[Wien] Why structural relaxation?

[sikander Azam]

Dear All

Why the structural relaxation is important and what will be its effect on
the calculations.

Thanks in advance.

Regards

Azam
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[Wien] rkmax reduced

[Yundi Quan]

Hi,
Typically, RKMAX is reduced when it exceeds the memory specification in the
lapw1 parameter file. But when I specify RKMAX=7, it automatically reduces
to 6.99 or even 6.95 without printing out any warning. I checked the scf
file and it didn't say anything about why RKMAX is reduced. Is it something
to be concerned about for the total energy calculation? Thanks.
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Re: [Wien] rkmax reduced

[Laurence Marks]

The code finds the largest k values that don't exceed what you specified
(i.e. 7). The printed values is what it actually used, which is always
slightly smaller. This is not an issue.

On Mon, May 2, 2016 at 11:32 AM, Yundi Quan  wrote:

> Hi,
> Typically, RKMAX is reduced when it exceeds the memory specification in
> the lapw1 parameter file. But when I specify RKMAX=7, it automatically
> reduces to 6.99 or even 6.95 without printing out any warning. I checked
> the scf file and it didn't say anything about why RKMAX is reduced. Is it
> something to be concerned about for the total energy calculation? Thanks.
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] Why structural relaxation?

[delamora]

Sometimes the change of parameters do not affect the electronic structure 
results, for example in Fe I suppose that small changes in parameters will 
affect little, but there are other cases that these small changes have a large 
effect, for example;

Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if you 
calculate the cubic structure DOS increases substantially at Ef

Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de sikander Azam 

Enviado: lunes, 2 de mayo de 2016 08:32:27 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Why structural relaxation?

Dear All
Why the structural relaxation is important and what will be its effect on the 
calculations.
Thanks in advance.
Regards
Azam


DOS-Bi.pdf
Description: DOS-Bi.pdf
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Re: [Wien] Why structural relaxation?

[delamora]

On the other hand the optimization of parameters can help you to discriminate 
or confirm a crystal structure, I was lucky enough to find that Li2O2 had two 
crystalline structures so I did a long optimization of them and found that one 
was correct and the other was not (now this calculation would require little 
computer time!)

So, if you have experimental results and you have more than one possible 
structures then the optimization can help you to eliminate the wrong ones.


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de delamora 

Enviado: lunes, 2 de mayo de 2016 11:00:56 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Why structural relaxation?


Sometimes the change of parameters do not affect the electronic structure 
results, for example in Fe I suppose that small changes in parameters will 
affect little, but there are other cases that these small changes have a large 
effect, for example;

Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if you 
calculate the cubic structure DOS increases substantially at Ef

Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de sikander Azam 

Enviado: lunes, 2 de mayo de 2016 08:32:27 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Why structural relaxation?

Dear All
Why the structural relaxation is important and what will be its effect on the 
calculations.
Thanks in advance.
Regards
Azam
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[Wien] query related to spin state

[Komal Bapna]

Dear Wien users

I am working on Sr2CoO4. Here I wanted to study the system with
different spin state configuration of Co4+, which is known to be
valence state of Co in this system. I could understand how to create:
   (a) High-spin configuration
   (b) Intermediate spin configuration
   (c) Low-spin configuration
for the given Co atoms in the .inst file as

Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,1.0  N   (for HS state)

and

Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N  (for IS state)


But my query is that .inst file takes Co as neutral atom (9
electrons:3d74s2) and accordingly its spin state. As if Co were in 4+
state, I would have 5 electrons in 3d state (3d54s0) rather 9
electrons as is revealed from .inst file now. I think it would make
some

Please suggest me how to give spin state for Co4+ for this system.


Thanks


-- 
*Komal*
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Re: [Wien] (no subject)

[Gavin Abo]

I don't see the case.struct attached and all the input/output of 
init_lapw up to dstart. So I can only guess that the error is likely 
caused by a problem with your case.struct [1-3].


[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12703.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07603.html


On 5/2/2016 8:02 AM, shamik chakrabarti wrote:

Dear wien2k users,

 I have tried to simulate force optimization 
of a spinel cubic compound. Prior to this volume optimization has been 
run & without getting any error. However, while the volume optimized 
struct file (just changes the lattice parameter to the newly optimized 
parameter & kept every other things intact) was used in initilization, 
during 'dstart' the following error appears,


forrtl: severe (24): end-of-file during read, unit 81, file 
/home/wien2k/Desktop/Wien_Computations/Aditya/MNT_f/MNT_f.rsp


Image PCRoutineLine Source

dstart 00456786  Unknown   Unknown  Unknown

dstart 0040F74E  init_ 132  init.F

dstart 0040E4B1  MAIN__ 15  dstart.F

dstart 00403A36  Unknown   Unknown  Unknown

libc.so.6 003FE5E1ED5D  Unknown   Unknown  Unknown

dstart 00403929  Unknown   Unknown  Unknown

0.006u 0.003s 0:00.04 0.0%   0+0k 0+32io 0pf+0w

error: command /home/wien2k/Wien2k_5_7_2015/WIEN2k/dstart dstart.def 
failed



It appears that there is some problem in case.rsp file.


Any response in this regard is highly appreciated.


Thanks in advance.


with regards,


--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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