[Pw_forum] use of pseudopotentials

Ngoc Linh Nguyen nnlinh at sissa.it
Wed Feb 10 21:37:56 CET 2010


> I would like to know will quantum espresso calculate the projected density
> of states for all electrons when pseudopotential is not given in the input
> file?

As I understand, you want to know if the input file in projected density
of states calculations (by projwfc.x) does not specify the
pseudopotential, the projwfc.x is able to calculate or not ?

The Projected Density of State calculation is calculated by projwfc.x 
after you calculate pw.x for scf and nscf.
   The input file of projwcf.x does not involve the pseudopotential, see in:
       http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html
   But the pseudopotential file have to be specified in pw.x calculations
already.

Linh

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-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
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