dear all thanks for yours reply.I modified the input file & run again. the output is attached. is it normal termination or not? after this calculation i run ./plotrho to give charge density image. but i saw tihs error in terminal:
At line 114 of file plotrho.f90 (unit = 5, file = 'stdin') Fortran runtime error: Bad integer for item 3 in list input. and output of ./plotrho is : Input file > r0 : 0.0000 0.0000 0.0000 tau1 : 1.0000 1.0000 0.0000 tau2 : 0.0000 0.0000 1.0000 read 2 atomic positions output file > Read 56 * 40 grid Logarithmic scale (y/n)? > Bounds: 0.001411 0.087440 min, max, # of levels > what i can do? On Thu, Feb 6, 2014 at 1:49 AM, Thomas Brumme <Thomas.Brumme at impmc.upmc.fr>wrote: > As suggested in the error message you have to write > > &inputpp > > and not > > &Charges > > See also > > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html > > Thomas > > ehsan targholi <targholi at gmail.com> a ?crit : > > > Excuse me . i now attach the file. > > > > > > On Wed, Feb 5, 2014 at 11:08 PM, Hadi Arefi <hadi.arefi at tyndall.ie> > wrote: > > > >> Hi, > >> > >> > >> > >> Not quite sure but I think some parameter(s) has changed in the > >> pp.inname 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> wrote: > >> > >> please give the input information as well! > >> > >> > >> > >> On Wed, Feb 5, 2014 at 11:43 AM, ehsan targholi <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 > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140206/a84ef57b/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: char.out Type: application/octet-stream Size: 1387 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140206/a84ef57b/attachment.obj