[Pw_forum] New BFGS file updated and the results is coming up.

[vega lew]

Dear Andrea,

Thank you so much for your advice.

> A 25 Ry cutoff is too small for variable cell calculations on TiO2. It 
> is OK for static calculations only. You have to either increase the 
> cutoff to 40-50 Ry, or try to use the trick implemented by Bernasconi 

I have increased my cutoff to 30 Ry. And the results seems to be more satisfied than before.
Now I see you mail, and I'll increase my cutoff to 40 Ry or more, later. 

> (see the documentation). To retrieve all the symmetry operations you 
> should work with crystal coordinates (or increase the decimal figures of 
> angstrom coordinates).

I have converted my  coordinates to coordinates in alat. 8 symmetry operations
could be found. And I found the k-point reduced to 3 evenif I set it to 4X4X2. Do you 
think this is up to snuff? 
As you adviced I'll try crystal coordinates later.

May you a happy weekend.

THANK YOU SO MUCH.

Vega Lew
PH.D Candidate in Chemical Engineering

State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China



> 
> Andrea


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