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

Mon Mar 1 11:08:44 CET 2010

Dear Ghosh,
If you are using Options 5-7 in w2web, you should NOT specify anything
in the first field. It is needed only for options 1-4. Instead, you
specify just two numbers: number of generated structures and the
percentage change in the next two fields below. for example, if you
use the default options - 16 structures and 1% change, it will
generate 16 structures varying both a and c in the range +-1%. I'm not
sure about what will be generated in case of monoclinic lattice, you
have to check by yourself.

If you are not satisfied of what was generated by x optimize, you may
also create your own struct files and modify the optimize.job to use
them.

regards,
Yurko

On 1 March 2010 10:16, Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in> wrote:
> 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
>>
>>
>>
>>
>>
>>
>>
>>
>> ________________________________
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>>
>> Wien mailing list
>>
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>>
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>>
>>
>>
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>>
>>
>
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-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com