Dear Nisha, The following may be the case: I am not sure but you can have a look. http://www.democritos.it/pipermail/pw_forum/2009-October/014548.html
In 5.0.2, for hexagonal unit cell, the a vector should be aligned parallel to the x-axis. Prasenjit On 6 March 2013 13:03, mohnish pandey <mohnish.iitk at gmail.com> wrote: > 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 > ----------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/36f73066/attachment.html
