d-U is applied only within the spheres in WIEN2k and
> since the Ti-3d states are not too localized, there might be an
> effect.
>
> Am 24.08.2023 um 17:55 schrieb Park, Ken:
>> Dear Wien2k experts,
>>
>> I have been studying the effect of the Hubbard U on vario
plied only within the spheres in WIEN2k and
since the Ti-3d states are not too localized, there might be an effect.
Am 24.08.2023 um 17:55 schrieb Park, Ken:
> Dear Wien2k experts,
>
> I have been studying the effect of the Hubbard U on various phases of
> TiO2 using wien2k 23.2. I h
Dear Wien2k experts,
I have been studying the effect of the Hubbard U on various phases of TiO2
using wien2k 23.2. I have observed that some calculated properties are
different from those reported in literature (mostly with pseudopotential) and
would like to get your suggestions to see if I have
Dear Wien2k developers,
I am trying to include the Hubbard U term with SCAN using wien2k 21.1 in k
parallel mode, but having some trouble.
For a quick testing with tio2 rutile, I used 2 nodes (4 processors each) with
rkmax=8 (and all other default values) for pbe and SCAN.
init_lapw -b -rkmax 8
I see. Thank you.
From: m_jama...@yahoo.com
Date: Tuesday, November 15, 2022 at 9:22 PM
To: A Mailing list for WIEN2k users , Park,
Ken
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I was able to verify the crash using e=0.3 for C44 with -set-TOL option as
O),
-4018.09118114 (As stated in the other email, I was able to calculate the e=0
in O to get -4018.09271499)
By the way, were you able to verify the crash using e=0.3 for C44?
From: m_jama...@yahoo.com
Date: Monday, November 14, 2022 at 10:06 PM
To: A Mailing list for WIEN2k users , Park,
Ken
tetragonal under orthorhombic,
-0.25
-4018.092634
-0.1
-4018.09269
0
-4018.092715
0.1
-4018.09269
0.25
-4018.092634
From: Wien on behalf of Park, Ken
Date: Monday, November 14, 2022 at 8:19 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in
Prof. Jamal,
Thank you for your reply. I just emailed you with the requested files. I also
have included *.outputeos, which was used to calculate the elastic moduli at 0
GPa.
Sincerely,
Ken
From: Wien on behalf of Morteza Jamal
via Wien
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus
Restast could play
around
Best regards
Peter Blaha
---------
Von:
"Park, Ken"
Datum:
13.11.2022, 16:18
An:
"wien@zeus.theochem.tuwien.ac.at"
Dear Wien2k developers and experts,
I have been using wien2k 21.1 and IRelast package to calculate the
elastic constants f
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