Dear All,
I am having account in IUAC super-computing facility and
accessing from my desktop using SSH and trying to install in my account.
Anyone can suggest how to install it?
Thank you
Regards,
Vipin
___
Quantum Espresso is supported by
Hi all dear QE users
I'm working on the formation energy of a single Fe vacancy in Fe3C
(cementite). It seems that we can calculate this parameter by:
Eform=EFe31−xCtot–EFe3Ctot+x⋅EFetot,
where the first term is the total energy of Fe3C with a Fe vacancy, the
second one is the total energy of Fe3C
Hello Eleni
Could you please provide an input as well as the strange outputs? It is
hard to give any advice or example without knowing what are you dealing
with exactly.
Regards,
Oleksandr
Oleksandr Motornyi
PhD
Laboratoire des Solides Irradies
Ecole Polytechnique (Palaiseau, France)
On
Hello everyone,
Do you have an example with a grid used for 2D surface plot in
bands.x? I am getting some really strange output.
Regards,
Eleni
--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109
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Hi all,
I am a beginner at QE and want to generate a pseudopotential with ld1.x but
have difficulties understanding the config keyword.
Why does gipaw occupation for C obtained at the QE homepage
(C.pbe-mt_gipaw.UPF) have config=2s2 2p1.5 but for others such as kjpaw etc
have config=2s2 2p2?
Hello everyone,
Is there a guide on the format of the filp file in the bands.x
calculation for me to parse it?
Regards,
Eleni
--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109
Hi
I want to know if I have correctly built qe with openmpi-4.0. So, I ran the
following command and got this error
[root@rocks7 q-e-qe-6.4]# ./configure
--prefix=/share/apps/softwares/q-e-qe-6.4
MPIF90=/share/apps/softwares/openmpi-4.0.1/bin/mpif90
...
[root@rocks7 q-e-qe-6.4]# make all
...
Dear Hao,
you need to convert the IFCs to quantum-espresso format if you want to
use them in QE. Some time ago I wrote a python script that can do this
conversion, it is part of the d3q code, but you can get it just the
script here: