[Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

[Tim Williams]

Thank you for your advice Peter, my error was incorrectly edited machines file. When corrected the calculation converged.

I have another (actually, recurring) problem running TELNES (using the W2Web interface). I often have no ELNES output (zeros) despite converged SCF. All error files empty. My case.innes is same as I use for all TELNES (including successful results).

The structure is simply TiO2 anatase with a 3x3x2 supercell, no symmetry (P1), in this case no core-hole added yet. I used TEMP 0.002 instead of TETRA, SINGLE mode SCF, and the DOS calculation works fine (plotting DOS). Only TELNES seems to be null.

I’ve seen this null ELNES output quite a few times (not only SINGLE mode SCF / supercells) but can’t pin down what it the cause (or causes). Clearly something in the SCF starting parameters? In initlpw I didn’t accept the new case.struct as the symmetry had been changed so it’s P1 non-centrosymmetric. Where is my ELNES?

Ideas please!!

Best,

Tim.
---  
Dr. Tim Williams                  

Monash Centre for Electron Microscopy (MCEM)
Monash University 
Clayton VIC 3800
Australia

case.struct (in part):

anatase 332
P   LATTICE,NONEQUIV.ATOMS:216 1_P1
MODE OF CALC=RELA unit=bohr
 21.454061 21.454061 35.959599 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ti1        NPT=  781  R0=0.00005000 RMT=    1.9100   Z: 22.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
… etc etc.

ATOM-216: X=0.66666700 Y=0.66666700 Z=0.89595000
          MULT= 1          ISPLIT= 8
O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   1      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1

case.innes:

mcem-admin at MU0019202:~/wien2k/Data/anatase332$ cat anatase332.innes
Ti1 no core hole                                            
1
2 1
450.00
200
0.0000 15.0000 0.0500
5.00 1.87
5 2
0.50
DETECTOR POSITION
0.000 0.000
MODUS
energy
SELECTION RULE
n
LSELECTION RULE
d
INITIALIZATION
y y
y y
RELATIVISTIC
1 
QGRID
U
END

case.elnes (part):

### The averaged spectrum.
## Parameters of the calculation :
# Atom   1,  1edge   n= 2 l= 1
# Edge onset  450.0 eV;  split   5.77 eV
# Beam energy         200. keV
# Detector position ThetaX   0.00 ThetaY   0.00  mrad
# Selection rules n  d
# Collection semiangle   5.00 Convergence semiangle   1.87  mrad
# NR   5 NT   2

 ##  Energy, spectrum, partial spectrum 1, partial spectrum 2.
  -0.05000   0.00000E+00   0.00000E+00   0.00000E+00
   0.00000   0.00000E+00   0.00000E+00   0.00000E+00
   0.05000   0.00000E+00   0.00000E+00   0.00000E+00
… etc
   1.75000   0.00000E+00   0.00000E+00   0.00000E+00
   1.80000   0.00000E+00   0.00000E+00   0.00000E+00
   1.85000   0.00000E+00   0.00000E+00   0.00000E+00



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