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- From: "HERLEM" <guillaume.herlem@univ-fcomte.fr>
- To: <forum@abinit.org>
- Subject: anaddb problem
- Date: Fri, 16 Apr 2004 11:27:23 +0200
- Importance: Normal
- Organization: LCMI
Hello abinitioners,
I have some difficulties to post process my DDB with anaddb. Here is my
input file:
********************
!Flags
dieflag 2
!Effective charges
asr 2
chneut 2 !
!Eigenvectors
eivec 1
!Wavevector list 1
nph1l 1
qph1l
0.0 0.0 0.0 1.0
!Wavevector list 2
nph2l 1
qph2l
0 0 1 0
*********************
I joined in attachment my ddb for people who are experienced with anaddb
and kindly would like to help me!!!
The resulting log file gives me the following error message:
************************************************************************
****
Dielectric Tensor and Effective Charges
-begin at tcpu 0.811 and twall 0.811 sec
gtblk9 : enter gtblk9
gtblk9 : COMMENT -
The blok 1 does not match the requirement
because it lacks the element with
idir1,ipert1,idir2,ipert2,index= 1 40 1 4015562
gtblk9 : COMMENT -
The blok 1 does not match the requirement
because it lacks the element with
idir1,ipert1,idir2,ipert2,index= 1 40 2 4015694
gtblk9 : COMMENT -
The blok 1 does not match the requirement
because it lacks the element with
idir1,ipert1,idir2,ipert2,index= 2 40 1 4015563
gtblk9 : COMMENT -
The blok 1 does not match the requirement
because it lacks the element with
idir1,ipert1,idir2,ipert2,index= 2 40 2 4015695
gtblk9 :
Unable to find block corresponding to the following specifications :
Type (rfmeth) = 1
ider qphon(3) qphnrm rfphon rfelfd rfstrs
1 0.00 0.00 0.00 0.00 1 2 0
2 0.00 0.00 0.00 0.00 1 2 0
The Gamma block is : 2
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
Now, the imaginary part of the dynamical matrix is zeroed
Dielectric Tensor
0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
Effectives Charges
atom 1 -nan -nan -nan
-nan -nan -nan
Thanks in advance!!
Guillaume HERLEM
Universite de Franche-Comte
Laboratoire de Chimie des Materiaux & Interfaces
UFR Sciences & Techniques
16 route de Gray - La Bouloie
25 030 BESANCON Cedex - FRANCE
phone/fax: (33) 3 81 66 62 94 (office)
phone : (33)3 81 66 66 18 (AFM/STM room)
Attachment:
ddb.rar
Description: Binary data
- anaddb problem, HERLEM, 04/16/2004
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