Dear Dr. Iurii Timrov,
Thanks for the reply.
"The two codes (Lanczos and Davidson) must give you the same absorption
spectrum (when both are converged)."
How to check the convergence for both the codes ??
I was checking the optical absorption spectra for CH4 molecule
Dear QE users,
I am trying to install QE on a parallel machine; I have already compiled
the OpenMPI(v 2.0.1) library and tested it with some simple codes
without problems. When I compile QE by this command:
./configure FC=mpifort F77=mpifort CC=mpicc
I get this warning message:
checking versi
On Tue, Jan 24, 2017 at 5:25 PM, Aldo Ugolotti
wrote:
> ./configure FC=mpifort F77=mpifort CC=mpicc
try "./configure MPIF90=mpiifort FC=ifort CC=icc"
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-043
Dear Aldo
Try this
./configure --enable-parallel MPIF90=mpiifort --with-scalapack=intel
--
Amer HAMZAOUI Departement of physics UFAS1 - ALGERIA
--
Le Mardi 24 janvier 2017 17h28, Aldo Ugolotti
a
Dear Paolo and Amer,
the parallelization environment is (correctly?) detected by the
configuration script. I am not relying on Intel compiler, I only have
gfortran for now, but I just changed the flags accordingly like FC=gfortran
CC=gcc, but I still have issues.
Regards,
--
Aldo Ugolotti
Depa
Sir,I am trying to calculate the band structure of ZnO doped with Cobalt. While
doing SCF calculation i am encountering a problem. First i did calculation by
using K points automatic 6 6 4 and from scf.out i used k points and edited the
scf.in file (47 K points).when i tried to run the scf calcu
On Jan 24, 2017, at 9:51 AM, Aldo Ugolotti wrote:
> I am not relying on Intel compiler, I only have gfortran for now, but I just
> changed the flags accordingly like FC=gfortran CC=gcc, but I still have
> issues.
If you do not have Intel compilers installed, just run "./configure
--enable-para
Dear all,
I have a question regarding ibrav=3 crystal axes, which are reported as
v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1)
Should these be rather:
v1=(a/2)(-1,1,1), v2=(a/2)(1-,1,1), v3=(a2/2)(1,1,-1) ?
I encountered this problem when I performed an scf simulation on a
Molybdenum I