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

[Ghosh SUDDHASATTWA]

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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