[Wien] the error information of lapw1

[Laurence Marks]

Read my email below again, primarily the part which starts "If it is
not this, which it sometimes can be, you have more work to do." and do
it -- I won't do it for you.

On 9/14/07, Laurence Marks <L-marks at northwestern.edu> wrote:
> This may be simple, or it may be rather tricky.
>
> First, what is going on. The Cholesky operation is factorizing the
> Hamiltonian and what error means is that your Hamiltonian is not
> positive definite. "Cholesky INFO = 5988" means is that the 5988 row
> is linearly dependent on some other rows, i.e. you could represent it
> as a linear sum of some of the other terms.
>
> Often this is caused by an error in your input. Do you have duplicate
> atoms? Do you have duplicate terms in case.in1, e.g. 3 or more
> linearization terms with the same L? Did you run through the
> initialization doing all the steps and paying attention to any
> errors/warnings?
>
> If it is not this, which it sometimes can be, you have more work to do.
>
> First, you should try and identify what term it is. If you look in
> case.output1_X (for the particular process/k-point of interest) you
> will find the total number of plane waves and the number of
> APW/LAPW/LO terms. The Hamiltonian has first the plane waves then the
> orbital terms for each atom (not just the unique atoms). Almost
> certainly it is one of the APW/LAPW/LO terms. Count forward taking
> care to account for the multiplicity (1 for L=0, 3 for L=1 etc) and
> determine which term is causing the problem. Then, look to see if you
> have a legitimate value for the linearization energy. Check in the
> relevant case.output1_X for something odd for the specific term, e.g.
> U(R)~0, two LO coefficients with C~0 for both, e.g.
>
> LO COEFFICIENT: l,A,B,C   0          0.99965     0.08441     0.00000
> LO COEFFICIENT: l,A,B,C   0          1.08884     0.00000    -0.00001
>
> This later case is trapped in 07.3 but not in 7.2 -- the cure is a) below.
>
> If you don't see anything obvious:
> a) Change, by hand, the linearization energy of the specific term,
> shifting it up or dn by 0.05 or use -in1new (if :DIS is small enough).
> b) Change a little RKMAX (e.g. 7 to 7.1) or your RMT's.
> c) Change your k-mesh a little, i.e. slightly more/less values.
>
> These are work arounds for "something" which sometimes causes the
> Hamiltonian to be not fully positive definite which (as far as I know)
> is not currently fully understood.
>
> On 9/13/07, hui li <huilicn at yahoo.com> wrote:
> > Dear Sir:
> >    I used WIEN2k_07.2 on a PC (AMD 64 Athlon CPU) with
> > Redhat Fedora 6.0 operation system.In this PC, there
> > had 2GB SDRAm and 4GB swap.The operation system only
> > had Fortran77 (f77) compiler. So, I used exectuable
> > code directly. My research is to do SCF calculation
> > and accquire charge density. But during the
> > calculation, the program stopped in the step of lapw1
> > with the information as follows:
> >      Cholesky INFO =         5988
> >      'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> > My model just need less then 1.8G memory, and the swap
> > (4GB) was free during the calculation. Thank you very
> > much.
> >                     Best wishes
> >                                      Dr. Hui Li
> >                      Beijing University of Technology
> >
> >
> >       ___________________________________________________________
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>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> EMM2007 http://ns.crys.ras.ru/EMMM07/
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED