[Pw_forum] vc-relax of a 60 atom supercell

[Paolo Giannozzi]

On Jun 7, 2010, at 22:19 , Elie Moujaes wrote:

> I used a vc relax to my superstructure but  the programm stopped at  
> the 9th iteration

see here:
http://www.quantum-espresso.org/user_guide/ 
node50.html#SECTION000111080000000000000

> (well it did not stop literally but the calculations ended with no  
> 9th iterations and no converged results along with errors related  
> to the c_bands):

there are no errors.

>      iteration #  1     ecut=    10.00 Ry     beta=0.05

>  ecutwfc = 110D0

they don't look the same to me

>     ibrav=  0, celldm(1) =1.88972,

> CELL_PARAMETERS hexagonal
> 24.527679   0.000000    0.000000
> 0.000003    6.614491    0.000000
> 0.000000    0.000000   10.000000

why you all take pride in finding the most absurd way to specify
>

lattice parameters?

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222