[Wien] Still problem with CLMSUM
Michael Gurnett
michael.gurnett at kau.se
Sun Mar 12 10:04:47 CET 2006
Hello Peter
As you can see below, columns 4 and 5 in clmval are all zero (just showing
the top rows).
-0.703024478028E-05-0.769583699358E-05-0.841719452930E-05-0.919902344020E-05
-0.100464561375E-04
MIXED TOTAL CHARGE DENSITY IN INTERSTITIAL NEW TOTAL CHARGE DENSITY
1616829 NUMBER OF PW
0 0 0 0.000000000000E+00 0.000000000000E+00
0 0 -1 0.000000000000E+00 0.000000000000E+00
0 0 1 0.000000000000E+00 0.000000000000E+00
0 0 -2 0.000000000000E+00 0.000000000000E+00
0 0 2 0.000000000000E+00 0.000000000000E+00
0 0 -3 0.000000000000E+00 0.000000000000E+00
0 0 3 0.000000000000E+00 0.000000000000E+00
0 0 -4 0.000000000000E+00 0.000000000000E+00
The following lines come from case.clmsum
-0.760111593848E-05-0.822130581449E-05-0.890079428419E-05-0.964525472802E-05
-0.104608497075E-04
MIXED TOTAL CHARGE DENSITY IN INTERSTITIAL NEW TOTAL CHARGE DENSITY
1616829 NUMBER OF PW
0 0 0 0.239159939870E-01 0.000000000000E+00
0 0 -1-0.488967304225E-02-0.109953290459E-01
0 0 1-0.488967304225E-02 0.109953290459E-01
0 0 -2 0.234103639064E-02-0.280872749054E-02
0 0 2 0.234103639064E-02 0.280872749054E-02
The number of lines before and after PW are consistant
Hope this might give you some clue as to what is happening
Michael
-----Original Message-----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Sun, 12 Mar 2006 04:15:31 +0100 (CET)
Subject: Re: [Wien] Still problem with CLMSUM
> I'm presently abroad, so response will be slow. Anyway, we need more
> info.
> From the previous emails I understand that dstart and lapw0 worked
> fine,
> but the clmsum file created by mixer has problems.
> Please check case.clmval, does it look ok or does it already have the
> NaNs
> in. Is the number of blank lines before(after) "number of PW" the same
> as
> in clmsum ?
>
> Depending on that, the error is either in mixer or lapw2
>
> PS: of course the NaN in the scf file re an issue. Just need to know
> were
> they come from.
>
> > After dstart case.clmsum seem completely correct
> > After the 1st cycle has completed case.clmsum_old is fine
> >
> > I checked the case.scfm file and found the following
> >
> > :DIS : CHARGE DISTANCE 0.3733027
> > :REDuction and QMX before broyd: 1.1383 1.3646 0.0349
> > :PLANE: INTERSTITAL DISTANCE NaN
> > :Pratt iteration over-ride, DMIX 3.488558598726488E-002
> > BROYD MIXING SCHEME WITH 0.035
> >
> > CHARGES OF MIXED CHARGE DENSITY
> > :CTO : TOTAL INTERSTITIAL CHARGE= NaN
> >
> > :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1452.00000 NaN NaN
> >
> > Not sure if this is an issue.
> >
> > The strange thing is that these calculations work fine for GMax 16
> but
> > gives this problem with GMax 20. As the structure contains H, I need
> to
> > increase GMax.
> >
> > all case.error files are empty with the exception of lapw0.error
> which
> > has the usual helpful information of "Error in LAPW0".
> >
> > I've been looking through the other files, but I haven't seen
> anything
> > that stands out as being wrong.
> >
> > If someone wants to try the struct file I'll gladly post it
> >
> > Michael
> >
> >
> >
> >
> > On Sat, 2006-03-11 at 11:58 -0600, L. D. Marks wrote:
> > > 1) Check all the case.error files
> > > 2) Read (in detail) the case.scf file to see what went on,
> particularly in
> > > the last part from case.scfm
> > > 3) Run, by hand, the seperate steps to find out where things are
> going
> > > wrong.
> > >
> > > Some combination of this and your brain (the best computer) should
> lead
> > > you in the right direction.
> > >
> > > On Sat, 11 Mar 2006, Michael Gurnett wrote:
> > >
> > > > This occured on the start of the 2nd scf in a clean start. Many
> good
> > > > ideas, but none of the 4 points are valid in this case. I've
> started in
> > > > a new folder now so that I can be sure that no remnants from
> previous
> > > > run can be causing this (even though clean_lapw was used before
> > > > starting)
> > > >
> > > > Michael
> > > >
> > > > On Sat, 2006-03-11 at 11:40 -0600, L. D. Marks wrote:
> > > >> It's not in lapw0. Many possible sources:
> > > >> 1) Is :ITE increasing in your case.scf?
> > > >> 2) Did the iteration diverge (PW too large) and/or show large
> angles in
> > > >> mixer?
> > > >> 3) If you were using -in1new, have the values in case.in1 gone
> bad; can be
> > > >> associated with 2), or using -in1new too soon. Does not look
> like you
> > > >> were, but you might have had values in case.in1.
> > > >> 4) Did the minimization just move some large distances, e.g. 0.3
> a.u? If
> > > >> it did, the discontinuities introduced at the RMT may have been
> too much
> > > >> for your values in case.inm; -renorm helps, or just reduce the
> initial
> > > >> trust radius in case.inM with PORT.
> > > >>
> > > >> These are just a few. I think you have to track down yourself
> where things
> > > >> went wrong; it is almost certainly "user error".
