ok,
now it worked. actually the file was named as h2o.fullBZ.WFSX. So after
renaming it to h2o.WFSX its working.however its good for h2o, this time the
following problem is encountered when i used the utility for my molecule.
Minimum/Maximum number of wfs per k-point: 472 472Min_eigval, max_eigval on
WFS file: -27.6654 136.6185Min_eigval, max_eigval in band set :
-27.6654 136.6185Implicit band set used: (min, max_min, max_max): 1 472
472Minimum and maximum eigenvalues (based on file data and band selection):
-27.6654 136.6185Minimum and maximum eigenvalues to be processed:
-27.6654 136.6185Plotting range adequate for eigenvalue range selected:
-29.1654 138.1185Using smearing parameter: 0.500Using 200 points in
energy range C22H20N2O5V.HSX nnao, no_s, nspin, nh: 472 472
2 134978Fermi energy: -5.15274 (depends on smearing) Size of
set_mask: 472 Size of set_mask: 472 Size of set_mask:
472 Size of set_mask: 472 Size of set_mask: 472
0.0000000000000000 0.0000000000000000 STOP Wrong distance input
From: Nick Papior Andersen <[email protected]>
To: Ankush Bharti <[email protected]>
Cc: "[email protected]" <[email protected]>
Sent: Thursday, 21 May 2015 12:39 PM
Subject: Re: [SIESTA-L] COOP utility
Still, my point is clear... h2o_coop.WFSX does not exist!
You have either, 1) used the wrong test folder, 2) copied it over such that the
name of h2o_coop.WFSX has changed to h2o.WFSX. Either way, the error would show.
Assert that you use the correct file.
PS. You even write that you use the h2o.WFSX file, while the mprop command
requests the h2o_coop.WFSX file.
2015-05-21 8:51 GMT+02:00 Ankush Bharti <[email protected]>:
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
--
Kind regards Nick
