The ABINIT Users Mailing List ( CLOSED )

["Frank Grosse" <frank.grosse@physik.hu-berlin.de>]

Dear Zhang Ting,
the bug report sounds like as if abinit could not find the input wavefunction 
file. Checking your input file (diff helps), I guess that

...
get1wfk5 4
...

should replaced by
...
get1wf5 4
...

as in the tutorial.

Regards

Frank Grosse

============================================
Dr. Frank Grosse
Humboldt-Universität zu Berlin
Institut für Physik
AG Festkörpertheorie
Newtonstraße 15
D-12489 Berlin
Tel. +49-30-20934993
email Frank.Grosse@physik.hu-berlin.de



________________________________________
From: 张渟 [mailto:zhangting1980323@gmail.com] 
Sent: Samstag, 22. November 2008 15:17
To: forum@abinit.org
Subject: [abinit-forum] Can I calculate Raman properties of graphite or CNTs ?

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