[Wien] error in GGA+U calculation for 2D structure

vishal jain vjain045 at gmail.com
Wed Jun 17 06:24:31 CEST 2015


Dear All,

i found error during GGA+U Calculation for 2D structure of
Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed
procedure for GGA +U calculation for 2D structure? is same as bulk.

>   stop error

lapw1c             0000000000403F79  Unknown               Unknown  Unknown
libc.so.6          00002B1CF5544EC5  Unknown               Unknown  Unknown
lapw1c             000000000040406E  Unknown               Unknown  Unknown
lapw1c             00000000004421C0  MAIN__                     42  lapw1_tmp_.F
lapw1c             00000000004418B1  inilpw_                   280  inilpw.f
lapw1c             00000000004B1194  Unknown               Unknown  Unknown
lapw1c             00000000004B2F91  Unknown               Unknown  Unknown
lapw1c             0000000000484A73  Unknown               Unknown  Unknown
Image              PC                Routine            Line
Source
forrtl: severe (59): list-directed I/O syntax error, unit 7, file
/home/vishal/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup
 ORB   END
 ORB   END
 LAPW0 END
hup: Command not found.
in cycle 2    ETEST: 0   CTEST: 0
 MIXER END
 CORE  END
 CORE  END
LAPWDM END
LAPWDM END
 LAPW2 END
 LAPW2 END
 LAPW1 END
 LAPW1 END
 LAPW0 END
hup: Command not found.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150617/169aab7e/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Co2CrAlGaAs111GGAU.indmc
Type: application/octet-stream
Size: 475 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150617/169aab7e/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Co2CrAlGaAs111GGAU.inorb
Type: application/octet-stream
Size: 496 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150617/169aab7e/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Co2CrAlGaAs111GGAU.struct
Type: application/octet-stream
Size: 4566 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150617/169aab7e/attachment-0005.obj>


More information about the Wien mailing list