[Wien] core leakage problem

[Muhammad Sajjad]

Dear L. Dobysheva

Thank you for your suggestions. I have over come the problem. The forces
have reached around 1 mRy/**.
Now the issue is the Si 100 layer saturated with H  but the system is
behaving like a metal. I am unable to find its reason or some wrong
approach followed in my calculations.


On Tue, Jul 14, 2015 at 12:09 PM, Lyudmila Dobysheva <lyuka17 at mail.ru>
wrote:

> On 14.07.2015 10:29, Muhammad Sajjad wrote:
>
>> I used second method according to my understanding. After structure
>> generation and init_lapw, applied the switch *MSEC1a in case.inm* and
>>
>
> The userguide says that after init lapw you should make
> "run lapw -fc 1 [another runXX script or additional options are of course
> also possible]"
>
>  then run the calculations using *run_lapw -fc 0.5 -ec 0.0001 -cc
>> 0.001 80*
>>
>
> I don't know what is 80 here.
>
>  But the calculations are not proceeding and what I found
>
>> from*case.dayfile* is
>> Calculating 2relax in /home/sajjadm/sajjad/flexibleSi/silayer/2relax
>> on kw12165 with PID 9457
>> using WIEN2k_14.2 (Release 15/10/2014) in
>> /opt/share/WIEN2K/v14.2-ifort-11.1.075.app
>> 2relax.inM and .minrestart have been created by pairhess
>>
>>>   lapw1  -p   -c        (21:44:23) starting parallel lapw1 at Mon Jul 13
>>> 21:44:23 AST 2015
>>>
>> ->  starting parallel LAPW1 jobs at Mon Jul 13 21:44:23 AST 2015
>> running LAPW1 in parallel mode (using .machines)
>> 5 number_of_parallel_jobs
>> [1] 14781
>> [2] 14797
>> [3] 14813
>> [4] 14829
>> [5] 14845
>> In terminal, top command is not showing 5 processors running lapw1 but
>> before it was going on.
>>
>
> I am afraid nobody is able to find the reason with this info. Maybe this
> is an occasional system crash or something else. Try and find it.
>
>  Please clarify that how to use*  the shell script min lapw, together with
>> the program mini*?I mean which*  command*  do I need to run?
>>
>
> As far as I understand you, this is "a first method", while you used "a
> second one"?
> Userguide: "When using the second method we recommend you read carefully
> $WIEN-ROOT/SRC mixer/README 5.2.pdf".
>
> Section 5.3.2 Minimization of internal parameters describes the first
> method.
>
>
> Best wishes
>   Lyudmila Dobysheva
> ------------------------------------------------------------------
> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> 426001 Izhevsk, ul.Kirova 132
> RUSSIA
> ------------------------------------------------------------------
> Tel.:7(3412) 432045(office), 722529(Fax)
> E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
>         lyuka17 at gmail.com (home)
> Skype:  lyuka17 (home), lyuka18 (office)
> http://ftiudm.ru/content/view/25/103/lang,english/
> ------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150719/d56edc32/attachment.html>