Re: [Wien] Need your help

[Gavin Abo]

Did you check the error files (cat *.error) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12460.html 
]?  Is your case.inorb and case.indm(c) files okay [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10408.html 
]?


On 10/21/2015 4:27 AM, sikander Azam wrote:

Dear All
I am doing calculation.. using GGA+U and getting the following problem
"Error in Vorb"
please help me in this regards.
Thanks in advance.
regards
SIkander

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Re: [Wien] Need your help

[sikander Azam]

Dear Sir (Gavin Abo)
Yes sir all the files are correct, but i don't know what's the reason. But
I will check it again.
Regards
SIkander

On Wed, Oct 21, 2015 at 5:57 AM, Gavin Abo  wrote:

> Did you check the error files (cat *.error) [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12460.html
> ]?  Is your case.inorb and case.indm(c) files okay [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10408.html
> ]?
>
>
> On 10/21/2015 4:27 AM, sikander Azam wrote:
>
>> Dear All
>> I am doing calculation.. using GGA+U and getting the following problem
>> "Error in Vorb"
>> please help me in this regards.
>> Thanks in advance.
>> regards
>> SIkander
>>
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> 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
>
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[Wien] Need your help

[sikander Azam]

Dear All
I am doing calculation.. using GGA+U and getting the following problem
"Error in Vorb"
please help me in this regards.
Thanks in advance.
regards
SIkander
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Re: [Wien] elastic-under-pressure-guide

[Fecher, Gerhard]

Please be sure to read AND understand
Hauss{\"u}hl, S. (2007) Physical Properties of Crystals Wiley
Nye, J. F.  (1985) Physical Properties of Crystals Oxford University press

and then have a look at
G V Sinko, N A Smirnov  J. Phys.: Condens. Matter 14 (2002) 6989
S QWang, H Q Ye, S Yip J. Phys.: Condens. Matter 18 (2006) 395

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von ‪Amir lot‬ ‪‬ 
[lot.a...@yahoo.com]
Gesendet: Mittwoch, 21. Oktober 2015 06:14
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] elastic-under-pressure-guide

Dear Wien2k users,
Can you guide me for finding equations of elastic constants under pressure?
For example for cubic compounds and for finding C44 under strain as:
 1  delta   0
 delta   1  0
 0 0   1/(1-delta^2)

the equation will be as:
E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4))


and now, i would like to know how i must correct this equation or other 
equations under pressure.
Please guide me

Sincerely,
Amir
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