[Wien] band structure_error in LAPW1

venkatesh chandragiri venkyphysicsiitm at gmail.com
Wed Jul 10 23:27:27 CEST 2013


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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