[Wien] Regarding band structure

[Peter Blaha]

Did you read the previous post as mentioned by Gavin Abo ???

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html

Which version of WIEN2k are you using (cat $WIENROOT/VERSION) ??

look into case.scf1  How many eigenvalues are printed ???


On 09/11/2013 09:22 AM, sikandar azam wrote:
> Dear Yasir Ali
> I already used both the commands 4 times i used x spaghetti and 2 times
> x spaghetti -c
>
> ------------------------------------------------------------------------
> *From:* Yasir Ali <yasiralikhan_25 at yahoo.com>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Wednesday, September 11, 2013 6:21 AM
> *Subject:* Re: [Wien] Regarding band structure
>
> I do not know the reason but it may work.
> Instead of giving command "*x spaghetti -c*" give only**"*x
> spaghetti*".I assume this will work as it have worked for me many times.*
> *
>
>
>
>
>
>
> Regards:
> Yasir Ali
> Scientific  Officer
> NINVAST
> NCP Complex
>   Quaid Azam University
> Islamabad Pakistan
>
> ------------------------------------------------------------------------
> *From:* Gavin Abo <gsabo at crimson.ua.edu>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Tuesday, September 10, 2013 10:03 PM
> *Subject:* Re: [Wien] Regarding band structure
>
>
>> Your approach is correct. I do not see anything wrong. When I run "x
>> spaghetti", this is what I see
>> SPAGH: Read band energy from case.output1
>>   number of k-points read in case.vector=          51
>> SPAGH END
>> 0.043u 0.026s 0:00.07 85.7%	0+0k 0+0io 0pf+0w
>> I am curious, why don't you have the 1st line? Is *.output1 in place?
>> Other than that: no idea. Sorry.
>>
> This may be a new line printed by Wien2k 13.1.  So likely an older
> version is being used.
>
>>     On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam
>>     <sikandar_hu at yahoo.com <mailto:sikandar_hu at yahoo.com>> wrote:
>>
>>         Hello all
>>         I am facing the problem in plotting the band structure,
>>         especially for big compounds like biological compounds.
>>         I get this problem
>>         Commandline: *x spaghetti -c*
>>         Program input is: *""*
>>
>>           number of k-points read in case.vector=         251
>>         forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>         0.279u 0.069s 0:00.51 64.7%	0+0k 0+0io 12pf+0w
>>         error: command   /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def   failed
>>
>>         please some one help me.
>>         thanks in advance
>>         with regards
>>         sikander Azam
>>
>>
>
> This is similar to a previously reported error:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html
>
> To know if it solves the problem or not, the user would have to apply
> the fix to the old verison or use 13.1.  If it doesn't solve the
> problem, the user could do more debugging, the Intel article at the
> following link might help:
>
> http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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