[Pw_forum] LDA+U
Stefano Fabris
fabris at democritos.it
Mon Jan 10 12:25:42 CET 2005
Hi Sefa,
the problem is that you specify startingpot = 'file', which implies that
both files, "iron.pot" and "iron.occup" are available. This is not the
case. The procedure is to run also the initial LDA calculation with U=0,
so specifying something like:
lda_plus_u = .true. ,
Hubbard_U(1) = 0.0,
Hubbard_U(2) = 0.0,
Hubbard_alpha(1) = 0.0,
Hubbard_alpha(2) = 0.0,
This allows you to understand which d states are occupied in a standard
LDA calculation, and, as a byproduct, produce the "iron.pot" file. Now
you are ready to modify the alpha parameters. Hope this helps.
Regards,
Stefano.
sefa at fen.bilkent.edu.tr wrote:
> Dear Sir,
>
> I am new user of PWSCF program. I would like to use LDA+U routine for my magnetic system. Initially I wanted to check the program for Fe. I wanted to find U parameter for Fe. First I run program without U. After that I added U parameters in the input file. I prepared input file like that:
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> outdir = '/root/NEWPWSCF/examples/example13/results/nickel/IRON' ,
> pseudo_dir = '/root/NEWPWSCF/pseudo/' ,
> prefix = iron ,
> /
> &SYSTEM
> ibrav = 2,
> A = 5.65 ,
> B = 5.65 ,
> C = 5.65 ,
> cosAB = 0 ,
> cosAC = 0 ,
> cosBC = 0 ,
> nat = 2,
> ntyp = 2,
> ecutwfc = 35 ,
> ecutrho = 420 ,
> nbnd = 15,
> occupations = 'smearing' ,
> degauss = 0.005 ,
> smearing = 'methfessel-paxton' ,
> nspin = 2 ,
> starting_magnetization(1) = 0.7,
> starting_magnetization(2) = 0.7,
> lda_plus_u = .true. ,
> Hubbard_U(1) = 0.0,
> Hubbard_U(2) = 0.0,
> Hubbard_alpha(1) = 0.1,
> Hubbard_alpha(2) = 0.0,
> /
> &ELECTRONS
> conv_thr = 1.0e-12 ,
> startingpot = 'file' ,
> startingwfc = 'file' ,
> mixing_mode = 'potential' ,
> mixing_beta = 0.2 ,
> diagonalization = 'david' ,
> diago_thr_init = 6.52e-10 ,
> /
> ATOMIC_SPECIES
> Fe1 55.84700 Fe.pz-nd-rrkjus.UPF
> Fe2 55.84700 Fe.pz-nd-rrkjus.UPF
> ATOMIC_POSITIONS alat
> Fe1 0.000000000 0.000000000 0.000000000
> Fe2 0.500000000 0.500000000 0.500000000
> K_POINTS automatic
> 8 8 8 0 0 0
>
>
> When I run the program It gave this error message:
> ---------------------------------------------------------------------
> forrtl: severe (24): end-of-file during read, unit 14, file /root/NEWPWSCF/examples/example13/results/nickel/IRON/iron.occup
> Image PC Routine Line Source
> pw.x 084F40A8 Unknown Unknown Unknown
> pw.x 084F390C Unknown Unknown Unknown
> pw.x 084D1DDD Unknown Unknown Unknown
> pw.x 08496348 Unknown Unknown Unknown
> pw.x 084967EB Unknown Unknown Unknown
> pw.x 084AF4CE Unknown Unknown Unknown
> pw.x 080DD118 Unknown Unknown Unknown
> pw.x 080B3DC1 Unknown Unknown Unknown
> pw.x 0804B248 Unknown Unknown Unknown
> pw.x 420158D4 Unknown Unknown Unknown
> pw.x 0804B101 Unknown Unknown Unknown
> -------------------------------------------------------------------------------
>
> Can you explain what is the meaning of this error? Where do I made a mistake?
>
> Thank You for Your help
> Yours Sincerely,
> Sefa Dag
>
>
>
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
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Stefano Fabris fabris at democritos.it
INFM DEMOCRITOS - SISSA tel: +39 040 3787405
via Beirut 2-4, I-34014 Trieste, Italy fax: +39 040 3787528
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