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

Mon Mar 1 11:04:13 CET 2010

What do you think is the meaning of:
For option 1-4: specify structure changes in % (each value in separate line)
BIG INPUTBOX
For option 5: specify number of structures: 6, 9 (3x3), 16 (4x4), 25 (5x5), 36

and what are the input boxes in the next line good for?

For option 6: specify number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)   INPUTBOX1  specify the % change:   INPUTBOX2

same question for Option 7.

Did you ever check what the script is doing and what is written into the job file ?

Ciao
Gerhard

====================================
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: Montag, 1. März 2010 10:16
An: 'A Mailing list for WIEN2k users'
Betreff: Re: [Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

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 question has never
been posted before.

Any Suggestions please
Suddhasattwa Ghosh

-----Original Message-----
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 6:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic
Cells

Hi Gerhard,

I have exactly the same experience than you but with my grand-mother,
who was using shallot in spite of garlic.
Usually, I am using balsamic vinegar and olive oil ... Just excellent.

OK ! It is certainly not a proper way to use the wien-list (although in
week-end time) so I stop this culinary exchange.

Have a nice week-end

Xavier

Gerhard Fecher a écrit :
> 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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>
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>
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>
>
>
> _______________________________________________
> Wien mailing list
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>
>

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