[Pw_forum] band gap using gwl

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

Re: [Pw_forum] Running scf for C2B10H12

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,

[Pw_forum] Running scf for C2B10H12

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

Re: [Pw_forum] Pw_forum Digest, Vol 93, Issue 1

> Amin Torabi > Ph.D. Candidate > Department of Chemistry > University of Western Ontario > ** > -- next part -- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150331/f64a4224/attac

Re: [Pw_forum] pwscf 'Relax' problem

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,

Re: [Pw_forum] pwscf 'Relax' problem

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

Re: [Pw_forum] Is there any way to reduce to the size of the output directory ?

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

[Pw_forum] electronic calculation of nanosystem Si quantum dot

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,

Re: [Pw_forum] [Q-e-developers] Problem with Bands.x calculation

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

[Pw_forum] Is there any way to reduce to the size of the output directory ?

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