ABINIT Discussion Forums

Posted: **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

Posted: **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--

Posted: **Thu May 02, 2013 9:40 am**

Abinit is able to read UPF files, but only for norm-conserving pseudopotentials.

Posted: **Sat May 04, 2013 4:33 pm**

Yes I need just a Te PAW dataset.

Thanks!

Posted: **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.

Posted: **Mon May 06, 2013 1:17 am**

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

Best regards

Antonio

Posted: **Mon May 20, 2013 3:40 pm**

Dear All,
Is abinit able to read UPF files in new format (UPF v. 2 and later)?

Posted: **Mon May 20, 2013 4:52 pm**

no, as far as I know.

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