[Ifeffit] Fwd: Feff calc

[Bruce Ravel]

Hi Gemma,

I don't know what that error message from Feff means either, so I am
forwarding this along to the Ifeffit mailing list in hopes that
someone else -- maybe someone from John's group -- can explain.

If I had to guess, I would say that there was a problem constructing
the muffin tins either because the atom list is so short or because
the atoms are too far apart.  The muffin tin algorithm does presume
that the atoms will not be separated by unphysically large distances,
as the last three atoms in your list are.

It would seem that you are using some version of Feff8 -- is that
correct?  It woul have been helpful had you identified the version of
Feff you are using and had you captured the screen output from Feff to
a file.  It usually helps you receive the answer you are looking for
if you provide as much context as possible.

B



----------  Forwarded Message  ----------

Subject: Feff calc
Date: Thursday 05 June 2008
From: "Gemma Guilera" <gguilera at cells.es>
To: bravel at anl.gov

Dear Bruce,

 
I was trying to run a FEFF calculation (herein attached) and I got a message
telling me to ask you to INCREASE NOVP. 

To be honest, I don't know what is this and why it could not run (maybe
there is something wrong on the feff.inp file or maybe it is correct that I
need to increase such 'NOVP'), but here I am.

I would be really grateful if you could give me a hand so I can continue
with my calculations.

 

Thanks a lot and have a nice day,

Gemma

 

 
* This feff6 input file was generated by Atoms 3.0.1
 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001

 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 
 *   total mu*x=1:   500.60 microns,  unit edge step:   622.91 microns
 *   specific gravity =  0.620
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 
 *   Normalization correction:    0.00020 ang^2
 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * 

 * -----------------------------------------------------------------
 * The following crystallographic data were used:
 *
 * title	[Rh(CO)2ClO]
 * space = P 21/c
 * a =	  9.3680	b =	 13.410	c =	 18.2710
 * alpha =	 90.0	beta =	100.840	gamma =	 90.0
 * core =	Rh1	edge =	K
 * atoms
 * ! elem   x          y          z       tag        occ
 *   Cl   -0.04060    0.19680    0.13880  Cl1           1.00000
 *   C     0.20930    0.30400    0.12200  C1            1.00000
 *   C     0.38680    0.16870    0.12690  C2            1.00000
 *   O     0.20900    0.39270    0.11250  O1            1.00000
 *   O     0.51520    0.16150    0.12900  O2            1.00000
 *   O     0.19020    0.02390    0.13770  O3            1.00000
 *   Rh    0.20210    0.17610    0.13090  Rh1           1.00000
 * -----------------------------------------------------------------


 TITLE [Rh(CO)2ClO]

 *  Rh K edge  (23220.0 eV), second number is S0^2
 EDGE   K   
 S02    1.0
 
  *         pot    xsph  fms   paths genfmt ff2chi
 CONTROL   1      1     1     1     1      1
 PRINT     1      0     0     0     0      3

                        *** ixc=0 means to use Hedin-Lundqvist
 *         ixc  [ Vr  Vi ]
 EXCHANGE  0

 *         r_scf  [ l_scf   n_scf   ca ]
 SCF       4.0      1
 
 
 RMAX        7.0
 EXAFS
 

 POTENTIALS
 *    ipot   Z  element
        0   45   Rh        
        1   17   Cl        
        2    6   C         
        3    8   O         
        

 ATOMS                          * this list contains 10 atoms
 *   x          y          z      ipot  tag              distance
    0.00000    0.00000    0.00000  0 Rh1             0.00000
    0.06625   -1.71514   -0.17530  2 C1_1            1.72535
    1.69939    0.09923   -0.39849  2 C2_1            1.74830
   -0.10949    2.04100    0.14521  3 O3_1            2.04909
   -2.23304   -0.27759    0.57193  1 Cl1_1           2.32177
    0.06349   -2.90461   -0.34834  3 O1_1            2.92611
    2.88078    0.19579   -0.58634  3 O2_1            2.94636
   -3.60949    2.68200   -4.21643  3 O3_2            6.16440
   -6.32006    0.19579    1.17547  3 O2_2            6.43142
   -1.48594    5.00059   -4.64316  1 Cl1_2           6.98376
 END

 


-------------------------------------------------------

-- 
 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 My homepage:    http://xafs.org/BruceRavel
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/