[Pw_forum] Yes, PWscf do not need chdens.x
s305igun at mail.chem.itb.ac.id
Mon Nov 6 04:31:18 CET 2006
Thanks to Axel to make it clear to me. That in PWscf-3.1.1 we do not need
chdens.x as it was merged in pp.x
And probably PWgui still has problems related to this change
As Axel suggests, What we did id to use pw.x straightly, and to copy all
*.x file to /usr/bin/
And it works!
Now we want calculate band structure of graphite
> On Sat, 4 Nov 2006, Rahmat Gunawan wrote:
> RG> Dear PW_Forum
> RG> I would like to thanks for your attention to solve my problem.
> RG> I follow solving problem from Axel and Aaron and I was running my
> RG> ibrav=4, celldm(1)=a (in atomic units), celldm(3)=c/a, nat=4,
> RG> ATOMIC_POSITIONS (alat)
> RG> C 0.0 0.000000000 0.0
> RG> C 0.0 0.577350270 0.0
> RG> C 0.0 0.000000000 c/(2a)
> RG> C 0.5 0.288675135 c/(2a)
> please note, this is not a valid input file, but
> merely a shortcut notation for a geometry.
> please have a look at the material at:
> especially from friday (05/26) to sunday (05/28).
> RG> but, my PWgui need chdens.x and My PWgui can't run
> why don't you just run pw.x directly?
> RG> In my Espresso/PP have files: chdens.f90 and chdens.o
> RG> so Would You like give me some method to make chdens.x?
> the chdens functinonality has been folded into pp.x
> about a year ago. there still seems to be some problems
> with updating pwgui accordingly. from the cvs changelog
> 2005-12-28 10:12 giannozz
> * GUI/PWgui/src/: run.itcl, settings.itcl:
> References to chdens.x removed - there is still one left in
> I am not sure what should be done in that case
> RG> Oke Thanks very much for PW_Forum
> RG> Good luch for Your Research...
> RG> Sincerely Yours
> RG> Rahmat Gunawan
> RG> _______________________________________________
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> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> If you make something idiot-proof, the universe creates a better idiot.
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