[Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

[Peter Blaha]

Same thing as before: Maybe you hit the limit of 25 atoms in case.inqtl.

"I've seen this a few times"  does not help me. Pin down the problem and 
report it specifically (or include the struct file) so that we can 
reproduce it.

Otherwise:

Why do you run in P1 ???

When running in w2web, please always check the STDOUT on the screen to 
see if a command run properly or not. Very often one reports the error 
that the "plot" does not appear, but the actual error is in a couple of 
steps before and has been overlooked or ignored.


Am 15.03.2023 um 02:05 schrieb Tim Williams via Wien:
> 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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