On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel
wrote:
> From where did you get this (*your input has Fe-O distance 0.17 A, O-O
> distance 0.28 A*)?
>
from auxiliary code "dist.x", distributed with QE
> How this is creating the problem in my calculation?
>
it will not converge
--
Paolo
It must be an old version: there is no such dependency in recent versions
Paolo
On Mon, Sep 11, 2017 at 7:48 AM, Mahmood wrote:
> So the solution was to run 'make depends' and then 'make'.
>
>
> Regards,
> Mahmood
>
>
> On Sunday, September 10, 2017, 1:19:08 PM GMT+4:30, Mahmood <
> nt_mahm...@
So the solution was to run 'make depends' and then 'make'.
Regards,
Mahmood
On Sunday, September 10, 2017, 1:19:08 PM GMT+4:30, Mahmood
wrote:
Hello,
How the following error can be resolved?
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK
-I/share/apps/chemistry/qe-
Respected Sir,
From where did you get this (*your input has Fe-O distance 0.17 A, O-O
distance 0.28 A*)? How this is creating the problem in my calculation? Can
you please explain little bit more.
Thanking you
Madhurya
BITS Pilani Goa Campus , India
On Sun, Sep 10, 2017 at 7:03 PM, Paolo Giann
On Sat, Sep 9, 2017 at 8:36 AM, Madhurya Chandel
wrote:
I have used CIF file no. 5910028 to get atomic position and other details
> using virtual NanoLab.
>
your input has Fe-O distance 0.17 A, O-O distance 0.28 A
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ.
Hello,
How the following error can be resolved?
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK
-I/share/apps/chemistry/qe-6.1/source//include -I../include/
-I/share/apps/computer/fftw-3.3.6-pl2/include -I../../iotk/src -I../../Modules
-I../../FFTXlib -I../../LAXlib -c pwscf.f90
Hello Ari,
Thanks for your advice ;). Although I have always mail with my signature
but unfortunately I haven't seen my signature in this above mail may be
some seting change either side.
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406
On Sep 10, 2017
@Ankita,
Please learn the concept of a "slab": Adding vacuum in the third
direction (and you can use the [surface] dipole correction if the two
surfaces/sides do not have the same asymptotic potential).
@Brahma,
Please provide your afficialtion too. ;)
Greetings from the Aeroport o
Dear Ankita,
You may use virtual nanolab(vnl) which is the part of Quantum wise. It is
free for academic community.
Bdw kindly provide your affiliation for future communication on this forum.
On Sep 10, 2017 11:36 AM, "ankita jangir" wrote:
> Dear qe users
> I want to run scf for graphene but do
