[Wien] error in clm file?

[Michael Gurnett]

I was running a GMAX of 20 and RKMAX of 3. I can't optimise the RMT values
anymore. I have Li and Ge at 1.9 and H at 1. This gives large differences
between Ge atoms in the bulk but places the H and Ge muffin tins very close
to eachother (small amount of space left, but since I'm moving the atoms
during mini thought it was best so). I've started a new dstart now with
GMAX=16. I hope this will be alright.

Michael

----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, November 25, 2003 9:40 AM
Subject: Re: [Wien] error in clm file?


> >
> >  NUMBER OF PW******
> >        0    0    0 0.203756969812E-01 0.000000000000E+00
> >        0    0   -1-0.293112654029E-03 0.121712062358E-01
> >
> > row 490406 is the number of pw line. Is it possible to edit the problem
so
> > that I can continue without having to restart dstart
>
> The program tries to read a number here and gets just *****
>
> Yes, goto the bottom of the file, get the linenumber, and calculate how
> many "number of PW" you should have.
> The format should be good enough for 999999 PWs. Would this be a larger
> number ???  Is your GMAX that large ?
>
> ? Are you using an old version of the dstart program ?
>
> Anyway, edit this line and put the proper number in place (max is 999999).
> Note: this is a fixed format, so the numbers must be placed exactly at the
> right column. (Exactly replacing the ******)
>   NUMBER OF PW******
>   NUMBER OF PW 98125
>
>
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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/
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>