[Pw_forum] Charge Density of Each State

[Gulcin Tetiker]

Thanks Duy. I changed it to 25 but it still gives error. 

On Jun 27, 2012, at 6:27 PM, Duy Le <ttduyle at gmail.com> wrote:

> You should check out how many bands you have in your calculations. It looks like to me that you don't have that many bands.
> 6 C + 1 Li -> 25 electrons????
> ----------------------------------------------------
> Duy Le
> Postdoctoral Associate
> Department of Physics
> University of Central Florida.
> Website: http://www.physics.ucf.edu/~dle
> 
> 
> On Wed, Jun 27, 2012 at 6:19 PM, Gulcin Kucukdalyan <gkucukdalyan at gmail.com> wrote:
> 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
> 
> 
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