[Pw_forum] Charge Density of Each State

[Duy Le]

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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>>
>
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