[Wien] Fwd: Likely source/s of stupid kgen error
Fecher, Gerhard
fecher at uni-mainz.de
Thu Sep 8 08:13:30 CEST 2016
or should it be
(n(2).ne.n(3)) instead of (n(1).ne.n(3))
in the last (iarb(3)) case ??
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu]
Gesendet: Mittwoch, 7. September 2016 23:33
An: A Mailing list for WIEN2k users
Cc: Tassie Andersen
Betreff: Re: [Wien] Fwd: Likely source/s of stupid kgen error
Thanks.
N.B., is the write statement
write(*,*) 'Lattice symmetry requires equal mesh in y and z direction'
inconsistent -- should be x and z ?
On Wed, Sep 7, 2016 at 3:37 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> There is no problem with kgen.
>
> Your two structures are P and B lattices.
>
> You will never be able to make identical k-meshes for them, as the BZ is
> different and also the size of the unit cell and number of atoms/unit
> cell differ by a factor of 2 (although one specifies the same lattice
> parameters a,b,c).
>
> It is like: bcc Fe and Fe in a simple cubic cell with 2 atoms/cube.
>
> For a comparison of fine details one has either to converge both
> k-meshes, or double the cell (making the B cell --> P), then
> constraining symmetry by labelling some atoms). Then the k-meshes can be
> made identical.
>
> Am 07.09.2016 um 16:11 schrieb Laurence Marks:
>> One of my students noticed an inconsistency in basdiv.f which might be
>> a source of a problem she has (or not), see below. For certain the
>> code and comments appear to be inconsistent:
>>
>> read(*,*) n
>> if((iarb(1).eq.1).and.(n(1).ne.n(2))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in x
>> and y direction'
>> goto 123
>> endif
>> if((iarb(2).eq.1).and.(n(1).ne.n(3))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in x
>> and z direction'
>> goto 123
>> endif
>> if((iarb(3).eq.1).and.(n(1).ne.n(3))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in y
>> and z direction'
>> goto 123
>> endif
>> endif
>>
>> Suggestions?
>>
>>
>> ---------- Forwarded message ----------
>> From: Tassie Andersen <tasskanders at gmail.com>
>> Date: Tue, Sep 6, 2016 at 12:21 PM
>> Subject: Likely source/s of stupid kgen error
>> To: Laurence Marks <l-marks at northwestern.edu>
>>
>>
>> Hello Laurie,
>>
>> I think I may have found the source/s of the kgen error I described. I
>> searched for the exact error message in $WIENROOT/SRC_kgen and found
>> something helpful in basdiv.f . From what I can tell this file takes
>> in some variables, one of which describes whether the unit cell has
>> any equal length dimensions (x ,y , z), this is described in the
>> heading info by 'IARB' .
>>
>> The problem is that later, when it checks the values of IARB (and can
>> generate a subsequent error message) it uses the following routine
>> with cases to check against :
>>
>> if(NMSHP.le.0) then
>> 123 write(*,*) " Specify 3 mesh-divisions (n1,n2,n3):"
>> read(*,*) n
>> if((iarb(1).eq.1).and.(n(1).ne.n(2))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in x
>> and y direction'
>> goto 123
>> endif
>> if((iarb(2).eq.1).and.(n(1).ne.n(3))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in x
>> and z direction'
>> goto 123
>> endif
>> if((iarb(3).eq.1).and.(n(1).ne.n(3))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in y
>> and z direction'
>> goto 123
>> endif
>> endif
>> NMSHP=(N(1)+1)*(N(2)+1)*(N(3)+1)
>> RETURN
>> END
>>
>> Notice that case 'if((iarb(2).eq.1).and.(n(1).ne.n(3))) then' and
>> 'if((iarb(3).eq.1).and.(n(1).ne.n(3))) then' have the same
>> requirements for variable n. This should probably be the following
>> instead (if I'm reading correctly):
>>
>> if(NMSHP.le.0) then
>> 123 write(*,*) " Specify 3 mesh-divisions (n1,n2,n3):"
>> read(*,*) n
>> if((iarb(1).eq.1).and.(n(1).ne.n(2))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in x
>> and y direction'
>> goto 123
>> endif
>> if((iarb(2).eq.1).and.(n(2).ne.n(3))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in x
>> and z direction'
>> goto 123
>> endif
>> if((iarb(3).eq.1).and.(n(1).ne.n(3))) then
>> write(*,*) 'Lattice symmetry requires equal mesh in y
>> and z direction'
>> goto 123
>> endif
>> endif
>> NMSHP=(N(1)+1)*(N(2)+1)*(N(3)+1)
>> RETURN
>> END
>>
>> However, in the intro commented text there's a note saying '2 and 3
>> are reversed?' so I'm not sure is IARB(2)=1 specifies if y = z or if x
>> = z (vice versa with IARB(3) = 1). So either the fix I propose or the
>> corresponding one for the iarb(3) condition needs to be altered.
>> However, this doesn't solve the root of the problem (though it is
>> annoying and keeps you from entering the proper values).
>>
>> The real issue is that my structure, where x=y=/=z should have
>> iarb(1)=1 and iarb(2), iarb(3) =/= 1. Somehow iarb(2) is being set to
>> 1 in this particular case (but not others with a different symmetry
>> group). The only file I can find that sets IARB values is bravai.f (or
>> birken.f or bravai_bla, but these two don't seem to be called ever). I
>> can't figure out where it's messing it up though. It'd be good to
>> print all three IARB values after bravai.f runs to check it but I'm
>> not sure how to do that. Any suggestions are appreciated.
>>
>> So it seems there are at least 2 issues.
>>
>> Regards,
>> Tassie
>>
>>
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
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