[Pw_forum] Projwfc and NaN's

[Lex Kemper]

Hi Andrea,

I'm using Q-E 4.0.4, compiled parallel. I haven't reproduced it anywhere 
else, this is the first time I've seen it. The make.sys file is at the 
bottom of this e-mail, as is my input for profwfc.x. This input works 
fine for a different system.

Thanks,

Lex

------------- pdos.in  --------------------------
&inputpp
    prefix='SFAr'
    filpdos='bandCB122'
    filproj='bandprojections.dat'
    outdir='./tmp_bands'
    DeltaE=0.01
    ngauss = -99
    degauss = 0.002
/


------------- make.sys --------------------------
# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

# most fortran compilers can directly preprocess c-like directives: use
#       $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
#       $(CPP) $(CPPFLAGS) $< -o $*.F90
#       $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!

.f90.o:
         $(CPP) $(CPPFLAGS) $< -o $*.F90
         $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o

# .f.o and .c.o: do not modify

.f.o:
         $(F77) $(FFLAGS) -c $<

.c.o:
         $(CC) $(CFLAGS)  -c $<

# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas

DFLAGS         =  -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
FDFLAGS        = $(DFLAGS)

# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
# If loading an external FFTW library, add the location of FFTW include 
files

IFLAGS         = -I../include

# MODFLAGS = flag used by f90 compiler to locate modules
# You need to search for modules in ./, in ../iotk/src, in ../Modules
# Some applications also need modules in ../PW and ../PH

MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
                  -I../PW  -I../PH

# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS

MPIF90         = ftn
#F90           = pgf90
CC             = cc
#F77            = pgf77
F77            = ftn

# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS

CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)

# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate 
syntax

#CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
CFLAGS         = $(DFLAGS) $(IFLAGS) -v -V -O4 -fastsse 
-Mipa=fast,inline -Minfo=all -Minform=inform -Mneginfo
FFLAGS         = -r8 -v -V -O4 -fastsse -Mipa=fast,inline -Minfo=all 
-Minform=inform -Mneginfo
F90FLAGS       = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT   = -O0

# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

LD             = ftn
LDFLAGS        = #-v -V -O4 -fastsse -Mipa=fast,inline -Minfo=all 
-Minform=inform -Mneginfo
LD_LIBS        =

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy : ../flib/blas.a

BLAS_LIBS      = -lsci_quadcore

# The following lapack libraries will be available in flib/ :
# ../flib/lapack.a : contains all needed routines
# ../flib/lapack_atlas.a: only routines not present in the Atlas library
# For IBM machines with essl: load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS    = -lsci_quadcore

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW -D__USE_INTERNAL_FFTW in DFLAGS)

FFT_LIBS       =

# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)

MPI_LIBS       =

# IBM-specific: MASS libraries, if available and if -D__MASS is defined 
in FDFLAGS

MASS_LIBS      =

# pgplot libraries (used by some post-processing tools)

PGPLOT_LIBS    =

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
# ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMIC = $(ARFLAGS)

AR             = ar
ARFLAGS        = ruv
ARFLAGS_DYNAMIC= ruv

# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo

RANLIB         = ranlib

# all internal and external libraries - do not modify

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a 
../iotk/src/libiotk.a
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) 
$(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)


Andrea Ferretti wrote:
> 
> Hi Lex,
> 
> which version of Q-E are you using ??
> running serial or parallel ??
> is the problem reproducible ??
> 
> in order to figure out where the problem is, it would be of much help if
> you could provide the make.sys file obtained during the configuration of
> Q-E, and a working example showing the problem.
> 
> all the best
> andrea
> 
>> I'm using projwfc to look at the contribution of certain orbitals to the
>> band structure. I am running into a strange result though for one of my
>> systems -- for some kpoints, the |psi|^2 is NaN for all energies. This
>> is of course not correct, unless all the projections are 0 identically
>> which I highly doubt is right (the kpoints just next to the one that
>> gives NaN look fine).
>>
>> Any ideas where this originates?
>>
>> Thanks,
>>
>> Lex Kemper
>> Department of Physics
>> University of Florida
>>
>> P.S. My apologies if this ends up on the listserv twice, I believe I
>> sent it from the wrong e-mail address before.
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>