[Wien] Still problem with CLMSUM

[L. D. Marks]

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
>> -----------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
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>>
>
> _______________________________________________
> Wien mailing list
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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
-----------------------------------------------