[Wien] Wien Digest, Vol 39, Issue 3

[Gerhard Fecher]

The first point is interesting as I faced that problem recently, too.
The problem was solved after I cleaned the complete directory (I deleted all files by hand, clean_lapw did not help).
As it appeared only once, I thought that this is just a follow-up error caused by some accidential mistake I made in one of the input files.

2, 3) Did you do a calculation of the band structure before running dos or optic ?
In that case you need to do a single cycle scf-calculation to have the correct vectorfiles back again (see manual).


Ciao
Gerhard
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von azar hadidi [k_hadidi3x at yahoo.com]
Gesendet: Donnerstag, 21. August 2008 08:55
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Wien Digest, Vol 39, Issue 3

Dear Users
I do optic calc. for MgB2, and faced to many errors and problems.
1) when I do initial calc. I enter 2000 k-points, but there is 1 k-point in klist-file. this problems sometimes is appeared, and when I do again, it vanished.

2) when DOS calculation, in x-tetra below massage is appeared:
input/output Error 153: input file ended
In precedure: main program
At line: 113
statement: luist.Directed read
unit:5
connected to: MgB2-int
Form: formatted
Access :sequential
Records Read:29
Records written: e
error: command / root / wien2k / tetra  tetra.def     failed

 there isnt such a file

3) when I do optic calc. (x-lapw-fermi)
this error is appeared:
'fermi' -number of k-points inconsistent when reading kgen
'fermi' -check IN1 and kgen files!

when scf-run, the number of cycle is much less in comparison formerly.I guess for this reason, these errors is appeared.
Please guide me.
Hadidi