Is it possible to get band gap of graphene nanoribbons using GWW?
Mahmoud
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
The error usually means that there is a wrong variable in the nameless control,
the best way in this cases is to check the variable spelling/format here:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp49456
in your specific case, I think that
prefix = C2B10H12,
sho
I am trying to do an scf calculation for p- C2B10H12 using my Mac notebook
with Lion (10.7) OS. As a basis for the file I have used example01 from
espresso-5.1.1 with adjustments because of the different material. The
"gz" file is attached to this email.
The output of the file is also attached t
> --
> **
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **
> -- next part --
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.o
Thank you for reporting this. Many problems with QE in
parallel execution derive from the mixup of different MPI
libraries and runtime environments. Sometimes I wonder if
some machines have more MPI libraries and launchers installed
than processors.
Paolo
On Wed, 2015-04-01 at 16:31 +0200, Konr
Dear Community,
I've finally managed to solve this problem, so in general I write this
if someone will be dealing with same/similar case.
The whole problem was in launch command. On the machine on which I work
are installed two communication environments mpi and openmpi. So the run
command (mp
If you do not need output data files, just use option
"disk_io='none'"
Paolo
On Wed, 2015-04-01 at 14:56 +0530, Sajid Ali wrote:
> Hello ,
> I just wanted to know if there was any way to reduce the size of the
> output folder . This is currently limiting the number of calculations
> that can be
Hello,
I have just joined PW forum.I am a new user to QE code.I have successfully
installed QE in my system. I have gone through the content given in various
files in different directories (few of them).Being a beginner, I want to
ask how to optimize the structure of a small Si cluster like SiH4, S
Dear Sayan,
your request suits more PWSCF Forum than q-e-developers. bands.x is part of PP
package, make sure you do "make pp" or "make all" otherwise the executable does
not appear. If for example pw.x is compiled successfully but not bands.x then
is weird. Are you able to run the configure?
Hello ,
I just wanted to know if there was any way to reduce the size of the output
folder . This is currently limiting the number of calculations that can be
done at once .
Thank You .
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailma
10 matches
Mail list logo