[Wien] Mixer error

[Ashley Harvey]

Dear Wien2k users,

I have had this problem occur at least twice now, and I have not a  
clue about what is happening.
I am trying to make a basic calculation for perovskite GdCoO3 in  
orthorhombic space group #62 Pnma.
Everything was fine with the initialization and the case.inm files  
were (default):

MSEC1	0.0	YES	(BROYD/PRATT, extra charge (+1 for additional e), norm)
0.40				mixing FACTOR for BROYD/PRATT  scheme
1.00	1.00		PW and CLM-scaling factors
9999	8			idum, HISTORY

The mixer.error file says only "Error in MIXER".  The other .error  
files are empty.
The first time this occurred, I had selected charge convergence to  
0.0001 e.  I changed this to 0.0005 e and re-ran the SCF successfully.
However, this most recent occurrence was first set to converge to  
0.0005 e.
Both cases stopped in the mixer of the 19th iteration (17 hours after  
start of SCF) with the message (w2web dayfile):
error: command    /usr/local/wien2k/mixer    mixer.def failed
The calculation has ca. 8900 PWs and ca. 35000 CLMs.  When the error  
first occurred and I re-ran the SCF, it converged in less than 30  
iterations.

Can anyone recommend to me what is happening?  Is it perhaps related  
to a previous discussion about mixer:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/ 
009924.html

Thanks for the help,
Ashley

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Ashley Harvey, Ph.D.
ETH Zürich
Nonmetallic Inorganic Materials
phone: ++41 44 632 36 34
fax: ++41 44 632 11 32
email: ashley.harvey at mat.ethz.ch
Wolfgang-Pauli-Str. 10, HCI G 531
8093 Zürich
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071121/55d63e52/attachment.html