[Wien] [Wien2k Users] Input for Option 6: OrthorhombicCase:Structure Optimization

[Ghosh SUDDHASATTWA]

Dear Prof. Blaha and Wien2k users, 

 

Can the input for an orthorhombic case when we choose Option 6 be given as 

-10 -10 -10 

-5 -5 -5 

0 0 0 

5 5 5 

10 10 10 

Each of the three numbers in each row corresponds to the respective change
in A, B and C 

Am I right Sir? 

 

Suddhasattwa 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Saturday, February 27, 2010 1:33 PM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] [Wien2k Users] Input for Option 6:
OrthorhombicCase:Structure Optimization

 

Thanks for the reply. But I want to know the way to input the percentage
change for an orthorhombic case if we want to relax the structure in all
three directions 

 

Suddhasattwa 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of susanta
mohanta
Sent: Saturday, February 27, 2010 11:10 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Input for Option 6: Orthorhombic
Case:Structure Optimization

 

this means change in volume at constant ratio i.e. A:B:C remains constant
though the volume either compressed or expanded by given percentage.

2010/2/27 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>

Dear Wien2k Users, 

The UG explains beautifully the structure optimization of TiC which is
carried out by option 1 of structure optimization. 

The input is the change in volume with constant ratio A:B:C 

We input is as 

-10 

-5 

0 

5

10 

In the w2web. 

 

Now if we choose an orthorhombic lattice (Option 6:3 D Case) 

And we enter 

-10

-5

0 

5 

10 

Does it mean that we are varying A ,B and C (which are different, of course)
by these percentages. That means A, B and C are changed equally even though
their values are different. 

Am I right Sir? 

 

Suddhasattwa 

 


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