UPF pseudopotential in abinit  [SOLVED]

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

UPF pseudopotential in abinit

Post by antonio » Wed May 01, 2013 10:15 pm

Dear all,

I need to use the Te PAW pseudopotential from quantum espresso ( http://www.quantum-espresso.org/wp-content/uploads/upf_files/Te.pz-dn-kjpaw_psl.0.2.2.UPF ) in abinit 7.0.5. When I feed it in the .files file I get the following error:


Code: Select all

forrtl: severe (59): list-directed I/O syntax error, unit 9, file /sandbox/acamm/ctmo/test_Te_UPF/te.upf
Image              PC                Routine            Line        Source             
libirc.so          00002AF2842DD51D  Unknown               Unknown  Unknown
libirc.so          00002AF2842DC025  Unknown               Unknown  Unknown
libifcore.so.5     00002AF283B9720C  Unknown               Unknown  Unknown
libifcore.so.5     00002AF283B07F45  Unknown               Unknown  Unknown
libifcore.so.5     00002AF283B076DF  Unknown               Unknown  Unknown
libifcore.so.5     00002AF283B4660C  Unknown               Unknown  Unknown
libifcore.so.5     00002AF283B4463E  Unknown               Unknown  Unknown
abinit             0000000001525803  Unknown               Unknown  Unknown
abinit             00000000012393AF  Unknown               Unknown  Unknown
abinit             00000000004468E3  Unknown               Unknown  Unknown
abinit             000000000044621C  Unknown               Unknown  Unknown
libc.so.6          0000003AE181D994  Unknown               Unknown  Unknown
abinit             0000000000446129  Unknown               Unknown  Unknown


I guess I need to set some flag telling to abinit to read the xml format. Is there any? Or this issue must be addressed in another way?

Thanks a lot in advance for your precious help

Best

Antonio
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: UPF pseudopotential in abinit

Post by jzwanzig » Thu May 02, 2013 3:23 am

I'm pretty sure that abinit cannot read UPF files at all. Do you need a Te PAW dataset? If so I can help you. Or, do you for some reason have to use exaclty the UPF file from QE? If that's case, I probably can't help. Let me know--
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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moliveira
Posts: 2
Joined: Tue Dec 01, 2009 11:51 am

Re: UPF pseudopotential in abinit  [SOLVED]

Post by moliveira » Thu May 02, 2013 9:40 am

Abinit is able to read UPF files, but only for norm-conserving pseudopotentials.
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antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

Re: UPF pseudopotential in abinit

Post by antonio » Sat May 04, 2013 4:33 pm

Yes I need just a Te PAW dataset.

Thanks!
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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: UPF pseudopotential in abinit

Post by jzwanzig » Sat May 04, 2013 6:05 pm

It's not allowing me to upload them here, send me an e-mail (jzwanzig@gmail.com) and I'll e-mail you the files.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

Re: UPF pseudopotential in abinit

Post by antonio » Mon May 06, 2013 1:17 am

I wrote you. Thanks a lot for your kind help.

Best regards

Antonio
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vence
Posts: 1
Joined: Wed Jan 13, 2010 6:14 pm

Re: UPF pseudopotential in abinit

Post by vence » Mon May 20, 2013 3:40 pm

Dear All,
Is abinit able to read UPF files in new format (UPF v. 2 and later)?
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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: UPF pseudopotential in abinit

Post by gmatteo » Mon May 20, 2013 4:52 pm

no, as far as I know.
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