The ABINIT Users Mailing List ( CLOSED )

["张�s" <zhangting1980323@gmail.com>]

Dear ABINIT users:

       I wonder whethe the abinit code can calculate Raman properties of graphite and CNTs, which maybe metallic(while in the tutorial, the Raman properties calculations are done within AlAs, a semiconductor system). Following tnlo_2.in, I write an input file of graphite, forcibly performing Raman calculations, but this input file results a bug report in dataset 5:

-P-0000 ================================================================================
-P-0000
-P-0000           - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000         current calculation                         restart file
-P-0000         -------------------                         ------------
-P-0000
-P-0000   calculation expects a wf_planewave    |  input file contains a wf_planewave
-P-0000 . ABINIT  code version 5.4.4                 |  ABINIT  code version 5.4.4
-P-0000
-P-0000  hdr_check: BUG -
-P-0000   input fform=         2 differs from disk file fform=         0.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting...

      My question is: 1) Whether the Raman calculation in metallic system can be performed, and 2) if so, what's the reason of this bug report and how to get through it? Enclosed are my input/output/log files. Thanks!


Regards


                                                                           Zhang Ting
                                                                           Nov. 22th, 2008

Attachment: graphite_Raman.in
Description: Binary data

Attachment: graphite_Raman.out
Description: Binary data

Attachment: log-graphite-Raman
Description: Binary data