[Wien] 'SECLR4' - POTRF failed

[Moon, Chang-Youn]

Here goes the struct file(attatched). Could anyone figure out the
problem?

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Michael
Gurnett
Sent: Friday, September 16, 2005 2:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] 'SECLR4' - POTRF failed

why don't you send the struct file to see if someone can see the problem

Michael
----- Original Message ----- 
From: "Moon, Chang-Youn" <Chang_Youn_Moon at nrel.gov>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, September 16, 2005 10:19 PM
Subject: RE: [Wien] 'SECLR4' - POTRF failed


Yeah, the user's guide also says this could happen with something wrong
of struct file, I'm still not sure if it is the case though, but
eventually I guess I should go back to basic when something looks very
strange and complicated. Thanks a lot for your advices. I'll try, and
let you know when I solve the problem. 

Sincerely,

Chang-Youn 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter
Blaha
Sent: Friday, September 16, 2005 3:10 AM
To: A Mailing list for WIEN2k users
Subject: RE: [Wien] 'SECLR4' - POTRF failed

I'd expect something is wrong in your struct file.

Maybe you have 2 atoms at the same position or 
you entered the lattice parameters in wrong units (Ang vs. bohr) so that
you 
have a very expanded lattice or
one of your RMT values is extremely small (misstyped ?).

Bulk InP supercells with 64 atoms and RKmax=7 should need matrixsizes of
about 5000.

The error comes most likely from approximate linear dependency of the
basis,
but one has to figure out why this happened.

> Well, I found similar prescription like yours on Wien2k user's guide,
> but I'm not sure if this is the case for my situation. My last Rmt's I
> tried are 2.5 a.u. for In, 2.2 for P, and a value in between for Fe.
> Actually I also tried 2.3 for In and 2.1 or 2.2 for P, but the problem
> seemed to persist....
> 
>  
> 
> In the meanwhile, after I increased NMATMAX to 20000, finally lapw1
ran
> properly without errors for spin up, but again, the similar error
> occurred for spin down in this time. So I wonder if I should adhere to
> increasing NMATMAX, or there is another way, more relevant, to solve
the
> problem, like adjusting Rmt's, etc. 

                                      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

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-------------- next part --------------
A non-text attachment was scrubbed...
Name: InP64_Fe.struct
Type: application/octet-stream
Size: 7636 bytes
Desc: InP64_Fe.struct
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050917/cfafbdaf/InP64_Fe-0001.obj