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答复: [abinit-forum] error when using anaddb


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  • From: "Zhang, Waigen" <wg.zhang@okstate.edu>
  • To: <forum@abinit.org>
  • Subject: 答复: [abinit-forum] error when using anaddb
  • Date: Sat, 19 May 2007 22:13:18 -0500

Dear Dr.Verstraete,
I am not sure I know what's going on here. But I tried to change the files
file as your suggestion and still it failed to work.The error message is
following.
............(It seems no problem until here)
================================================================================
Calculation of the internal-strain tensor
-begin at tcpu 0.027 and twall 0.027sec
anaddb : instrflag=1, so extract the internal strain constant from the 2DTE
gtblk9 : enter gtblk9
gtblk9 : found blok number 1 agree with specifications
Force-response internal strain tensor(Unit:Hartree/bohr)
Atom dir strainxx strainyy strainzz strainyz strainxz
strainxy
1 x 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
1 y 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
1 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
** On entry to ZHPEV parameter number 7 had an illegal value

Thanks for your reply.

Zhang,Waigen
________________________________

From: Matthieu Verstraete [mailto:mjv500@york.ac.uk]
Sent: 2007-5-18 (星期五) 6:09
To: forum@abinit.org
Subject: Re: [abinit-forum] error when using anaddb





correction: it's even worse than that, you need 2 extra lines for the name
of the electron-phonon output files, and for the ddkfile


example anaddb files file:

=====================
sio2_anaddb.in
sio2_anaddb.out
Sio2_total_ddb
moldyn
Sio2_gkk.bin
sio2_anaddb.ep
ddkfile
=======================


--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14


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