sir, i used the one provided as an example in the 'test' directory of siesta.
Its for water molecule.
From: Nick Papior Andersen <[email protected]>
To: Ankush Bharti <[email protected]>
Cc: "[email protected]" <[email protected]>
Sent: Wednesday, 20 May 2015 10:13 PM
Subject: Re: [SIESTA-L] COOP utility
"File 'h2o_coop.WFSX' does not exist"
is pretty explanatory.I would guess you have entered erroneous input in the mpr
file.
2015-05-20 17:22 GMT+02:00 Ankush Bharti <[email protected]>:
i m using siesta-3.2-pl-5. In order to obtain coop curves i made a directory
that consists of the files viz. h2o.WFSX, h2o.HSX and h2o.mpr. Now when
executing mprop utility following error is visible
Energy units are eVAt line 128 of file mprop.f90 (unit = 72, file = ' %Z�
%Z�')Fortran runtime error: File 'h2o_coop.WFSX' does not exist
How to use this utility efficiently? what are the probable sources of mistake?
Bhartihpu shimla
--
Kind regards Nick
