Dear Wien2k experts,
I have a problem calculating DOS when both GGA+U and SO are switched on. I
tested on bulk Gd. I tried different options directly after SCF (x lapw2
-qtl -up -so, x qtl -up -so). The position of the f-bands comes out
different in DOS and different in band-structure calculation
If this is a complex calculation (no symmetry inversion) then you need also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
> Dear Wien2k experts,
>
> I have a problem calculating DOS when both GGA+U and SO are switched on. I
> tested on bulk Gd. I tried different options direc
29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
> Dear Wien2k experts,
>
> I have a problem ca
enberg - University
55099 Mainz
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
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en-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no sy
e w2web to see what switches are needed
>> instead to guess what switch to use at the command line ? x something
>> -arbitraryswitch ?
>>
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need
also -c
F. Tran
On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
Dear Wien2k experts,
I have a probl
s Gutenberg - University
55099 Mainz
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betref
gt;> sometimes its easier to use w2web to see what switches are needed
>>> instead to guess what switch to use at the command line ? x something
>>> -arbitraryswitch ?
>>>
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP T
_
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO
If this is
r
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet:
different position (and splitting, so its not the Fermi
>>>>> level shift) of the f-levels of bulk Gd. Would you be able to provide a
>>>>> sequence of programs after SCF, which produces the correct DOS with
both
>>>>> GGA+U and SO?
>>>>>
>
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