[Wien] 'SECLR4' - POTRF failed

[Michael Gurnett]

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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