[Pw_forum] About *.grd in charge density

Diep Quang Vinh vdiep at ictp.it
Thu Sep 28 18:44:27 CEST 2006

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


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 )
And in my case (print_state=KS_145)

Thank you very much



> 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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