[Wien] Still problem with CLMSUM

[Michael Gurnett]

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
> >>>
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> >>
> >> 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
> >> -----------------------------------------------
> >>
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> 
> 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
> -----------------------------------------------
> 
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