problem with anaddb

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
mazibi
Posts: 7
Joined: Mon Feb 25, 2013 1:54 pm

problem with anaddb

Post by mazibi » Mon Jun 20, 2016 5:36 pm

Hi everybody
i want to calculat the raman spectrum:
befor, i worked with the test files tnlo_2, tnlo_3, tnlo_4 and tnlo_5 everything is fine but when i want to calculate raman spectrum for TiO2 there is a problem with anadbb
Program received signal SIGSEGV: segmentation fault - invalid memory reference
Backtrace for this error:
#0 ffffffffffffffff
can you help me please

Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: problem with anaddb

Post by Jordan » Thu Jun 23, 2016 10:35 am

Hi,

There is not enough information for us to help you.
Please recompile abinit with debug flags "-g -backtrace -O0" for gcc or "-g -traceback -O0" for intel compiler.
Then rerun you case and come back to use.

Before rewriting, tell us all about the computer you use (libraries, OS, compiler, CPU,...) and provide the log file, output file and input file.

Cheers

mazibi
Posts: 7
Joined: Mon Feb 25, 2013 1:54 pm

Re: problem with anaddb

Post by mazibi » Sun Jun 26, 2016 10:37 am

This was a problem with a variable (rfatpol 1 2) I left the same as the test file while TiO2 has 6 atoms per cell I have to change it to (rfatpol 1 6)
thank you for your reply ;)

Locked