[Ifeffit] problem with feeff.inp

[Sebastiano Cammelli]

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 
-------------- 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                 $FeffPath/ffmod6
[cammelli at llc5 2]$