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 >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
