[Wien] Never converging

[Peter Blaha]

Are you sure your structure is correct?.

Your sphere sizes are unphysically small, so I expect the structure 
description is wrong (were these RMTs taken automatically by setrmt ?).

You have a R lattice and WIEN2k uses a peculiar structure description 
for that: You need the hexagonal lattice parameters, but the positions 
must be in rhombohedral coordinates. Check the spacegroup settings.

jadhikari at clarku.edu schrieb:
> Hello,
> 
> We are trying to do the EFG calculation on LiNbO3 with 1000 kpoints,
> RK=7.00, GGA.
> 
> We could never move to the lapw2cpara step, as it is stuck in lapw1cpara.
> Below are the input files-
> _____________________________________________________

> Lithium Niobate
> R   LATTICE,NONEQUIV.ATOMS:  3161_R3c
> MODE OF CALC=RELA unit=ang
>   9.728862  9.728862 26.197473 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 2          ISPLIT= 4
>       -1: X=0.50000000 Y=0.50000000 Z=0.50000000
> Nb         NPT=  781  R0=0.00010000 RMT=    1.5400   Z: 41.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.28290000
>           MULT= 6          ISPLIT= 8
>       -2: X=0.00000000 Y=0.28290000 Z=0.00000000
>       -2: X=0.50000000 Y=0.78290000 Z=0.50000000
>       -2: X=0.28290000 Y=0.00000000 Z=0.00000000
>       -2: X=0.78290000 Y=0.50000000 Z=0.50000000
>       -2: X=0.50000000 Y=0.50000000 Z=0.78290000
> Li         NPT=  781  R0=0.00010000 RMT=    1.3700   Z:  3.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.29540001 Y=0.34460000 Z=0.56470000
>           MULT= 6          ISPLIT= 8
>       -3: X=0.34460000 Y=0.56470000 Z=0.29540001
>       -3: X=0.79540001 Y=0.06470000 Z=0.84460000
>       -3: X=0.56470000 Y=0.29540001 Z=0.34460000
>       -3: X=0.06470000 Y=0.84460000 Z=0.79540001
>       -3: X=0.84460000 Y=0.79540001 Z=0.06470000
> O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    6      NUMBER OF SYMMETRY OPERATIONS
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>        1
>  0 0 1 0.00000000
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>        2
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        3
>  0 0 1 0.50000000
>  0 1 0 0.50000000
>  1 0 0 0.50000000
>        4
>  0 1 0 0.50000000
>  1 0 0 0.50000000
>  0 0 1 0.50000000
>        5
>  1 0 0 0.50000000
>  0 0 1 0.50000000
>  0 1 0 0.50000000
>        6
> We would be very grateful for your suggestions.
> Thanking you.
> 
> Sincerely.
> Subin Adhikari
> Clark University
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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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