<div dir="ltr"><div><div>Dear Nisha,<br><br>The following may be the case: I am not sure but you can have a look.<br><a href="http://www.democritos.it/pipermail/pw_forum/2009-October/014548.html">http://www.democritos.it/pipermail/pw_forum/2009-October/014548.html</a><br>
<br></div>In 5.0.2, for hexagonal unit cell, the a vector should be aligned parallel to the x-axis.<br><br></div>Prasenjit<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On 6 March 2013 13:03, mohnish pandey <span dir="ltr"><<a href="mailto:mohnish.iitk@gmail.com" target="_blank">mohnish.iitk@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It seems you are messing up with the symmetry by the way you are defining the cell. I ran your input file wit <a name="13d3ea047669bf42_id1486398"></a><a name="13d3ea047669bf42_nosym">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. </a><br>
<br><div class="gmail_quote"><div><div class="h5">On Wed, Mar 6, 2013 at 6:48 AM, Nisha Agrawal <span dir="ltr"><<a href="mailto:itlinkstonisha@gmail.com" target="_blank">itlinkstonisha@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Hi<br>
<br>
I am using the below configuration while installing the Parallel<br>
version of Quantum Espresso-5.0.2<br>
<br>
1. Intel MPI<br>
2. Intel compose xe_2013 ( Intel MKL-11.0, ifort 13.0, Intel MKL LAPACK & FFTW3)<br>
<br>
I) Below are the steps I am using to configure and install quantum<br>
espresso-5.0.2 ( attached make.sys file)<br>
<br>
Step 1: below is the configure command<br>
<br>
./configure --prefix=~/espresso_5.0.2 MPIF90=mpiifort FC=ifort<br>
F77=ifort F90=ifort CXX=icpc CC=icc<br>
BLAS_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64<br>
-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"<br>
LAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/"<br>
FFT_LIBS="/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/libfftw3x_cdft_ilp64.a"<br>
SCALAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/<br>
-lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"<br>
<br>
Step 2: make all<br>
<br>
II) Command for execution<br>
<br>
mpirun -np 2 ./bin/pw.x -in BN.in<br>
<br>
III) While running I am getting the following error message (<br>
attached input file)<br>
<br>
<br>
---------------------------------------------------------------------------------------------------<br>
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 4Mar2013 at 16:50:15<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br>
<br>
Parallel version (MPI), running on 2 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 2<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
Reading input from ./only-BN.in<br>
Warning: card &IONS ignored<br>
Warning: card / ignored<br>
[eval_infix.c] A parsing error occurred<br>
helper string:<br>
-<br>
error code:<br>
Error: missing operand<br>
<br>
[eval_infix.c] A parsing error occurred<br>
helper string:<br>
-<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine card_atomic_positions (1):<br>
Error while parsing atomic position card.<br>
error code:<br>
Error: missing operand<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine card_atomic_positions (1):<br>
Error while parsing atomic position card.<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
------------------------------------------------------------------------------------------------------------<br>
<br>
<br>
Kindly help to resolve this issue.<br>
<br>
<br>
<br>
With Thanks & Regards<br>
Nis<br>
<br>
<br>
<br>
<br>
"Apologizing does not mean that you are wrong and the other one is right...<br>
It simply means that you value the relationship much more than your ego.."<br>
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<br clear="all"><br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>
Mohnish Pandey,<br>PhD Student,<br>Center for Atomic Scale Materials Design,<br>Department of Physics,<br>Technical University of Denmark<br><div>-----------------------------------------------------------------</div>
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