[Wien] band structure_error in LAPW1

[Laurence Marks]

The message "error in LAPW1" in the file is normal when it is running.
These messages are always created when a given process starts
(lap[0-2], mixer, sumpara ...) and are deleted if the process stops
successfully. This is done so the main shell scripts can detect if a
process worked or not by looking for an empty uplapw1.error and
similar files.

Did you setup .machines to do k-point parallel? It looks like you are
running serial which is not going to be efficient. The time it will
take compared to lapw1 to converge is going to be N/M where N is the
number of points for spagetti and M the number for a standard lapw1.

On Wed, Jul 10, 2013 at 4:27 PM, venkatesh chandragiri
<venkyphysicsiitm at gmail.com> wrote:
> Dear Wien2k users,
>
> i am carrying the spaghetti calculation on the 2x2x2 super cell which
> contains 32 atoms in the total unit cell. But after creating the
> case.klist_band, the calculations for "x lapw1 -band -c -up" is taking more
> time (approximately 2:30 hours) and i am forced to stop these calculations
> as i found a message in  "uplapw1.error" saying that "error in LAPW1".
>
> Clue :
>
> I have already done spaghetti calculations with the same stiochiometric
> compound with 16 atoms in the unit cell and it took only 45 minutes (for the
> same number of points along the k-path) to complete "x lapw1 -band -c -up"
> and no message was found in "uplapw1.error" file.
>
> I have found the details of executed things in the given folder by using "ls
> -altr". This give following
>
> ======================
>
> -rw-rw-r--  1 venkatesh venkatesh       5446 Jul 10 23:52
> Fe2VAl222F_SP_F.klist
> -rw-rw-r--  1 venkatesh venkatesh       9485 Jul 10 23:52 supportInfo.kpath
> -rw-r--r--  1 venkatesh venkatesh       4041 Jul 10 23:52
> Fe2VAl222F_SP_F.klist_band~
> -rw-r--r--  1 venkatesh venkatesh       5446 Jul 10 23:54
> Fe2VAl222F_SP_F.klist_band
> -rw-rw-r--  1 venkatesh venkatesh      20132 Jul 10 23:54 :log
> -rw-rw-r--  1 venkatesh venkatesh        705 Jul 10 23:54 uplapw1.def
> -rw-rw-r--  1 venkatesh venkatesh         15 Jul 10 23:54 uplapw1.error
> -rw-rw-r--  1 venkatesh venkatesh   27812827 Jul 10 23:54
> Fe2VAl222F_SP_F.nshup
> -rw-rw-r--  1 venkatesh venkatesh      21005 Jul 10 23:57
> Fe2VAl222F_SP_F.scf1up
> drwxrwxr-x  2 venkatesh venkatesh      20480 Jul 11 02:16 .
> -rw-rw-r--  1 venkatesh venkatesh 1483285378 Jul 11 02:39
> Fe2VAl222F_SP_F.vectorup
> -rw-rw-r--  1 venkatesh venkatesh    1255365 Jul 11 02:39
> Fe2VAl222F_SP_F.energyup
> -rw-rw-r--  1 venkatesh venkatesh     738475 Jul 11 02:39
> Fe2VAl222F_SP_F.output1up
> drwx------ 95 venkatesh venkatesh       4096 Jul 11 02:40 ..
> ==============================================================
>
> can anybody help me to find out that why "x lapw1 -band -c -up" is taking
> more time to complete and what is its relation with "uplapw1.error" .
>
> thanks in advance
>
> with regards,
>
> Ch. Venkatesh,
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi