[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
72c72
< allocate (aux( ngm , nspin , 3))
---
> allocate (aux( ngm , nspin , npertx))
94c94
< call setv (6 * ngm * nspin, 0.d0, aux, 1)
---
> aux(:,:,:) = (0.d0, 0.d0)
In PH/drho.f90, replace
141c141
< allocate (drhoust( nrxx , nspin , 3))
---
> allocate (drhoust( nrxx , nspin , npertx))
In PH/phqscf.f90, replace
67c66
< WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",3i3)')&
---
> WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",4i3)')&
Paolo
--
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
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