not norm conserving!

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not norm conserving!

Postby yanghuang » Thu Sep 22, 2016 9:51 am

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
Yang Huang
Student
Suzhou University
huangyang10010@163.com
yanghuang
 
Posts: 23
Joined: Fri Jul 08, 2016 8:11 am

Re: not norm conserving!

Postby Daniele Varsano » Thu Sep 22, 2016 10:01 am

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
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/
User avatar
Daniele Varsano
 
Posts: 1985
Joined: Tue Mar 17, 2009 2:23 pm

Re: not norm conserving!

Postby yanghuang » Thu Sep 22, 2016 10:13 am

Dear Daniele,
Thank you so much for your kind help!

Best,
Yang Huang
Suzhou University
Yang Huang
Student
Suzhou University
huangyang10010@163.com
yanghuang
 
Posts: 23
Joined: Fri Jul 08, 2016 8:11 am


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