[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

yedu kondalu nykondalu at gmail.com
Mon Oct 1 15:43:48 CEST 2012


Dear users and experts,

   So far, we are doing calculations using WIEN2k 11.1 version and we
updated to the latest version of WIEN2k 12.1.  Using 12.1 version, the
calculations are not terminated in the 1st iteration (we checked for few
compounds) by giving the following error. While the same case.struct file
is used for the calculations in WIEN2k 11.1 and the scf calculation
completed successfully.
As an example I attached one structure file, which is giving the following
error.

hup: Command not found.
 LAPW0 END
 LAPW1 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
lapw2              00000000004383C8  fermi_tetra_              518
fermi_tmp_.F
lapw2              000000000043799C  fermi_                    111
fermi_tmp_.F
lapw2              0000000000467E7B  MAIN__                    278
lapw2_tmp_.F
lapw2              0000000000403CAC  Unknown               Unknown  Unknown
libc.so.6          00002AFB29215D8E  Unknown               Unknown  Unknown
lapw2              0000000000403BA9  Unknown               Unknown  Unknown

>   stop error

Can you please help me to get out of this problem ?  Thanks in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121001/e15286cf/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BaFCl.struct
Type: application/octet-stream
Size: 2471 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121001/e15286cf/attachment.dll>


More information about the Wien mailing list