[Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

[Gerhard Fecher]

Hi Xavier,
I guess "TODAY" you forgot to put oil and garlic to youre salad ...
... since 70 years my mother is doing that always on sundays.

Gerhard

"I think the problem, to be quite honest with you, is that you have never
actually known what the question is." Deep Thought in D. Adams, Hitchikers guide to the universe


====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Sonntag, 28. Februar 2010 13:04
An: 'A Mailing list for WIEN2k users'
Betreff: Re: [Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

Thanks Xavier for your comments.
As for my problems in the structure optimization on hexagonal and orthorhombic cells are concerned, they sound trivial as I have realized to the many questions I have raised in the past, but I need a few hints on them as on today.
For Option 5: a 2D hexagonal structure optimization, we have to vary both A and C (fully relaxed case)
Do we have enter the percentage change in A and C one below the other or beside each other
That is to say,
Do we enter
-10
-5
0
5
10
-10
-5
0
5
10
The first 5 represents A and the last five C
Or ,we enter
-10 -10
-5 -5
0 0
5 5
10 10

I do not know how Wien2k takes both of them (how flexible it is) nor has this been discussed before in the mailing list.
Even for Option 7: Monoclinic case,
my same doubt remains where we change A,B C and gamma
I have checked the mailing list and this has never been posted before.

Suddhasattwa Ghosh



________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte
Sent: Sunday, February 28, 2010 4:47 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Request for modifications/changes in the userguide

Hum! I would like some tomatoes, a salad and a little of vinegar...

YES! In my point of view you should first reconsider your vision of the Wien2k code, mailing-list and community.
WIEN2k is not a market, which should responds to all your requests.

Your request simply evidences that you have to write your own "user guide", which is what all people do when they are using a so-sophisticated tool.
I have realized such a work some times ago after working hard on WIEN97 during more than one year. It is evident that different users need to have more details on different aspects of the code.
And the best way to fulfill such aim is to fulfill yourself. It is the best way to learn. You cannot expect that a userguide will provide all details for all kind of purposes and users.

So, sorry to express again my point of view, but I strongly disagree with your vision of the WIEN2k code, user guide and wien-list and ...

I will finish with a french expression: "On est jamais aussi bien servi que par soi-même" that you could translate as: "we are never better served than by yourself".

You could also think like famous shoes: "Just do it".

Regards

Xavier


Ghosh SUDDHASATTWA a écrit :
Dear Prof. Blaha,
            I have the following requests to make with regard to the revision of the user guide. I seek your pardon if I am my crossing my limits but I guess I have found the following issues to be missing. May be my ignorance has to do with it; still I raise these issues, in case you do not mind.


 1.  Inputs for Structure optimization for monoclinic and hexagonal cases.
 2.  Simultaneous internal coordinates and structure optimization. I know Stefaan has given a very good account but I feel it should be a part of the user guide.
 3.  More examples on the supercell approach

I do not know if this mailing list is the right forum for discussing this; still I feel these issues are important since I currently face these problems.
However, may I know when is the next release of Wien2k? And if 2D optimize would be a part of the w2web.

Suddhasattwa Ghosh








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