[Wien] wrong with rkmax

[eagle ying]

Thanks a lot for your kind help,Gavin. You mean you can not vist the WIEN2K
website either? And you can not also link to the mailing list (
Wien at zeus.theochem.tuwien.ac.at )yesterday? And now it turns back to be
normal? About a mail to prof. Blaha , I received two mail delivery
subsystems on 4.17 and 4.18, respectively. Untill now, I am not concerned
if you have seen the mail.
2014-4-20 上午2:53于 "Gavin Abo" <gsabo at crimson.ua.edu>写道：

> Bringing the discussion back to the mailing list.
>
> The Wien2k website does seem to be down at the moment.
>
> Thanks for the additional information:
>
> For RKM = 9.0 session, error happened in lapw1 in the first cycle
> :RKM  : MATRIX SIZE 160LOs: 13 RKM=8.41
> Fortran compiler l_cprof_p_11.1.073_ia32
>
> > We are using a 32 bit Linux cause it is a relatively old computer. I
> tried another computer system with 64 bit Linux, then there is no problem
> comes out. So the system problems may be the source of the error.
>
> Glad to hear that it works on a 64 bit system.
>
> > We are still use the Wien2k 12.1 version. Because it takes a lot time to
> install the package last time, so we are hesitated to make the installation
> again.
>
> Settings to compile 12.1 should work to compile 13.1 on the same computer.
>
> I still recommend that you use 13.1, because developers fixed problems
> that 12.1 had in the fft routines (SRC_lapw0/fft_modules.F), which routines
> are a very important part of the SCF calculations.
>
> On 4/16/2014 11:15 PM, Peter Blaha wrote:
>
>> 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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