Dear
I have some problem with a very easy simulation. Everytime I try to introduce
a potential with more elements, for instance
POTENTIALS
0 26 Fe
1 26 Fe
2 29 Cu
the program stops the simulation with a message that I do not understand and
that is attached to this mail. This 'weird' behavior does not happen with a
monoatomic potential like
POTENTIALS
0 26 Fe
1 26 Fe
and in this second case everything works perfectly.
I would be very glad if you will have any suggestion.
Thank you in advance
Sebastiano Cammelli
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:
[EMAIL PROTECTED] 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 $FeffPath/ffmod6
[EMAIL PROTECTED] 2]$
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