[Wien] problem with run phonon for 222 cell

[Peter Blaha]

I have some problems with your analysis:

> Hello Wien users,
> I constructed a 222 supercell of SiC (cubic) in phonon, transferred it to Wien and ran init_phonon_lapw. This was okay. But when I tried the next step, run_phonon (after modifying the script for 4 cases) the calculations stop after lapw0. The error file reads 
> 'ROTDEF' - no symmetry operation found.
>  'ROTDEF' -    1   1 
> This happens in all 4 cases. 
> I have successfully done this on SiC 111 supercell using the same inputs which I list here below :
> 1) Optimised cell dimensions from Wien  as input for  PHONON and .d45 file read into Wien
> 2) RMT : 1.9
> 3) nn : 2.1
> 4) SiC 222 had 64 atoms but due to multiplicity it is reduced to 24. I get warnings for "mult not equal" "ityp not equal" and check outputnn file"
> 5)  The cell structure changes from the input FCC to P-type after  nn is run. 

nn does NOT change the lattice type !!! ???

> 6) In the option 'Do you want to use the new case_x.struct.nn file I gave "n".
> 7) I get further warnings "structure file is not consistent with the spacegroup found".
> 8) In spite of these dstart seems to run okay for all 4 cases.
> Only when I start run_phonon the problem starts and the calculations do not proceed beyond lapw0.

I do not believe that dstart runs, but lapw0 stops ! (unless you use a 
very old WIEN version)

I'd expect that you do something wrong during init_lapw.

(if you wish, you may send case_1.struct and case.d45 to my private 
email)



                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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