[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.
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