[Wien] 'SECLR4' - POTRF failed

[Moon, Chang-Youn]

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. 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Michael
Gurnett
Sent: Thursday, September 15, 2005 10:34 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] 'SECLR4' - POTRF failed

 

I have found that errors like these can be caused by Rmts that differ
too much. What Rmt values are you using

 

Michael

	----- Original Message ----- 

	From: Moon, Chang-Youn <mailto:Chang_Youn_Moon at nrel.gov>  

	To: wien at zeus.theochem.tuwien.ac.at 

	Sent: Thursday, September 15, 2005 6:04 PM

	Subject: [Wien] 'SECLR4' - POTRF failed

	 

	Dear Wien2k users,

	 

	I'm trying to perform defect calculations using wien2k (version
3, released on Jan 18, 2003). My systems are III-V compound
semiconductors containing a Fe atom as a defect, 64-atom cubic
supercell. I had no problems with GaAs, GaP, and AlAs, but for InP,  I
met an error during running lapw1, as following:

	 

	Cholesky INFO = 4053

	'SECLR4' - POTRF (Scalapack/LAPACK) failed.

	 

	in uplapw1_1.error file.

	 

	I run the spin-polarized calculation k-point parallel with 4 k
points, and this error occur only with the gamma point, and for other
k-points there's no problem. So I guess the error is for executable
lapw1 (for real matrices), but I can't figure out exactly what I'm doing
wrong. After I referred to some websites about the potrf  subroutine in
LAPACK library, I  understand this error is related to not positive
definite matrix element (for above case, 4053rd matrix element). The
actual number of Cholesky INFO in the error file depends on muffin-tin
radius of constituent atoms, the separation energy for semi-core and
valence states, etc. Moreover, after I realized that I had used too
small NMATMAX value in param.inc file for lapw1 (my RKMAX had been
reduced to smaller values than the one I originally set to), I increased
NMATMAX value to 10000 and compiled again, then now lapw1 runs longer
than before, but eventually the same error occurs with larger Cholesky
INFO value than before. 

	 

	What should I do? Shall I just increase NMATMAX further?  Or is
64 atom calculation too big for wien2k?

	 

	Thanks,

	 

	Chang-Youn Moon

	National Renewable Energy Laboratory

	 

	
  _____  


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