[Pw_forum] equivalent atomic symbols are not found

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Sun Dec 15 16:25:11 CET 2013

On 12/15/2013 02:37 PM, Alex Granov wrote:
> > But surprisingly all QHA examples work well and my case which is a very
> simple case similar to the examples doesn't work.
> Do I need to revise some Fortran codes that are responsible to recognize
> equivalent atoms ? Many Thanks, Alex 

>From my modest experience with the QHA package it is not difficult to
make it work. But forget about using the pre-built scripts: open them
with a text editor and execute every step by hand. If you know a minimum
about linux bash script, it takes one afternoon the first time.


Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www:  http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5

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