> > > >>
> > > >> On Sat, 11 Mar 2006, Michael Gurnett wrote:
> > > >>
> > > >>> I'm recompiling as I type this. It still seems to be a problem
> with the
> > > >>> clmsum file much like before with the following problem
> > > >>>
> > > >>> MIXED TOTAL CHARGE DENSITY IN INTERSTITIAL NEW TOTAL CHARGE
> DENSITY
> > > >>>
> > > >>> 1616829 NUMBER OF PW
> > > >>> 0 0 0 NaN NaN NaN
> NaN
> > > >>> 0 0 -1 NaN NaN NaN
> NaN
> > > >>> 0 0 1 NaN NaN NaN
> NaN
> > > >>> 0 0 -2 NaN NaN NaN
> NaN
> > > >>> 0 0 2 NaN NaN NaN
> NaN
> > > >>>
> > > >>> So I'm guessing that it's not a problem with lapw0
> > > >>>
> > > >>> Michael
> > > >>>
> > > >>> On Sat, 2006-03-11 at 07:58 -0600, L. D. Marks wrote:
> > > >>>> You are not providing enough information
> > > >>>> a) Recompile lapw0 with -tracebak
> > > >>>> b) Look at the output, and find the relevant line in the code
> > > >>>> c) Look at case.scf0, case.output0 etc
> > > >>>> d) Look at case.clmsum
> > > >>>>
> > > >>>> On Sat, 11 Mar 2006, Michael Gurnett wrote:
> > > >>>>
> > > >>>>> Ran the new version of Wien2k. This occurs directly at the
> start of the
> > > >>>>> second cycle. What is happening
> > > >>>>>
> > > >>>>>>>> (min) status after run_lapw -I -i 40 -fc 1.0 -p \: 9 ->
> exit
> > > >>>>> lapw0 0000000000403E29 Unknown
> Unknown Unknown
> > > >>>>> libc.so.6 000000351E01C3CF Unknown
> Unknown Unknown
> > > >>>>> lapw0 0000000000403EEA Unknown
> Unknown Unknown
> > > >>>>> lapw0 00000000004282A9 Unknown
> Unknown Unknown
> > > >>>>> lapw0 0000000000481664 Unknown
> Unknown Unknown
> > > >>>>> lapw0 00000000004709CC Unknown
> Unknown Unknown
> > > >>>>> lapw0 0000000000470D63 Unknown
> Unknown Unknown
> > > >>>>> lapw0 000000000049930C Unknown
> Unknown Unknown
> > > >>>>> lapw0 00000000004B52DE Unknown
> Unknown Unknown
> > > >>>>> lapw0 00000000004B757B Unknown
> Unknown Unknown
> > > >>>>> Image PC Routine Line
> Source
> > > >>>>> forrtl: severe (64): input conversion error, unit 8, file
> /home/Michael/Wien2k/HCT-Lisqrt3/HCT-Lisqrt3.clmsum
> > > >>>>> in cycle 2 ETEST: 84.5785025000000000 CTEST: .3760374
> > > >>>>> ec cc and fc_conv 1 1 0
> > > >>>>>
> > > >>>>> _______________________________________________
> > > >>>>> Wien mailing list
> > > >>>>> Wien at zeus.theochem.tuwien.ac.at
> > > >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >>>>>
> > > >>>>
> > > >>>> Note: if you have an old email address for me, please note
> that "nwu" has
> > > >>>> been changed to "northwestern".
> > > >>>> -----------------------------------------------
> > > >>>> Laurence Marks
> > > >>>> Department of Materials Science and Engineering
> > > >>>> MSE Rm 2036 Cook Hall
> > > >>>> 2220 N Campus Drive
> > > >>>> Northwestern University
> > > >>>> Evanston, IL 60201, USA
> > > >>>> Tel: (847) 491-3996 Fax: (847) 491-7820
> > > >>>> email: L-marks at northwestern dot edu
> > > >>>> http://www.numis.northwestern.edu
> > > >>>> -----------------------------------------------
> > > >>>>
> > > >>>> _______________________________________________
> > > >>>> Wien mailing list
> > > >>>> Wien at zeus.theochem.tuwien.ac.at
> > > >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >>>>
> > > >>>
> > > >>> _______________________________________________
> > > >>> Wien mailing list
> > > >>> Wien at zeus.theochem.tuwien.ac.at
> > > >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >>>
> > > >>
> > > >> Note: if you have an old email address for me, please note that
> "nwu" has
> > > >> been changed to "northwestern".
> > > >> -----------------------------------------------
> > > >> Laurence Marks
> > > >> Department of Materials Science and Engineering
> > > >> MSE Rm 2036 Cook Hall
> > > >> 2220 N Campus Drive
> > > >> Northwestern University
> > > >> Evanston, IL 60201, USA
> > > >> Tel: (847) 491-3996 Fax: (847) 491-7820
> > > >> email: L-marks at northwestern dot edu
> > > >> http://www.numis.northwestern.edu
> > > >> -----------------------------------------------
> > > >>
> > > >> _______________________________________________
> > > >> Wien mailing list
> > > >> Wien at zeus.theochem.tuwien.ac.at
> > > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >>
> > > >
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > >
> > > Note: if you have an old email address for me, please note that
> "nwu" has
> > > been changed to "northwestern".
> > > -----------------------------------------------
> > > Laurence Marks
> > > Department of Materials Science and Engineering
> > > MSE Rm 2036 Cook Hall
> > > 2220 N Campus Drive
> > > Northwestern University
> > > Evanston, IL 60201, USA
> > > Tel: (847) 491-3996 Fax: (847) 491-7820
> > > email: L-marks at northwestern dot edu
> > > http://www.numis.northwestern.edu
> > > -----------------------------------------------
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
> P.Blaha
> -----------------------------------------------------------------------
> ---
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
> -----------------------------------------------------------------------
> ---
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
More information about the Wien
mailing list