Hi Gemma,
I am not sure that I have the whole answer for you. I too have had
trouble at times getting feff8 to run with hydrogen atoms in the
cluster. I am CCing my response to the mailing lists for Feff and
Ifeffit in hopes that someone else might have some more wisdom for
you. The feff.inp file you sent me is appended to the end of this
email, in case any of the brains on the mailing lists need to see it.
On Tuesday 27 February 2007 11:27, Gemma GUILERA wrote:
I am currently running FEFF8.2 for one of my systems which include some H
atoms (as hydrides). These are actually very important in the structure and
I want to consider them in the run.
For this I used the FOLP function in POT with an overlapping value of 0.8
for H as suggested in the manual. Also, since I think that the AFOLP card
gets deactivated, I also added these cards for the rest of the potentials
keeping them at 1.15.
I obviously do something completely wrong because the program stops and
appears an error message of the type:
FOLP for POTENTIAL type 0 is too big.
Reduce overlap using FOLP and rerun.
I do not understand what I need to do, because the potential 0 is not the
one I am modifying with respect to the default values.
I would really appreciate if you could have a look at the feff.inp file and
tell me what did I do wrongly...and sorry for wasting your time.
Well, my understanding is that Feff's various overlapping methods do
have effects that are not restricted to the ipots that you are
explicitly modifying. That is, if you restrain the size of one muffin
tin, other muffin tins can get a bit bigger or smaller to compensate.
It depends on the geometry and how the atom you are modifying is
represented in the cluster.
My first thought is that you need to play around with the FOLP value
for the absorber. Try smaller values to see if you can get Feff to
run to completion.
My second thought is to abandon the FOLP keywords and try using
AFOLP.
Another thought is that you may need to use a larger cluster. Some
atom types -- B for example -- have few representatives in your
cluster and so their muffin tin radii might be improperly constrained.
Does anyone else have any good suggestions for Gemma?
B
TITLE FeBH6Fe complex
EDGE K
S02 1.0
* potxsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 3
* r_scf [ l_scf n_scf ca ]
SCF 2.90160 0 15 0.1
* ixc [ Vr Vi ]
EXCHANGE 0 0 0
FOLP 0 1.15
FOLP 1 0.8 !Use 0.8 muffin-tin radii overlapping factor for H
FOLP 2 1.15
FOLP 3 1.15
FOLP 4 1.15
FOLP 5 1.15
EXAFS
RPATH 6
* kmax [ delta_k delta_e ]
*XANES 4.0 0.07 0.5
* r_fms [ l_fms ]
*FMS 2.90160 0
*
*RPATH 0.1
* emin emax resolution
*LDOS -2020 0.1
POTENTIALS
* ipot z [ label l_scmt l_fms stoichiometry ]
0 26Fe -1 -1 0
11H -1 -1 6
25B -1 -1 1
3 15P -1 -1 6
46C -1 -1 46
5 26Fe -1 -1 2
ATOMS
0.0 0.0 0.00 Fe1 0.0
-0.71680-1.08741-0.207971 H42 1.31891
-1.33000 0.40717 0.041901 H41 1.39156
-0.20933-0.03121-1.569771 H40 1.58398
-1.50973-0.47766-1.071962 B1 1.91221
0.07929-0.26849 2.163493 P3 2.18152
0.78129 2.03650 0.109393 P2 2.18397
2.03623-0.76920-0.204403 P1 2.18625
-2.30265 0.13209-1.935941 H42 3.01123
-2.81012-0.92412-0.574141 H40 3.01338
-1.68946-1.36249-2.185811 H41 3.08033
3.15055-0.21476 1.167744 C22 3.36686
0.19242-2.02477 2.690824 C25 3.37301
2.87884-0.31857-1.754624 C13 3.38643
1.52559 0.58481 2.968484 C24 3.38840
2.32803 2.20201 1.140034 C49 3.40121
-0.35734 3.30346 0.817734 C37 3.42188
1.28771 2.89227-1.433624 C43 3.47544
2.68114 0.97735 2.028274 C23 3.50109
-1.29194 0.30124 3.242464 C31 3.50334
2.42741-2.57443-0.173954 C1 3.54263
1.08472 2.33572-2.686974 C48 3.72183
-2.31005 1.13130 2.753524 C36 3.76803
-3.01946-0.95533-2.143915 Fe1 3.82441
-0.91239-2.83347 2.421084 C26 3.83701
1.44841-3.56032
