.00000000
> Se?? 0.24999979? 0.74999981? 0.73480000
> Se?? 0.75000021? 0.74999981? 0.26520000
> Se?? 0.75000021? 0.25000019? 0.73480000
> Se?? 0.24999979? 0.25000019? 0.26520000
> K_POINTS {automatic}
> 10 10 8 0 0 0
>
> -------------------------------------------------------------
> Calculations are fine.
> In the output i can find at the last electronic iteration:
>
> atom? 4? spin? 1
> eigenvalues:? 0.9283366 0.9383877 0.9483978 0.9712519 0.9740784
> ?eigenvectors
> ?1? -0.1720270? 0.0000000? 0.0000000 -0.9850922? 0.0000000
> ?2?? 0.0000000? 1.0000000? 0.0000000? 0.0000000? 0.0000000
> ?3?? 0.0000000? 0.0000000 -1.0000000? 0.0000000? 0.0000000
> ?4?? 0.0000000? 0.0000000? 0.0000000? 0.0000000 -1.0000000
> ?5? -0.9850922? 0.0000000? 0.0000000? 0.1720270? 0.0000000
> ?occupations
> ?0.973? 0.000? 0.000 -0.008? 0.000
> ?0.000? 0.938? 0.000? 0.000? 0.000
> ?0.000? 0.000? 0.948? 0.000? 0.000
> -0.008? 0.000? 0.000? 0.930? 0.000
> ?0.000? 0.000? 0.000? 0.000? 0.971
> atom? 4? spin? 2
> eigenvalues:? 0.3553238 0.3753074 0.4625234 0.5670451 0.6892263
> ?eigenvectors
> ?1?? 0.0000000? 0.0000000? 0.0000000? 0.0000000? 1.0000000
> ?2?? 0.0000000 -1.0000000? 0.0000000? 0.0000000? 0.0000000
> ?3?? 0.7516066? 0.0000000? 0.0000000? 0.6596117? 0.0000000
> ?4?? 0.0000000? 0.0000000? 1.0000000? 0.0000000? 0.0000000
> ?5?? 0.6596117? 0.0000000? 0.0000000 -0.7516066? 0.0000000
> ?occupations
> ?0.561? 0.000? 0.000 -0.112? 0.000
> ?0.000? 0.375? 0.000? 0.000? 0.000
> ?0.000? 0.000? 0.567? 0.000? 0.000
> -0.112? 0.000? 0.000? 0.591? 0.000
> ?0.000? 0.000? 0.000? 0.000? 0.355
> nsum =? 28.8394618
>
> If i sum up the eigenvalues of spin 1 i get: 4.7604524
> If i sum up the eigenvalues of spin 2 i get: 2.449426.
> The difference is: 2.3110264.
> This difference is the polarization at Fe sites.
> Then i can use projwfc.x to calculate the polarization at each atom.
> I get in output file:
>
> ???? Atom #?? 4: total charge =? 16.3558, s =? 2.3950, p =? 7.2026, d =
> 6.7582,
> ???????????????? spin up????? =?? 9.4347, s =? 1.2029, p =? 3.6081, d =
> 4.6237,
> ???????????????? spin down??? =?? 6.9211, s =? 1.1921, p =? 3.5945, d =
> 2.1345,
> ???????????????? polarization =?? 2.5136, s =? 0.0108, p =? 0.0135, d =
> 2.4892,
>
> Now: 2.3110264 is different from 2.5136.
>
> Can someone explain me this difference? :-)
> Is this due to the broadening of DOS?
> Is it correct to consider numbers coming from eigenvalues of density matrix
> of LDA+U (calculated with U=0)?
> In this latter case if my system of reference is correct they are solved
> respect to l=1,2,3,4,5. :-)
>
> i thank you in advance.
>
> cheers,
>
> Gianluca Giovannetti
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Best regards,
Dmitry Korotin
Ph. D. Student,
Institute of Metal Physics
S. Kovalevskaya, 18
620041 Ekaterinburg GSP-170
Russia
