Dear users and developers,
I want to run Yambo (including spin-orbit calculations)
but I have this error:
| Y || _ || Y || _ \ | _ |
| | ||. | ||. ||. | / |. | |
\_ _/ |. _ ||.\_/ ||. _ \ |. | |
|: | |: | ||: | ||: | \|: | |
|::| |:.|:.||:.|:.||::. /|::. |
`--" `-- --"`-- --"`-----" `-----"
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies... done
<01s> Cell data... done
<01s> Atomic data...
[ERROR]Error in check_pseudo : Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF file not norm conserving! ierr: 1
How do I generate Norm-Conserving pseudopotential with a fully-relativistic calculation?
Best,
Yang Huang
Suzhou University
not norm conserving!
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- Posts: 23
- Joined: Fri Jul 08, 2016 8:11 am
- Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: not norm conserving!
Dear Yang Huang ,
Yambo for the moment support norm conserving pseudopotential only.
You can check if you find your desired pseudos in the available libraries (QE website) or in the
theos group at epfl:
http://theossrv1.epfl.ch/Main/Pseudopotentials
Otherwise you need to generate it by yourself: you can find on line different codes.
Best,
Daniele
Yambo for the moment support norm conserving pseudopotential only.
You can check if you find your desired pseudos in the available libraries (QE website) or in the
theos group at epfl:
http://theossrv1.epfl.ch/Main/Pseudopotentials
Otherwise you need to generate it by yourself: you can find on line different codes.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 23
- Joined: Fri Jul 08, 2016 8:11 am
Re: not norm conserving!
Dear Daniele,
Thank you so much for your kind help!
Best,
Yang Huang
Suzhou University
Thank you so much for your kind help!
Best,
Yang Huang
Suzhou University