[Ifeffit] problem with feff.inp
Sebastiano Cammelli
cammelli at llc5.psi.ch
Thu Feb 21 02:46:59 CST 2008
Dear
I have some problem with some very easy simulations with FEFF. Everytime I
introduce a second element in the matrix in this way
POTENTIALS
0 26 Fe
1 26 Fe
2 29 Cu
the simulation does not work and it stops with a message that you can read in
the attached document. But the program works perfectly with the monoatomic
potential
POTENTIALS
0 26 Fe
1 26 Fe
I do not understand what there is written in the feff-message, so I will
appreciate any suggestion.
Thank you in advance for your precious help.
Sebastiano Cammelli
-------------- next part --------------
feff.inp1: this works well
TITLE Fe
CONTROL 1 1 1 1 1 1
PRINT 0 0 0 0 0 0
LDOS -30 20 0.2
EDGE K
S02 1.0
SCF 4 0 30 0.2 1
XANES 4 0.07 0.0
FMS 6 0
POTENTIALS
0 26 Fe
1 26 Fe
ATOMS
0.00000 0.00000 0.00000 0 Fe 0.00000
1.43325 1.43325 1.43325 1 Fe_1 2.48246
-1.43325 1.43325 1.43325 1 Fe_1 2.48246
1.43325 -1.43325 1.43325 1 Fe_1 2.48246
-1.43325 -1.43325 1.43325 1 Fe_1 2.48246
1.43325 1.43325 -1.43325 1 Fe_1 2.48246
-1.43325 1.43325 -1.43325 1 Fe_1 2.48246
1.43325 -1.43325 -1.43325 1 Fe_1 2.48246
-1.43325 -1.43325 -1.43325 1 Fe_1 2.48246
*...
END
feff.inp2: this does not work, the only difference is the atom of Cu in first shell.
TITLE Fe
CONTROL 1 1 1 1 1 1
PRINT 0 0 0 0 0 0
LDOS -30 20 0.2
EDGE K
S02 1.0
SCF 4 0 30 0.2 1
XANES 4 0.07 0.0
FMS 6 0
POTENTIALS
0 26 Fe
1 26 Fe
2 29 Cu
ATOMS
0.00000 0.00000 0.00000 0 Fe 0.00000
1.43325 1.43325 1.43325 1 Fe_1 2.48246
-1.43325 1.43325 1.43325 1 Fe_1 2.48246
1.43325 -1.43325 1.43325 1 Fe_1 2.48246
-1.43325 -1.43325 1.43325 2 Cu_1 2.48246
1.43325 1.43325 -1.43325 1 Fe_1 2.48246
-1.43325 1.43325 -1.43325 1 Fe_1 2.48246
1.43325 -1.43325 -1.43325 1 Fe_1 2.48246
-1.43325 -1.43325 -1.43325 1 Fe_1 2.48246
*....
END
in this second case the message is:
[cammelli at llc5 2]$ ./feff
Feff 8.40
XANES:
Fe in Fe 7
Calculating potentials ...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
muffin tin radii and interstitial parameters
iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph)
0 1.40339E+00 1.35427E+00 1.09245E+00
1 1.41347E+00 1.36196E+00 1.09680E+00
2 1.27400E+00 1.24500E+00 1.05748E+00
Core-valence separation
mu_old= -11.483
SCF ITERATION NUMBER 1 OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
point # 1 energy = -40.000
Doing FMS for a cluster of 15 atoms around iph = 0
0 FMS matrix (LUD) at point 1, number of state kets = 135
Doing FMS for a cluster of 15 atoms around iph = 1
0 FMS matrix (LUD) at point 1, number of state kets = 135
Doing FMS for a cluster of 15 atoms around iph = 2
0 FMS matrix (LUD) at point 1, number of state kets = 135
point # 20 energy = -28.815
point # 40 energy = -16.459
point # 60 energy = -15.827
Electronic configuration
iph il N_el
0 0 0.669
0 1 0.939
0 2 8.180
0 3 0.000
1 0 0.670
1 1 0.946
1 2 6.522
1 3 0.000
2 0 0.430
2 1 0.522
2 2 0.557
Found bad counts.
Occupation number in getorb is 10.000
Will repeat this iteration
2 3 0.000
./feff: line 4: 12214 Segmentation fault $FeffPath/ffmod1
Calculating LDOS ...
open: No such file or directory
apparent state: unit 3 named pot.bin
lately writing sequential formatted external IO
./feff: line 5: 12217 Aborted $FeffPath/ldos
Calculating cross-section and phases...
open: No such file or directory
apparent state: unit 3 named pot.bin
lately writing sequential formatted external IO
./feff: line 7: 12218 Aborted $FeffPath/ffmod2
Error opening file, phase.bin in module rdxsph
Fatal error
CHOPEN
STOP statement executed
Preparing plane wave scattering amplitudes...
Error opening file, phase.bin in module rdxsph
Fatal error
CHOPEN
STOP statement executed
Calculating EXAFS parameters...
Error opening file, phase.bin in module rdxsph
Fatal error
CHOPEN
STOP statement executed
Calculating chi...
fmt: end of file
apparent state: unit 8 named fort.8
last format: (A)
lately reading sequential formatted external IO
./feff: line 11: 12222 Aborted $FeffPath/ffmod6
[cammelli at llc5 2]$
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