Dear Paolo,
Thank you very much for the advice. Compilation went smooth after the
istallation of m4.
Everybody, please read https://gitlab.com/QEF/q-e/-/wikis/home
(https://gitlab.com/QEF/q-e/-/wikis/home) before comiling QE, you will
probably save a lot of time.
Thank you, Best regards.
Cham
Thanks for your reply Jibiao,
The FoX folder is created on the QE home folder after a smooth compilation, but
in my case compilation stops in the middle of nowhere. As Paolo pointed out, it
require m4 to compile the FoX. That was my issue.
Thanks again for your reply.
Best Regards,
Chamara
No
On 20/11/2022 19:50, Impact Group via users wrote
:
I'm working on WO3 and experimentally the material has been found in a
mixed state of different space groups. My question is that
1. Can such multi-structural calculation be done in quantum espresso ?
you can do calculations with any structur
Dear all,
I'm working on WO3 and experimentally the material has been found in a mixed
state of different space groups. My question is that
1. Can such multi-structural calculation be done in quantum espresso ?
2. If yes, how to include all these structures in one input ?
Regards,
Greeshma R
Sent
I'm working on WO3 and experimentally the material has been found in a mixed
state of different space groups. My question is that
1. Can such multi-structural calculation be done in quantum espresso ?
2. If yes, how to include all these structures in one input ?
It's explained here: https://gitlab.com/QEF/q-e/-/wikis/home
but since nobody seems to read that page, let me issue a
NOTICE TO EVERYBODY:
IN ORDER TO COMPILE QE v.7.1, THE "m4" UTILITY IS NEEDED
Paolo
On 20/11/2022 12:04, chama...@uom.lk wrote:
You don't often get email from c
Hi??Chamara
Please make sure that the fox folder is there. I got the same error if the fox
folder is missing .
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web
Hello everyone,
I tried to compile Quantum ESPRESSO using the Intel compilers and the MKL
libraries. But it went sideways with an error as follows,
home/chamara/qe-7.1//UtilXlib -I/home/chamara/qe-7.1//MBD
-I/home/chamara/qe-7.1//KS_Solvers -I/home/chamara/qe-7.1//FoX/finclude -c
fox_init_modu
Dear Jibaio Li
Please check your crystallographic parameters carefully. You have used the
lattice parameter value of FCC Ni but followed ibrav = 1 and your atom
positions are also not correct. Delete first 3 atoms and change ibrav =2
and confirm the structure with vesta or xcrysden before carrying
