It seems you are messing up with the symmetry by the way you are defining the cell. I ran your input file wit nosym = .true and it works. Though your original input file is giving me a symmetry error, so I tried without symmetry, may be you can do the same.
On Wed, Mar 6, 2013 at 6:48 AM, Nisha Agrawal <itlinkstonisha at gmail.com>wrote: > Hi > > I am using the below configuration while installing the Parallel > version of Quantum Espresso-5.0.2 > > 1. Intel MPI > 2. Intel compose xe_2013 ( Intel MKL-11.0, ifort 13.0, Intel MKL LAPACK & > FFTW3) > > I) Below are the steps I am using to configure and install quantum > espresso-5.0.2 ( attached make.sys file) > > Step 1: below is the configure command > > ./configure --prefix=~/espresso_5.0.2 MPIF90=mpiifort FC=ifort > F77=ifort F90=ifort CXX=icpc CC=icc > BLAS_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 > -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm" > LAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/" > > FFT_LIBS="/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/libfftw3x_cdft_ilp64.a" > SCALAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/ > -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64" > > Step 2: make all > > II) Command for execution > > mpirun -np 2 ./bin/pw.x -in BN.in > > III) While running I am getting the following error message ( > attached input file) > > > > --------------------------------------------------------------------------------------------------- > Program PWSCF v.5.0.2 (svn rev. 9392) starts on 4Mar2013 at 16:50:15 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote.php > > Parallel version (MPI), running on 2 processors > R & G space division: proc/nbgrp/npool/nimage = 2 > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Reading input from ./only-BN.in > Warning: card &IONS ignored > Warning: card / ignored > [eval_infix.c] A parsing error occurred > helper string: > - > error code: > Error: missing operand > > [eval_infix.c] A parsing error occurred > helper string: > - > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine card_atomic_positions (1): > Error while parsing atomic position card. > error code: > Error: missing operand > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine card_atomic_positions (1): > Error while parsing atomic position card. > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > ------------------------------------------------------------------------------------------------------------ > > > Kindly help to resolve this issue. > > > > With Thanks & Regards > Nis > > > > > "Apologizing does not mean that you are wrong and the other one is right... > It simply means that you value the relationship much more than your ego.." > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey, PhD Student, Center for Atomic Scale Materials Design, Department of Physics, Technical University of Denmark ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/ec708290/attachment.html