[Pw_forum] converged to wrong magnetic state of hcp cobalt in Opteron

[Axel Kohlmeyer]

On Thu, 13 Apr 2006 wlyim at puccini.che.pitt.edu wrote:

WL> Dear all,

dear william,

please check the mailing list archives. the PGI compilers version 5.x
are _known_ to miscompile several parts of quantum espresso (and not
only that code, i know of several other DFT codes as well).
the same is true for quite few SGI compilers...
if you can, please try with the intel (EM64t) compilers on opteron
to check, whether it is still going to the wrong state. it additionally
may depend on the kind of BLAS/LAPACK library you are using. there are 
a few bugs in several of them as well.

best regards,
  axel.

WL> 
WL> I did a test on crystalline hcp cobalt by pwscf.2.1.4, both on Opteron
WL> (pgf90 5.2-4, lam 7.1.1) and Origin. I found that the calculation 
WL> converged to a wrong magnetic state in Opteron, while the calculation in 
WL> Origin was okay.

[...]

WL> I used the PBE uspp as provided in pwscf website. On the other hand, I 
WL> have also tried the calculations on platinum, which is a closed-shell 
WL> system, and I got essentially the same results from Opteron and Origin.
WL> 
WL> Does anyone experience a similar thing? I will be appreciated if someone 
WL> can give a help hand.
WL> 
WL> Many thanks in advance!
WL> 
WL> I am also attaching the input file at the bottom of this meesage.
WL> 
WL> regards,
WL> William
WL> 

[...]

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.