[Wien] band structure_error in LAPW1

[Peter Blaha]

The calculations scale with   n^3 !

So twice as many atoms will run approximately 8 times as long

Am 10.07.2013 23:27, schrieb venkatesh chandragiri:
> 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,
>
>
>
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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
-----------------------------------------