[Pw_forum] problem of calculation of phonon

Paolo Giannozzi giannozz at nest.sns.it
Fri Jan 9 17:01:36 CET 2004

On Wednesday 17 December 2003 14:00, Zhenyu Li wrote:

> I always get error in the following q points:
> 0.0000000,0.0000000,-.1313474
> 0.1250000,0.3608439,0.0000000
> 0.1250000,0.3608439,-.1313474

these q-points may have 4-dimensional irreps. In previous
versions of the code, this wasn't allowed: a special flag
(the infamous "iswitch=-3, needed in some cases") removed
q => -q+G symmetry (or something like this) thus reducing 
the maximum dimension of irreps to 3. The special flag is 
no longer there and the code should deal with 4-dim irrep.
Unfortunately it doesn't because a few arrays were not 
properly dimensioned. The I/O errors you got were a 
consequence of out-of-bound errors. This will be fixed 
very soon. Meanwhile, you may try the following:

In PH/addusddens.f90, replace
<   allocate (aux(   ngm , nspin , 3))    
>   allocate (aux(   ngm , nspin , npertx))    
<   call setv (6 * ngm * nspin, 0.d0, aux, 1)
>   aux(:,:,:) = (0.d0, 0.d0)

In PH/drho.f90, replace
<   allocate (drhoust( nrxx , nspin , 3))    
>   allocate (drhoust( nrxx , nspin , npertx))    

In PH/phqscf.f90, replace
<            WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",3i3)')&
>            WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",4i3)')&

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
*** please note my new phone and fax numbers ***

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