[Wien] 'SECLR4' - POTRF failed

[Moon, Chang-Youn]

It was 7 before (and it was dropped to 5.36 automatically by program
when it ran because of not enough NMATMAX), and I set it to 5 for the
trial described below.  

 

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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 11:29 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] 'SECLR4' - POTRF failed

 

What R-MT*K-MAX value are you using. Seems strange (atleast in my
experiance) that Rmt values larger than 2 would require NMATMAX of 20000
for 64 atoms. 

 

Michael 

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

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

	To: A Mailing list for WIEN2k users
<mailto:wien at zeus.theochem.tuwien.ac.at>  

	Sent: Thursday, September 15, 2005 7:08 PM

	Subject: RE: [Wien] 'SECLR4' - POTRF failed

	 

	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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