[Pw_forum] Problem calculating localized density of states in a slab

Eduardo J. Lamas ejl7240 at chemail.tamu.edu
Mon Mar 13 16:00:25 CET 2006

Hi thanks for helping me. It worked only with the development version for me

and only using the rrkj pseudos.

I am wondering if there is any problem with vdb pseudos.
With the PW vdb pseudo from Vanderbilt's library it will 
directly crash. (I tried other elements with vdb PP and it they will also
crash projwfc.x)
Input output and PP file can be obtained from:


Is there anyway to get projwfc.x working with vdb PP ?

Thanks again,


PS. all new tests are with intel fortran 9.0 with mkl math libraries and I
turned off all the optimization 
flags. Compiler flags:

CC             = icc
MPICC          = icc
CFLAGS         = -O0 $(DFLAGS) $(IFLAGS)
CPP            = icc -E
F90            = ifort
MPIF90         = /usr/rels/mpich-1.2.5.intel/bin/mpif90
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
F77            = ifort
MPIF77         = /usr/rels/mpich-1.2.5.intel/bin/mpif77
FFLAGS         = -O0 -assume byterecl
FFLAGS_NOOPT   = -O0 -assume byterecl
LD             = /usr/rels/mpich-1.2.5.intel/bin/mpif90
LDFLAGS        =
AR             = ar
ARFLAGS        = ruv
RANLIB         = echo
BLAS_LIBS      = -L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_em64t -lguide
LAPACK_LIBS    = -lmkl_lapack
FFT_LIBS       =
MPI_LIBS       =
MASS_LIBS      =

# -----------------------------
# application-specific settings

# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX64 -D__INTEL -D__MPI -D__PARA -D__FFTW

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Paolo Giannozzi
Sent: Wednesday, March 08, 2006 8:58 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Problem calculating localized density of states in a

On Wednesday 08 March 2006 04:18, Eduardo J. Lamas wrote:

> My problem is that projwfc.x seems to fail no matter what I try [...]
> P.S.: I tried this on espresso 3.0 and 2.1.3 both compiled with 
> portland fortran 5.1 on opteron quads I also tried it on an espresso 
> compiled with intel compiler.

portland is completely unreliable. I tried your data with a PP from 
www.pwscf.org on my PC (intel compiler) and the results look 
reasonable at a first glance. I used both versions 3.0 and the 
development version: 

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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