Dear Giuseppe,
Please notice that you are using an older (obsolete? eh, Intel certainly thinks
so) version of MKL, the new standard INTEL has for MKL compile line is
different
(http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
Newer versions of the espresso configure scrip
Dear Bipul,
Please also read the section "atomic species" in the documentation. You can
have several different types that all use the same pp.
On 17.May.2010, at 11:11, Bipul Rakshit wrote:
> Dear Baris,
> thanks for your kind reply. I go through the "starting_magnetization" and the
> relate
Dear Kopinjol,
What does mpif77 wrap? Quantum Espresso requires a fortran90 compiler (or
above), which is usually wrapped as mpif90 not mpif77. Since configure does not
return an error, you probably have a fortran 90 compiler in your path, but your
mpi environment is not configured properly. Con
Dear Vikas,
With a simple script you can extract the coordinates from the stdout and
convert it to animated xyz format which VMD (and many other programs) support.
Please find an example I have written for the espresso 3.2 below. Feel free to
modify it if it is not working.
Best,
Baris
