[Wien] [Wien2k Users] c/a optimization with spin orbit coupling

[Ghosh SUDDHASATTWA]

Dear Gerhard, 
You were exactly right. Anyway, I tried for -cc 0.0001 -ec 0.00005 with spin
orbit. I got the exact value as reported. 

But Gerhard, I have one more doubt. 
My minimum energy comes at around 2% change in c/a. 
Now I do the following 
1. Use the 2%change struct file to generate different structures with
different b/a ratios now (Option 4) 
2. Get energy vs b/a. 
3. This will correspond to minimum c/a and minimum b/a. 
4. Now do I really have to go for Option 6 (vary a,b and c simultaneously). 


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 Gerhard Fecher
Sent: Sunday, April 04, 2010 1:20 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] c/a optimization with spin orbit coupling

you will see that it runs for example in a non spin polarized calculation
lapwso
lapw2 -c -so

I don't know youre system but
I guessthat  -cc 0.0001 is too sharp, try -cc 0.001
most probably then youre energy is already better than 0.00001.

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: Sonntag, 4. April 2010 09:43
An: 'A Mailing list for WIEN2k users'
Betreff: Re: [Wien] [Wien2k Users] c/a optimization with spin orbit coupling

Thanks Gerhard,
No, I did not try it.
It was because that whatever is suggested in # in the script does not
mention anything on spin orbit coupling. I was a bit hesitant in starting a
calculation
Thanks again.

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Sunday, April 04, 2010 1:03 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] c/a optimization with spin orbit coupling

yes
but did you try it ?

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: Sonntag, 4. April 2010 08:11
An: 'A Mailing list for WIEN2k users'
Betreff: [Wien] [Wien2k Users] c/a optimization with spin orbit coupling

Dear Wien2k users,
The optimize.job script shows the following
run_lapw -ec 0.0001 #-in1new 3 -in1orig
# runsp_lapw -ec 0.0001
# min_lapw -I -j "run_lapw -I -fc 1.0 -I -40"
..
Now is spin orbit supported in c/a optimization?
That is to say, can I modify the first line to
Runsp_lapw -cc 0.0001 -ec 0.00005 -so #-in1new 3 -in1orig

I ask this question with respect to c/a optimization of f-elements
Any suggestions

Suddhasattwa




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