As far as I understood the problem occurs in a simple scf calculation
with simple Si - it doesn't work with LDA option and works with PBE?
Then it's better to send us the input files and the sequence of action
so that we could repeat the problem. And describe the whole problem in
details, error files, dayfile, and so forth.
Best wishes,
Lyudmila Dobysheva
23.04.2024 14:31, 夏宇阳 :
PBE has no problem.
The version is 23.2.
The compiler are gfortran and OpenBLAS
发件人: "Peter Blaha" <peter.bl...@tuwien.ac.at>
Try PBE instead of LDA.
Which version are you using ? Which compiler ?
Am 23.04.2024 um 11:35 schrieb 夏宇阳:
It doesnt work with Si.
Same error came out.
发件人: "Rubel, Oleg" <rub...@mcmaster.ca>
主题: Re: [Wien] error in exercise 6(MgO surface slab)
I see that the error occurs in the SCF cycle _before_ Wannier-related commands
are called. This means that you cannot run GaAs with XC=LDA. You can test if Si
runs with LDA (using identical initialization parameters).
--
Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
