[Pw_forum] How to make chdens.x?
akohlmey at cmm.chem.upenn.edu
Sun Nov 5 17:22:33 CET 2006
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 file.pw:
RG> ibrav=4, celldm(1)=a (in atomic units), celldm(3)=c/a, nat=4, ntyp=1
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 run.itcl
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> Pw_forum mailing list
RG> Pw_forum at pwscf.org
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
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