[Wien] core leakage problem

[Muhammad Sajjad]

Thank you Lyudmila
I used second method according to my understanding. After structure
generation and init_lapw, applied the switch *MSEC1a in case.inm* and then
run the calculations using
*run_lapw -fc 0.5 -ec 0.0001 -cc*
*0.001 80*. 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
    start 	(Mon Jul 13 21:42:55 AST 2015) with lapw0 (80/999 to go)
    cycle 1 	(Mon Jul 13 21:42:55 AST 2015) 	(80/999 to go)
>   lapw0 -p	(21:42:55) starting parallel lapw0 at Mon Jul 13 21:42:55 AST 2015
-------- .machine0 : processors
running lapw0 in single mode
87.6u 0.8s 1:28.65 99.7% 0+0k 0+73920io 0pf+0w
>   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.

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?

Thank you very much.


On Mon, Jul 13, 2015 at 2:23 PM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:

> On 13.07.2015 14:51, Muhammad Sajjad wrote:
>
>> I used the command run_lapw -p -I -i 60 -fc 1. DO I need to
>>
>
> With this command you found a self-consistent solution of a density
> functional problem with a certain accuracy - forces accuracy is equal 1.
> As you can see the forces in your system are large:
> :FOR001:   1.ATOM      60.004776      -0.000002      -0.000003 60.004776
> total forces
> :FOR002:   2.ATOM      33.431081      -0.000003       0.000003 33.431081
> total forces
>
> And you should make relaxation of atoms.
> So, read in userguide about two ways to do this.
> 5.3.2 Minimization of internal parameters
>
> Best wishes
>   Lyudmila Dobysheva
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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