[Ifeffit] lanthanides convergence

Tue Sep 2 11:59:35 CDT 2008

Hi Eugenio,
You can use the lanczos algorithm for the matrix inverse. This is specified by setting the fourth option to the FMS card to 2.

FMS 5.0 0 2

Also, make sure that the number of energy points is not set too large, that is check the parameter nex in the code. Set it to 150 or so. I have a feeling that it is set to 400. These two things should reduce the time by a factor of 4 at least.
Cheers,
Josh Kas
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>   1. Re: lanthanides convergence (Eugenio Otal)
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> Message: 1
> Date: Mon, 1 Sep 2008 23:58:55 -0300
> From: "Eugenio Otal" <eugenioh at gmail.com>
> Subject: Re: [Ifeffit] lanthanides convergence
> To: ifeffit at millenia.cars.aps.anl.gov
> Message-ID:
> 	<da22ad30809011958g484a5cfr750341645402fb74 at mail.gmail.com>
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>
> Bruce,
>
> thanks for your answer, it is a great problem to increase the number of
> atoms, huge CPU time is needed to finish a calculation.
>
> Here I pasted the header and the first lines of the atom list and attached
> the whole file, if somebody could help me to reduce the calculation time I
> will be grateful.
>
> Thanks in advance, euG
>
> * This feff8 input file was generated by Artemis 0.8.011
> * Atoms written by and copyright (c) Bruce Ravel, 1998-2001
>
> TITLE name: ZnO:Er 1 at no distortion d= 4.136
> TITLE formula: ZnO
> TITLE sites: Zn1,O1
> TITLE refer1: wyckoff, vol 1, ch III, p 111
> TITLE refer2:
> TITLE schoen:
> TITLE notes1:
>
> * Er L3 edge energy = 8358.0 eV
> EDGE L3
> S02 1.0
>
> * pot xsph fms paths genfmt ff2chi
> CONTROL 1 1 1 1 1 1
> PRINT 3 0 0 0 0 0
>
>  *** ixc=0 means to use Hedin-Lundqvist
> * ixc [ Vr Vi ]
> EXCHANGE 0
>
>  *** Radius of small cluster for
>  *** self-consistency calculation
>  *** A sphere including 2 shells is
>  *** a good choice
>  *** l_scf = 0 for a solid, 1 for a molecule
> * r_scf [ l_scf n_scf ca ]
> SCF 4.0
>
>  *** Upper limit of XANES calculation.
>  *** This *must* be uncommented to
>  *** make Feff calculate full multiple
>  *** scattering rather than a path expansion
> * kmax [ delta_k delta_e ]
> XANES 4.0
>
>  *** Radius of cluster for Full Multiple
>  *** Scattering calculation
>  *** l_fms = 0 for a solid, 1 for a molecule
> * r_fms l_fms
> FMS 5.00 0
>
>  *** Energy grid over which to calculate
>  *** DOS functions
> * emin emax eimag
> LDOS -30 20 0.1
>
>  *** for EXAFS: RMAX 12.0 and uncomment
>  *** the EXAFS card
> RPATH 0.1
> *EXAFS 20
>
> POTENTIALS
> * ipot Z element l_scmt l_fms stoichiometry
>  0 68 Er 3 3 0.001
>  1 30 Zn 2 2 2
>  2 8 O 1 1 2
>  3 68 Er 3 3 2
>
> ATOMS * this list contains 902 atoms
> * x y z ipot tag distance
>  0.00000 0.00000 0.00000 0 Er 0.00000 0
>  -0.93804 -1.62473 -0.49466 1 Zn1 1.94019 1
>  1.87611 0.00002 -0.49466 1 Zn1 1.94023 2
>  -0.93804 1.62477 -0.49466 1 Zn1 1.94023 3
>  -0.93804 -1.62473 1.30173 2 O1 2.28346 4
>  0.93804 1.62473 -1.30173 2 O1 2.28346 5
>  1.87611 0.00002 1.30173 2 O1 2.28348 6
>  -0.93804 1.62477 1.30173 2 O1 2.28348 7
>  -1.87611 -0.00002 -1.30173 2 O1 2.28348 8
>  0.93804 -1.62477 -1.30173 2 O1 2.28348 9
>  0.93804 1.62473 2.10879 1 Zn1 2.82253 12
>  -1.87611 -0.00002 2.10879 1 Zn1 2.82255 13
>  0.93804 -1.62477 2.10879 1 Zn1 2.82255 14
>  0.93804 1.62473 -3.09811 1 Zn1 3.62187 21
>  -1.87611 -0.00002 -3.09811 1 Zn1 3.62189 22
>  0.93804 -1.62477 -3.09811 1 Zn1 3.62189 23
>  -3.75219 0.00002 -0.49466 1 Zn1 3.78466 24
>  1.87611 -3.24948 -0.49466 1 Zn1 3.78465 25
>  1.87611 3.24952 -0.49466 1 Zn1 3.78469 26
>  -3.75219 0.00002 1.30173 2 O1 3.97158 27
>  1.87611 -3.24948 1.30173 2 O1 3.97158 28
>  -1.87611 3.24948 -1.30173 2 O1 3.97158 29
>  3.75219 -0.00002 -1.30173 2 O1 3.97158 30
>  1.87611 3.24952 1.30173 2 O1 3.97161 31
>  -1.87611 -3.24952 -1.30173 2 O1 3.97161 32
>  2.81415 1.62475 2.60345 3 Er 4.16380 33
>  -1.87611 3.24948 2.10879 1 Zn1 4.30417 45
>  3.75219 -0.00002 2.10879 1 Zn1 4.30418 46
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