[Pw_forum] charge density cal.

[Hadi Arefi]

Hi,

Not quite sure but I think some parameter(s) has changed in the pp.in name list in recent version compare to old ones as it was discussed while ago in the forum. Better you just download the new example folder as well or modify it based on new changes.
By the way I didn't get your attachment so I think nobody did.

H.


From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of ehsan targholi
Sent: 05 February 2014 18:50
To: PWSCF Forum
Subject: Re: [Pw_forum] charge density cal.

Dear all
thanks a lot for your reply
i use Example 5 of the QE-4.3.2 with espresso 5.3.2
i attached my input file. pleas explore input file and guide me again.

best regard
ehsan targholi
graduate student of iust

On Wed, Feb 5, 2014 at 9:06 PM, Manu Hegde <mhegde at uwaterloo.ca<mailto:mhegde at uwaterloo.ca>> wrote:
please give the input information as well!

On Wed, Feb 5, 2014 at 11:43 AM, ehsan targholi <targholi at gmail.com<mailto:targholi at gmail.com>> wrote:
hi
espresso users
i want to obtain the charge density of si in example 5. but when i use pp.x calculation with &inputpp namelist, after scf , give this error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine postproc (1):
     reading inputpp namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
 what is my mistake ?


best regard

ehsan targholi
graduate student of iust

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