[Pw_forum] About *.grd in charge density

[Diep Quang Vinh]

Dear Paolo,

Here is my input for cppp.x


&inputpp
  prefix = 'CC',
  output='xsf'
  lcharge = .true.,
  lforces = .false.,
  ldynamics = .false.,
  nframes =1,
  ns1 = 114,
  ns2 = 114,
  ns3 = 114,
  charge_density='spin'
  atomic_number(1) = 17,
  atomic_number(2) = 6,
  print_state = 'KS_17'
/


Regards.
Vinh


> Dear Paolo,
>
> I totally agree with you.  With the keyword " output = 'xsf' ", we can plot the charge
> density of with the option
>
> charge_density="full"   or
>
> charge_density='spin'
>
> With these two option, we can plot them by xcrysden because the code give the *.xsf
> format. It work very well. However, the problems arise when and only when i want to plot
> the specfic KS state. The code give the output in *.grd format regardless " output is
> 'xsf' or not".
>
> I think the problem is in the following code: fpmdpp.f90 which is responsible for
> cppp.x: They said:
> --------------------------------------------
>  IF ( print_state /= ' ' ) THEN
>      CALL read_density( TRIM( print_state ) // '.xml', dunit, nr1, nr2, nr3, rho_in )
>      CALL scale_charge( rho_in, rho_out, nr1, nr2, nr3, ns1, ns2, ns3, np1, np2, np3 )
>      OPEN( unit = dunit, file = TRIM( print_state ) // '.grd' )
>      CALL write_grd( dunit, at, rho_out, ns1, ns2, ns3 )
>      CLOSE( dunit )
>   END IF
> --------------------------------------------
> And in my case (print_state=KS_145)
>
> Thank you very much
>
> Regrads.
>
> Vinh
>
>
>
>>
>> On Sep 28, 2006, at 16:51 , Diep Quang Vinh wrote:
>>
>>> can you have any suggestions that i can plot the charge density
>>> of a specific KS state by Xcrydens?
>>
>> Carlo Cavazzoni suggests to specify keyword
>>     output    = 'xsf'
>> in namelist &inputpp of cppp.x
>>
>> Paolo
>>
>>
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