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> 2 2 2 1 1 1
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>
> Sagar Ambavale
> PhD student
> The M.S.University of Baroda
> Inida
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Dear Sagar.
You can describe the fcc structure with tetragonal unit cell:
a1=(a/2,-a/2,0)
a2=(a/2,a/2,0)
a3=(0,0,a)
having two atoms at 0 and at 0.5*(a1+a2+a3).
Of course, you can use fcc as the leads but as it is implemented in pwcond
now your unit cell should be monoclinic (tetragonal is a par
Thank you to everybody for your accurate answers.
I am trying some of your suggestions.
best regards,
Francesca
On Wed, 23 Apr 2008, Paolo Giannozzi wrote:
> Eyvaz Isaev wrote:
>
>> As you can see you got charge deficieny, meaning that
>> bands number is not sufficient. You did no
Greetings,
I am attempting to compile ESPRESSO 3.2.3 on my Mac in debug mode so that
I can step through the code to become familiar with various function
implementations. I cannot get it to compile, though I can compile my own
fortran programs with the compiler configuration. I confess that though
jtmullen at ncsu.edu wrote:
> I am attempting to compile ESPRESSO 3.2.3 on my Mac
please use the cvs cnapshot: it has better support for both Mac
and gfortran. Please also note that only recent versions of
gfortran are able to produce working executables for at least
part of quantum-espresso.
P
Dear PWSCF users
Recently I compiled QE4.0cvs2 on SGI Altix with 128 Itanium2 CPU running
Linux. MPI is used. Job need to be submitted to the cluster via LSF, and
the cluster also provides 8 CPU for testing jobs.
I did some calculation with pw.x on the example silicon system. Here is
the stran
On Thu, 24 Apr 2008, Charles wrote:
C> Dear PWSCF users
dear charles,
C> 1. run locally on the 8 CPU cluster, requesting 4 CPUs for the job
C>
C> the reported time used by PWSCF is 4.38s CPU time and 2.02s wall time.
you should keep in mind, that this is a _very_ small job
and thus does not
Dear PWSCF users
I have compiled QE4.0cvs2 on SGI Altix with 128 Itanium2 CPU running
Linux. MPI is used. Job need to be submitted to the cluster via LSF, and
the cluster also provides 8 CPU for testing jobs without LSF.
I can run the examples coming with the package when I use the -in tag to
