[Pw_forum] Error in Diagnolization

Dear PwScf Users, I am getting this error while calculating band structure after scf with convergence. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource

[Pw_forum] compiling on sgi orgin with -D_SCSL

I used sgi compilers 7.4.3m. I encountered a couple of errors and a segmentation fault. Should line 120 in PW/cft_3.f90 be LOGICAL, SAVE :: first(ngrid) instead of INTEGER, SAVE :: first(ngrid) ? The compiler also complained that line 636 of FPMD/fpmdpp.

[Pw_forum] lapack error in efg calculation

Thanks for the tip that flib/invmat.f90 is called by PW/init_paw_1.f90. Here's what i found: In init_paw_1.f90, there are the following lines do nt = 1, ntyp do nb = 1, paw_nbeta (nt) paw_nh (nt) = paw_nh (nt) + 2 * aephi(nt,nb)%label%l + 1 paw_lmaxkb = max (paw_lmaxkb,

[Pw_forum] question about the Cu(111) calculation

for instance try 6 6 6 0 0 0 best whishes On Wed, 16 Mar 2005 09:01:55 +0100, Stefano de Gironcoli wrote: > Shaorui Sun wrote: > > >K_POINTS automatic > >5 5 1 > >Who could tell me what is the matter, and how to resolve it? > > > > > > > K_POINTS automatic expects to read 6 integer numbers. >

[Pw_forum] question about the Cu(111) calculation

Dear all: when I calculate the Cu(111) surface electronic state, I set a supercell with nine Cu atoms layers and five vacuum layers, but the program ends at the beginning with an error. the input file is shown as follows: &control calculation='relax' title='Cu-sur' restart_mode='

[Pw_forum] IR Raman intensities

Hi, Could you please remember me if pw can calculate IR or Raman intensities, during vibrational frequencies calculations ? Best regards, Fr?d?ric -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050316/1289ddda/attachment.htm

[Pw_forum] about elphon.f90

Antonio Sanna wrote: > Dear Developers, > > I'm tryng to obtain the electron-phonon coupling constants g_kq from > the subroutine "elphel" in "elphon.f90", > I'm keeping: > > elphmat (jbnd, ibnd, ipert) " > elphmat(j,i)= " > > this, I think, is the coupling with respect to th

[Pw_forum] about elphon.f90

Dear Developers, I'm tryng to obtain the electron-phonon coupling constants g_kq from the subroutine "elphel" in "elphon.f90", I'm keeping: elphmat (jbnd, ibnd, ipert) " elphmat(j,i)= " this, I think, is the coupling with respect to the phonon mode q (not to cartesian di

[Pw_forum] Antiferro and Ferromagnetic calculations.

On Monday 14 March 2005 23:55, Nitya Nath wrote: > In FM case, I should expect some net moment in cell but I am getting > zero magnetic moment. Why is it happening? either you did not break the symmetry with a starting ferromagnetic polarization (see variable "starting_magnetization") or your sys

[Pw_forum] question about the Cu(111) calculation

Shaorui Sun wrote: >K_POINTS automatic >5 5 1 >Who could tell me what is the matter, and how to resolve it? > > > K_POINTS automatic expects to read 6 integer numbers. Please read the ccrrresponding documentation. Stefano de Gironcoli

[Pw_forum] question about the Cu(111) calculation

On Wednesday 16 March 2005 06:14, Shaorui Sun wrote: > K_POINTS automatic > 5 5 1 you need to specify offsets as well -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Ita