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["Corsin Battaglia" <corsin.battaglia@freesurf.ch>]

Salut Matthieu, dear abinit users

Thanks for your answer.

I solved my first two problems. I get now 3 accoustic modes at q=0 0 0 with
frequencies

 Phonon frequencies in cm-1    :
- -4.227409E+01 -3.170455E+01  2.260170E+01  1.310648E+02  1.648919E+02
-  1.964927E+02  2.724800E+02  2.748196E+02  3.515869E+02

I guess this is O.K.

I also did a RF calculation at q=1/2 0 0. Then I merged the two DDB's.
In a second step, I planned to calculate the phonon frequencies at Gamma
using anaddb.
The logfile of anaddb mentions the following

-begin at tcpu      0.020  and twall      0.015 sec
  in anaddb with start phfrq3
 fxphas : BUG -
  The eigenvector number   2 has zero norm.
  Action : contact ABINIT group.

I guess, this has nothing to do with a bug, but rather some troubles in my
input file. I would really appreciate a little hint before the week-end
starts ... ;-). The input file is attached as well as the anaddb log file
and the abinit input file.

Concerning the irreducible q-points which I sould select for my DDB: Are
these the ones labeled qpt1, qpt2, ... in the abinit log files obtained
using prtvol -1?

Thanks in advance and have a nice weekend

Corsin

*************************************************************
!Input file for anaddb. Analysis of the NbTe2 DDB

!Flags
dieflag   0     ! Frequency-dependent Dielectric tensor flag

!Effective charges
asr       1     ! Acoustic sum rule
chneut    0     ! Charge neutrality requirement for effective charges

!Wavevector list number 1
nph1l     1
qph1l     0.0 0.0 0.0 1.0 ! Reduced coordinates and normalization factor
***************************************************************

 Version 4.1.4  of ANADDB
 (sequential version, prepared for a P6/Linux computer)

 Copyright (C) 1998-2003 ABINIT group .
 ANADDB comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
 Please read ~ABINIT/Infos/acknowledgments.htm for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Fri  5 Mar 2004.

  Give name for      formatted input file :
 NbTe2_anaddb.in
  Give name for     formatted output file :
 NbTe2_anaddb.out
  Give name for input derivative database :
 NbTe2_MRG_DDB
  Give name for output molecular dynamics :
 moldyn


 Read the input file

-begin at tcpu      0.000  and twall      0.000 sec
 inprep8 : open file NbTe2_MRG_DDB
  inprep8 : nband(1)=          35
        occ  0.20000000000000D+01  0.20000000000000D+01
0.20000000000000D+01
             0.20000000000000D+01  0.20000000000000D+01
0.20000000000000D+01
             0.20000000000000D+01  0.20000000000000D+01
0.20000000000000D+01
             0.20000000000000D+01  0.20000000000000D+01
0.20000000000000D+01
             0.10999000288205D-03  0.95551132337234D-05
0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00
0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00
0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00
0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00
0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00
0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00
0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00
 instrng :    18 lines of input have been read
 will read the inputs completely
 read the inputs completely

============================================================================
====

 -outvars9: echo values of input variables ----------------------

 Miscellaneous information :
         asr         1
 First list of wavevector (reduced coord.) :
       nph1l         1
       qph1l
                     0.00000000E+00  0.00000000E+00  0.00000000E+00
1.000E+00
 Second list of wavevector (cart. coord.) :
       nph2l         2
       qph2l
                     1.00000000E+00  0.00000000E+00  0.00000000E+00
0.000E+00
                     0.00000000E+00  0.00000000E+00  1.00000000E+00
0.000E+00

============================================================================
====


 isfile : WARNING -
  Finds that output file NbTe2_anaddb.out
 already exists.
 new name assigned:NbTe2_anaddb.outA


 isfile : WARNING -
  Finds that output file NbTe2_anaddb.outA
 already exists.
 new name assigned:NbTe2_anaddb.outB


 isfile : WARNING -
  Finds that output file NbTe2_anaddb.outB
 already exists.
 new name assigned:NbTe2_anaddb.outC


 isfile : WARNING -
  Finds that output file NbTe2_anaddb.outC
 already exists.
 new name assigned:NbTe2_anaddb.outD


 isfile : WARNING -
  Finds that output file NbTe2_anaddb.outD
 already exists.
 new name assigned:NbTe2_anaddb.outE


 isfile : WARNING -
  Finds that output file NbTe2_anaddb.outE
 already exists.
 new name assigned:NbTe2_anaddb.outF

 read the DDB information and perform some checks

-begin at tcpu      0.010  and twall      0.008 sec

 Unit cell volume ucvol=  5.2314772E+02 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  1.20000000E+02 degrees
 symatm: atom number    1 is reached starting at atom
   1  1  1  1  1  1  1  1  1  1  1  1
 symatm: atom number    2 is reached starting at atom
   2  2  2  2  2  2  3  3  3  3  3  3
 symatm: atom number    3 is reached starting at atom
   3  3  3  3  3  3  2  2  2  2  2  2


