[Wien] Mixer error

[Ashley Harvey]

You are certainly correct that I did not include all the information.
As a new user working alone, I do not know where to find all the  
information that might be relevant.
Thanks for the list of general things to check.

For some of your points:
The second time this mixer error happened, it was in a brand-new  
directory with no previous files.
0) The version was installed within a few days of the version 07.3  
release.
I have re-installed from the complete source code again, and perhaps  
the error won't repeat itself.
1) All the files listed in mixer.def were present:
.inm - 200 bytes
.clmsum_old - 2.7 MB
.clmval - 2.5 MB
.clmsc - 0 bytes
.clmcor - 61.6 MB
.struct - 2.9 KB
.scf - 406.3 KB
.broyd1 - 24 bytes
.broyd2 - 0 bytes (also .broyd2001 2002 2003 2004)
2) Running x mixer gave:
forrt1: severe (24) end-of-file during read, unit 32, file /home/ 
aharvey/Wien2k/GdCoO3/GdCoO3.broyd2001
This is similar to what Bjoern and Stefaan reported earlier.
5) Last lines of .outputm under 19. Iteration:
:DIS	  :  CHARGE DISTANCE     ( 0.0157539 for atom   1 spin 1)   
0.1347781
Big check      0.525D-02   0.643D-02   0.674D-02
Last lines of .scfm:
:PLANE:   INTERSTITIAL TOTAL	61.41379	DISTAN	0.0140833
:CHARG:  CLM CHARGE TOTAL	1.54997		DISTAN	0.0086475
:REDuction and DMIX in Broyd:	1.0829		0.4000

Hopefully with time I become a better user.
Ashley

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

On Nov 21, 2007, at 1:27 PM, Laurence Marks wrote:

> Unfortunately it is hard to impossible to know what the source of the
> problem is because you have not provided us with enough information.
> It is not impossible that this has something to do with incorrect
> deleting of history files, a relic of old mixing, but by no means
> certain. Here are some general suggestions, partially for the mixer
> but in general as well.
>
> 0) Check that you have the latest version of the particular code.
> Sometimes patches are loaded onto the web page and not announced
> immediately.
> 1) Check the file mixer.def and see if all the input files it looks
> for (e.g. case.clmsum, case.clmsum_old) exist. Document their size.
> 2) When a task dies run it by hand at the terminal to look for
> Fortran/System error information, e.g.
> "x mixer" or "mixer mixer.def". Change these as appropriate for other
> commands. Document any errors and information this provides.
> 3) Make sure that for the intel compiler you have "-traceback" in the
> options. This will often give a line number and routine if a
> Fortran/system problem occurred. Other compilers should have a similar
> command.
> 4) Consider recompiling, temporarily, that particular command with
> debug on (-g). This often gives more information. There are other
> possible options for run-time checks (-check all for ifort). These
> often provide more information. Remember to switch the compilation
> back when the problem has been isolated.
> 5) Look in the outputfiles (see mixer.def and in general XXXX.def for
> what these might be), here case.scfm and case.outputm. What are the
> last few lines? In addition to sometimes having information about the
> error this will also tell someone else roughly where in the code the
> problem occurred.
> 6) THINK about how to document this so someone can have an idea what
> is going on, and can reproduce the problem. Consider this as similar
> to how you would explain the problem to your mother; what basic
> information would she need to know. We cannot read your mind, we can
> only guess at the source of the problem and without adequate
> information we will not do this.
> 7) DO NOT send massive attachments or files unless asked specifically
> to do so. In general (provided that they are small enough) the output
> for a specific command (case.scfm, case.outputm for mixer) is
> reasonable to attach to an email.
>
> On Nov 21, 2007 5:05 AM, Ashley Harvey <ashley.harvey at mat.ethz.ch>  
> wrote:
>>  Dear Wien2k users,
>>
>> I have had this problem occur at least twice now, and I have not a  
>> clue
>> about what is happening.
>> I am trying to make a basic calculation for perovskite GdCoO3 in
>> orthorhombic space group #62 Pnma.
>> Everything was fine with the initialization and the case.inm files  
>> were
>> (default):
>>
>> MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
>> 0.40 mixing FACTOR for BROYD/PRATT  scheme
>> 1.00 1.00 PW and CLM-scaling factors
>> 9999 8 idum, HISTORY
>>
>> The mixer.error file says only "Error in MIXER".  The other .error  
>> files are
>> empty.
>> The first time this occurred, I had selected charge convergence to  
>> 0.0001 e.
>> I changed this to 0.0005 e and re-ran the SCF successfully.
>> However, this most recent occurrence was first set to converge to  
>> 0.0005 e.
>> Both cases stopped in the mixer of the 19th iteration (17 hours  
>> after start
>> of SCF) with the message (w2web dayfile):
>> error: command    /usr/local/wien2k/mixer    mixer.def failed
>> The calculation has ca. 8900 PWs and ca. 35000 CLMs.  When the  
>> error first
>> occurred and I re-ran the SCF, it converged in less than 30  
>> iterations.
>>
>> Can anyone recommend to me what is happening?  Is it perhaps  
>> related to a
>> previous discussion about mixer:
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/ 
>> 009924.html
>>
>> Thanks for the help,
>> Ashley
>>
>>
>>
>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>>
>> Ashley Harvey, Ph.D.
>>
>> ETH Zürich
>>
>> Nonmetallic Inorganic Materials
>>
>> phone: ++41 44 632 36 34
>>
>> fax: ++41 44 632 11 32
>>
>> email: ashley.harvey at mat.ethz.ch
>>
>> Wolfgang-Pauli-Str. 10, HCI G 531
>>
>> 8093 Zürich
>>
>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>>
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>>
>>
>
>
>
> -- 
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
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