[Pw_forum] Charge Density of Each State

[Gulcin Kucukdalyan]

Below is my input and output file:

INpiut:

 # self-consistent calculation
    cat > gli.scf.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='gli',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  4, celldm(1) =8.0777, celldm(3)=0.83305, nat=  7, ntyp= 2,
    ecutwfc =60.0,
    ecutrho = 500.0
 occupations='smearing', smearing='methfessel-paxton', degauss=0.02
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-7
 /
ATOMIC_SPECIES
 C   12.0107  C.pz-rrkjus.UPF
 Li  6.9142   Li.pz-n-vbc.UPF
ATOMIC_POSITIONS
C       -0.000169177  -0.000292351   0.000000000
C        0.333413183  -0.000292351   0.000000000
C        0.500204479   0.288597992   0.000000000
C        0.333413183   0.577488334   0.000000000
C       -0.000169177   0.577488334   0.000000000
C       -0.166960373   0.288597992   0.000000000
Li       0.166621953   0.288597992   0.416524683
K_POINTS AUTOMATIC
5 5 6 0 0 0
EOF
    $ECHO "  running the scf calculation for Gr-Li...\c"
    $PW_COMMAND < gli.scf.in > gli.scf.out
    check_failure $?
    $ECHO " done"

# post-processing for charge density
cat > gli.pp.in << EOF
   &inputpp
   prefix  = 'gli'
   outdir = '$TMP_DIR/'
   filplot = 'gli.pp'
   plot_num= 7
   kpoint = 36
   kband = 32
   spin_component = 0

/

 &plot
    nfile = 1
    filepp(1) = 'gli.pp'
    weight(1) = 1.0
    iflag = 3
    output_format = 5
    fileout = 'gli.xsf'
    /


Output:

  Plotting k_point =  36  band = 32

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Thank you



On Wed, Jun 27, 2012 at 5:31 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Wed, Jun 27, 2012 at 11:03 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:
>
>> Thanks for the response. I used those numbers also but the code gave
>> error. I guess they symbolize different things. For example, if we only
>> wanna calculate the charge density in gamma point kpoint should be 1. Also,
>> for kband someone use "band near fermi level". I was just wondering where
>> can i get all these information
>>
>
> I do not understand what you mean by "band near fermi level".
>
> kband is an interger positive number, it must be smaller or equal to the
> number of bands.
>
> If you are getting some erro, please report which error you get, maybe it
> has nothing to do with the value of kband. A good idea is to alway provide
> a copy of your input and out when you have a problem.
>
> bests
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120627/7a04a267/attachment.html>