[Wien] 'SECLR4' - POTRF failed

Thu Sep 15 20:10:40 CEST 2005

It's a pity your not running aleter version of the Wien code. It would be interesting to see if the set Rmt function in struct gen would fix this problem. Just seems to me that the must be a lot of plane waves involved to require such a large NMATMAX.

Michael
  ----- Original Message ----- 
  From: Moon, Chang-Youn 
  To: A Mailing list for WIEN2k users 
  Sent: Thursday, September 15, 2005 7:50 PM
  Subject: RE: [Wien] 'SECLR4' - POTRF failed

  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 

    To: A Mailing list for WIEN2k users 

    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. 

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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 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 

      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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