On Wed, Mar 25, 2015 at 4:23 PM, Cameron Foss wrote:
> Hello,
>
> I am trying to install Quantum-Espresso on the parallel machine MGHPCC. I am
> trying to use intel compilers to do so (ie ifort, icc, and icpc). Note I
> have installed and tested the serial version to confirm that the issues I am
>
Hello,
I am trying to install Quantum-Espresso on the parallel machine MGHPCC. I
am trying to use intel compilers to do so (ie ifort, icc, and icpc). Note I
have installed and tested the serial version to confirm that the issues I
am seeing are not coming from the cluster environment itself.
I've
Dear Wajood,
to be precise: the starting_ns_eigenvalue flag allows you to change the
eigenvalue keeping the eigenvector fixed at what it was after the first
iteration (i.e., when the first non trivial occupation matrix is obtained).
But I still do not understand what you want to do. What is the di
Dear Matteo,
I dont think this is what am doing. As far as I understand,
starting_ns_eigenvalue(m,ispin,I) overwrites the mth eigenvalue not the
occupation matrix it self. My question was if i can define the occupation
matrix that corresponds to different filling of the d levels.
Best
Wajood
__
Dear Wajood,
isn't this what you are already doing?
Matteo
On Wed, Mar 25, 2015 at 11:33 AM, Wajood A Diery wrote:
> Thank you so much. One more question: is there a way in quantum
> espresso to control the occupation matrix where the user can define the
> occupation of the orbital in the oc
hello all dear
when i try to optimaze my systeme ( Si doped oxid) with
calculation='relax' the calcul starts but after some times it gives the
following errore:
Error in routine set_dft_from_name (1):
conflicting values for icorr
thanks in adevance
___
My problem is electrical and magnetic properties of heusler alloy
Ni2MnGa...What are first find out the optimisation value?
2.what are the based find out atomic position?
___
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Thank you so much. One more question: is there a way in quantum espresso to
control the occupation matrix where the user can define the occupation of the
orbital in the occupation matrix?
Best
Wajood
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] o
Hi,
> It wasn't that simple (since I stumbled upon numerous complains about
> incompatible format), so I had to manually set up all compilers to
> use intel compilers. But OK.
This is because everything, i.e. code+libraries, must be cross-compiled with
the -mmic flag.
> Another concern is if p
