[Wien] Force Convergence criterion during SCF

[Ghosh SUDDHASATTWA]

Hi Xavier, 

The Pearson symbol is hP3 and the space grup is P6/mmm, No. 191

 

Suddhasattwa Ghosh 

 

 

 

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From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte
Sent: Wednesday, January 13, 2010 11:38 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Force Convergence criterion during SCF

 

Dear Suddhasattwa,

It seems (but again we have very few information in your email) that you
only have special positions, for which all the coordinates are constrained
(not allowed to change). 
In such situation there are, of course, no forces to calculate because of
symetry reasons. 

Regards

Xavier


Ghosh SUDDHASATTWA a écrit : 

Dear Wien2k users, 

I did SCF using both charge and energy convergence criterion and SCF
converged successfully. 

I again applied force convergence criterion of 1mRy/atom and it still
converged but with a comment in the beginning 

“Force convergence not possible, Forces not present. 

When I tried to analyse the SCF file, it did not give any value of FOR 

 

Suddhasattwa 

 

 





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