[Wien] wrong with rkmax

[eagle ying]

Dear prof. Blaha:
         sorry for not submitting detailed error information at first.
        There is no Lapw2 cause the error happened in the Lapw1 in the
fisrt cycle and the iteration stops error. It runs only about 2 seconds.
The space group are 191 P6/mmm, the lattice parameters are a=2.95, c=4.69
angstrom, with one Ti atom with position(0 0 0). The RMT=2.5. The
separation energy is set as -6.0, the linearization energy use the values
generated automatically. The k mesh is 1000 with 76 k points in IBZ. The
struct files is listed below.​
 DTi140416.in1_st<https://docs.google.com/file/d/0Bz1Q-7J9XOsbNS1iamRKUUZ0dkk/edit?usp=drive_web>
​​
 DTi140416.in2_st<https://docs.google.com/file/d/0Bz1Q-7J9XOsbTWlrNXJ2QmlIN00/edit?usp=drive_web>
​​
 DTi140416.outputst<https://docs.google.com/file/d/0Bz1Q-7J9XOsbMFhQTFVrN3NTMkk/edit?usp=drive_web>
​​
 DTi140416.struct<https://docs.google.com/file/d/0Bz1Q-7J9XOsbUjd5Ukhsd3lsVHc/edit?usp=drive_web>
​




2014-04-17 13:15 GMT+08:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> We need more details, nobody can help with such an error message.
>
> Where does it happen:  lapw2 ?? or which program ...
>
> First iteration, or after a couple of scf cycles ..??
>
> Any info on how far the failing program came (how long did it run ?
> case.dayfile); is there anything in the outputXX file ? ...
>
> What is your struct file ?? "A single Ti atom" could mean a big
> calculation if
> you are using a too large supercell and small RMTs
>
>
> Am 17.04.2014 03:19, schrieb eagle ying:
>
>> Dear oleg:
>>      Thanks for your response. The memory usage is neglectable cause the
>> calculation is only about one atom and my memory is 3G. As I do the command
>> line:ulimit -s
>> unlimited as you suggested, the stack size is unlimited as ulimit -a
>> suggested. But the same error still occurs.
>>
>> 2014-4-16 下午8:08于 "Oleg Rubel" <orubel at lakeheadu.ca <mailto:
>> orubel at lakeheadu.ca>>写道：
>>
>>
>>     The problem could be related to the stacksize. Consider setting it to
>> unlimited. The command line looks different under different environments.
>> Here is one possibility:
>>
>>     $ ulimit -s
>>     $ ulimit -s unlimited
>>
>>     You can also check the memory usage during the run via
>>
>>     $ top
>>
>>
>>     Oleg
>>
>>
>>     On Wed, Apr 16, 2014 at 3:57 AM, leithron at gmail.com <mailto:
>> leithron at gmail.com> <leithron at gmail.com <mailto:leithron at gmail.com>>
>> wrote:
>>
>>         Dear users:
>>              When I  am  trying to do a test of total energy and EFG as a
>> function of RmtKmax for a single Ti  atom, errors happened after seting
>> rkmax as 9.0 and any value
>>         bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured;
>> stack trace terminated abnormally.
>>             Any help will be appreciated. Thanks in advance.
>>
>>
>>
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> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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