[Wien] Volume has changed during running optimization of c/a with constant volume & b/a

[Tomas Kana]

Dear Shamik, 

If you want to keep a constant volume and 
you use  the equation 
abcx^3 = 332.934 = abc then only one solution is possible: 
x = 1.  ax = a, bx = b  cx = c. 
Your equation does not make sense to me....
With best regards 
Tomas Kana 


where a, b, c are the initial lattice parameters. From that equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as  a* = ax, b*=bx & c*=cx & then put


---------- Původní e-mail ----------

Od: shamik chakrabarti <shamik15041981 at gmail.com>

Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

Datum: 12. 6. 2020 10:05:37

Předmět: Re: [Wien] Volume has changed during running optimization of c/a
 with constant volume & b/a

No, I have created a new directory for c/a optimization. I have done the followings,

abcx^3 = 332.934 where a, b, c are the initial lattice parameters. >From that equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as  a* = ax, b*=bx & c*=cx & then put

a*,  

b* &  c* as new inputs for c/a optimization with constant volume in a new directory.


with regards,     


On Fri, 12 Jun 2020 at 13:23, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

How did you do:



"putting the lattice parameters as input for c/a optimization"   ???



If you continue in the previous directory, do you realize that there is 

a   case_initial.struct   which, if present, is taken a "base struct file".



Am 12.06.2020 um 04:12 schrieb shamik chakrabarti:

> Dear wien2k users,

> 

>            I am running wien2k 19.1. I have started c/a optimization 

> with constant volume and b/a for an ABO4 compound. From volume 

> optimization with a:b:c=constant I have obtained an unit cell volume of 

> 332.934 Ang^3. While after calculation of lattice parameters and putting 

> the lattice parameters as input for c/a optimization with *constant 

> volume* & b/a, the printed unit cell volume is coming as 312.8004  Ang^3.

> 

> Where I am doing wrong?

> 

> Thanks in advance.

> 

> with regards,

> -- 

> Dr. Shamik Chakrabarti

> Research Fellow

> Department of Physics

> Indian Institute of Technology Patna

> Bihta-801103

> Patna

> Bihar, India

> 

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-- 

Peter Blaha

Inst.Materials Chemistry

TU Vienna

Getreidemarkt 9

A-1060 Vienna

Austria

+43-1-5880115671

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-- 
Dr. Shamik Chakrabarti
Research Fellow 
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India








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