 rdddb9 : read     2 blocks from the input DDB
 symq3 : found symmetry   1 preserves q
 symq3 : found symmetry    1 + TimeReversal preserves q
 symq3 : found symmetry   2 preserves q
 symq3 : found symmetry    2 + TimeReversal preserves q
 symq3 : found symmetry   3 preserves q
 symq3 : found symmetry    3 + TimeReversal preserves q
 symq3 : found symmetry   4 preserves q
 symq3 : found symmetry    4 + TimeReversal preserves q
 symq3 : found symmetry   5 preserves q
 symq3 : found symmetry    5 + TimeReversal preserves q
 symq3 : found symmetry   6 preserves q
 symq3 : found symmetry    6 + TimeReversal preserves q
 symq3 : found symmetry   7 preserves q
 symq3 : found symmetry    7 + TimeReversal preserves q
 symq3 : found symmetry   8 preserves q
 symq3 : found symmetry    8 + TimeReversal preserves q
 symq3 : found symmetry   9 preserves q
 symq3 : found symmetry    9 + TimeReversal preserves q
 symq3 : found symmetry  10 preserves q
 symq3 : found symmetry   10 + TimeReversal preserves q
 symq3 : found symmetry  11 preserves q
 symq3 : found symmetry   11 + TimeReversal preserves q
 symq3 : found symmetry  12 preserves q
 symq3 : found symmetry   12 + TimeReversal preserves q
 symq3 : able to use time-reversal symmetry.
  (except for gamma, not yet able to use time-reversal symmetry)
 symq3 : found symmetry   1 preserves q
 symq3 : found symmetry    1 + TimeReversal preserves q
 symq3 : found symmetry   6 preserves q
 symq3 : found symmetry    6 + TimeReversal preserves q
 symq3 : found symmetry   7 preserves q
 symq3 : found symmetry    7 + TimeReversal preserves q
 symq3 : found symmetry  12 preserves q
 symq3 : found symmetry   12 + TimeReversal preserves q
 Now the whole DDB is in central memory

============================================================================
====

 Dielectric Tensor and Effective Charges

-begin at tcpu      0.020  and twall      0.013 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    1    1    5  325
 gtblk9 : COMMENT -
  The blok     1 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    2    1    1    5  326
 gtblk9 : COMMENT -
  The blok     1 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    2    1    2    5  353
 gtblk9 : COMMENT -
  The blok     1 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    3    1    1    5  327
 gtblk9 : COMMENT -
  The blok     1 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    3    1    2    5  354
 gtblk9 : COMMENT -
  The blok     1 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    3    1    3    5  381
 gtblk9 : COMMENT -
  The blok     2 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 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 :      3

 Metallic case : effective charges are set to 0
 asria9 : imposition of the ASR for the interatomic forces.

============================================================================
====

 Treat the first list of vectors

-begin at tcpu      0.020  and twall      0.014 sec
 gtblk9 : enter gtblk9
 gtblk9 : found blok number     1 agree with specifications
 asria9 : imposition of the ASR for the interatomic forces.
 anaddb    : enter phfrq3
-begin at tcpu      0.020  and twall      0.015 sec
  in anaddb with start phfrq3
 fxphas : BUG -
  The eigenvector number   2 has zero norm.
  Action : contact ABINIT group.

 Delivered    6 WARNINGs and   7 COMMENTs to log file.

 leave_new : decision taken to exit ...
FORTRAN STOP  1
****************************************************************************
***************
# NbTe2 abinit input file
# Perform the computation of 6 dynamical matrices, to be used
# in the next run to get the full phonon band structure of NbTe2.
# Use minimal ecut and nkpt.
 ndtset 5

 nbdbuf 2

#Input that is common to most datasets, but not all
  getden 1
  getwfk 2
  kptopt 3
  nqpt 1

#Dataset 1 : SCF

  getden1  0
  getwfk1  0
  kptopt1  1
    nqpt1  0
  prtden1  1
    iscf1  5
  tolvrs1  1.0d-13
  prtvol1  -1

#Dataset 2 : non-SCF for all k points

  getwfk2  1
    iscf2 -2
    nqpt2  0
  tolwfr2  1.0d-22

#Dataset 3 : RF at q=0 0 0

  kptopt3  2
    iscf3  5
     qpt3  0 0 0
 rfatpol3  1 3
   rfdir3  1 1 1
  rfphon3  1
  tolvrs3  1.0d-10

#Dataset 4 : non SCF for q=1/2 0 0

    iscf4 -2
     qpt4  1/2 0 0
  tolwfr4  1.0d-22

#Dataset 5 : RF at q=1/2 0 0

  getwfq5  4
  kptopt5  3
    iscf5  5
     qpt5  1/2 0 0
 rfatpol5  1 3
   rfdir5  1 1 1
  rfphon5  1
  tolvrs5  1.0d-22



#Common data

#Definition of the unit cell
acell   3.68  3.68     6.61 angstrom
#rprim  0.866 -0.500   0.000     # It is better to define
#       0.000  1.000   0.000     # the primitive vectors
#       0.000  0.000   1.000     # using rprim
angdeg 90 90 120

#Definition of the atom types
ntypat 2          # There are two type of atoms
znucl 41 52       # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom.


#Definition of the atoms
natom 3           # There are three atoms
natrd 2           # Reads two atoms
typat 1 2         # type 1 is Nb, type 2 is Te
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/3  2/3  1/4  # Triplet giving the REDUCED coordinate of atom 2.
                  # Note the use of fractions (remember the limited
                  # interpreter capabilities of ABINIT)

spgroup 164       # Spacegroup

#Definition of the occupation numbers
occopt 4
tsmear 0.01

#Read psp
npsp 2            # Read 2 psp files
ixc 1             # Nb is of type ixc 1. Te is of type ixc 1.
                  # LDA. Nb contains semicores.

#Definition of the planewave basis set
ecut 5.0         # Maximal kinetic energy cut-off, in Hartree

ngkpt 2 2 1       # Creates a 8x8x4 k-point grid

#Definition of the SCF procedure
nstep 250         # Maximal number of SCF cycles

#diemac 12.0      # For metals, we use the default 10^6.
nband 35          # nband=nb of electrons in unit cell/2+(20% for metals)
                  # more bands are needed with semicore states