[Wien] error in clm file?

[Peter Blaha]

> Just read the number of rows under the number of pw rows. This means I have
> 1893793 pw's (wow). Don't think I really need that many do I (50 atom slab
> geometry). How can I reduce this.

after row 490406 there are about 40000 rows which look like the following

       5   11  -15 0.354950516745E-05-0.260742444091E-08

followed by about 170000 rows with the last two columns zero

      16   38  -54 0.000000000000E+00 0.000000000000E+00
-----------------------------------------------

In your previous mail you said  you have 40000+170000 rows ~ 210000

Now you have 1 893 793  PWs ???

Anyway, more than 999999 are not possible.
In addition you must decrease your GMAX.

Do you have any symmetry left ?


                                      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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