The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Sara,

After a quick look in your log file, it seems that


gtblk9 : Unable to find block corresponding to the following specifications :
Type (rfmeth) =  1
ider qphon(3)         qphnrm   rfphon rfelfd rfstrs
1  0.50  0.50  0.50  1.00      1      0      0
2 -0.50 -0.50 -0.50  1.00      1      0      0

is the problem. With the grid of k points you want (your input file)

#!Wavevector grid number 2
   ng2qpt   4 4 4  ! sample the BZ up to ngqpt2
  ngrid  4         ! number of grids of increasing size
  q2shft   0.5  0.5  0.5

you need to provide many different q points in the DDB. It is likely
that you have not filled this DDB file with all the q points that are needed.
Unfortunately, ANADDB does not list the set of q points it expects : you have
to list them by hand, and run the corresponding ABINIT(response function)
calculations, to fill this DDB ...

There is no tutorial (yet) about ANADDB, but there are plenty of examples,
in the automatic test directory Test_v2, provided with the package.
Please, see the README in that directory, and the input files t*.in for
tests 13 to 39. Try to run them and examine the output files.

If you still have troubles, come back to the forum ...

Xavier







spizzinato@icp.csic.es wrote:
> Dear Xavier and Nicola, thanks to answer me.
>
> I send the output file and the log file too. As you can see there's no 
> problem with the read of the
> tempermin and temperinc variables. I think the problem is with the bloks I 
> merged with mrgddb but I
> can't understand what rftyp does mean (see the log file).
>
> Thank you very much.
>
> Sara Pizzinato PhD student Instituto de Catálisis y Petroleoquímica - CSIC 
> c/Marie Curie, 2 28049
> Campus de Cantoblanco - MADRID Spain
>
>
>
> OUTPUT FILE -outvars9: echo values of input variables ----------------------
>
> Flags : dieflag         1 thmflag         1 Miscellaneous information : asr   
>       1 chneut
> 2 Frequency information : nfreq         1 frmin         0.00000000E+00 frmax  
>        1.00000000E+01
>  Thermal information : nchan      1250 nwchan         5 dostol         
> 2.50000000E-01 thmtol
> 6.00000000E-02 ntemper        10 temperinc         5.00000000E+00 tempermin         3.00000000E+02 
> Description of grid 2 : ng2qpt        12        12        12 ngrids         4 q2shft
> 5.00000000E-01  5.00000000E-01  5.00000000E-01 First list of wavevector 
> (reduced coord.) : nph1l
> 3 qph1l 0.00000000E+00  0.00000000E+00  0.00000000E+00    1.000E+00 
> 5.00000000E-01  5.00000000E-01
> 5.00000000E-01    1.000E+00 2.50000000E-01  2.50000000E-01  2.50000000E-01    
> 1.000E+00 Second list
> of wavevector (cart. coord.) : nph2l         1 qph2l 0.00000000E+00  
> 0.00000000E+00  1.00000000E-01
> 0.000E+00
>
> ================================================================================
>
> read the DDB information and perform some checks
>
> -begin at tcpu      0.014  and twall      0.037 sec
>
> Real(R)+Recip(G) space primitive vectors, cartesian coordinates 
> (Bohr,Bohr^-1): R(1)=  0.0000000
> 5.3000000  5.3000000  G(1)= -0.0943396  0.0943396  0.0943396 R(2)=  5.3000000 
>  0.0000000  5.3000000
> G(2)=  0.0943396 -0.0943396  0.0943396 R(3)=  5.3000000  5.3000000  0.0000000 
>  G(3)=  0.0943396
> 0.0943396 -0.0943396 Unit cell volume ucvol=  2.9775400E+02 bohr^3 Angles 
> (23,13,12)=
> 6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees Now the whole DDB is 
> in central memory
>
> ================================================================================
>
> Dielectric Tensor and Effective Charges
>
> -begin at tcpu      0.021  and twall      0.045 sec
>
> anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose 
> the ASR on the
> effective charges
>
> The violation of the charge neutrality conditions by the effective charges is 
> as follows : atom
> electric field displacement     direction 1               1       -2.740358   
>      0.000000 1
> 2        0.000000        0.000000 1               3        0.000000        
> 0.000000 2
> 1        0.000000        0.000000 2               2       -2.740358        
> 0.000000 2
> 3       -0.000000        0.000000 3               1       -0.000000        
> 0.000000 3
> 2       -0.000000        0.000000 3               3       -2.740358        
> 0.000000
>
> Effective charge tensors after imposition of the charge neutrality, and 
> eventual restriction to
> some part : atom    displacement 1         1    2.283455E+00   -8.961274E-15  
>  -1.690657E-16 1
> 2   -8.764290E-15    2.283455E+00    1.690657E-16 1         3    8.764290E-15 
>    8.961274E-15
> 2.283455E+00 2         1   -2.283455E+00    8.961274E-15    1.690657E-16 2    
>      2
> 8.764290E-15   -2.283455E+00   -1.690657E-16 2         3   -8.764290E-15   
> -8.961274E-15
> -2.283455E+00 Now, the imaginary part of the dynamical matrix is zeroed
>
> ================================================================================
>
> Treat the first list of vectors
>
> -begin at tcpu      0.022  and twall      0.046 sec
>
> Phonon wavevector (reduced coordinates) :  0.00000  0.00000  0.00000 Phonon energies in Hartree : 
> 0.000000E+00  0.000000E+00  0.000000E+00  1.205779E-03  1.205779E-03 1.205779E-03 Phonon
> frequencies in cm-1    : -  0.000000E+00  0.000000E+00  0.000000E+00  
> 2.646379E+02  2.646379E+02 -
> 2.646379E+02
>
> Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.) 
> Symmetry characters of
> vibration mode #   1 degenerate with vibration modes #   2 to    3 3.0 -1.0 
> -1.0 -1.0  0.0  0.0
> -0.0 -0.0  0.0 -0.0  0.0 -0.0  1.0  1.0 -1.0 -1.0 -1.0  1.0 -1.0  1.0 -1.0  
> 1.0  1.0 -1.0 Symmetry
> characters of vibration mode #   4 degenerate with vibration modes #   5 to   
>  6 3.0 -1.0 -1.0 -1.0
> -0.0  0.0  0.0 -0.0 -0.0 -0.0  0.0  0.0  1.0  1.0 -1.0 -1.0 -1.0  1.0 -1.0  
> 1.0 -1.0  1.0  1.0 -1.0
>
>
> Phonon wavevector (reduced coordinates) :  0.50000  0.50000  0.50000 Phonon energies in Hartree : 
> -2.042945E-07 -2.018416E-07 -1.869058E-07 -8.048343E-08 -7.904647E-08 -7.008910E-08 Phonon
> frequencies in cm-1    : - -4.483747E-02 -4.429912E-02 -4.102109E-02 
> -1.766407E-02 -1.734869E-02 -
> -1.538278E-02
>
> Phonon wavevector (reduced coordinates) :  0.25000  0.25000  0.25000 Phonon energies in Hartree : 
> 2.382401E-04  2.382401E-04  5.741951E-04  1.161422E-03  1.161422E-03 1.243915E-03 Phonon
> frequencies in cm-1    : -  5.228765E+01  5.228765E+01  1.260213E+02  
> 2.549026E+02  2.549026E+02 -
> 2.730079E+02
>
> ================================================================================
>
> Treat the second list of vectors
>
> -begin at tcpu      0.028  and twall      0.053 sec
>
> Phonon at Gamma, with non-analyticity in the direction (cartesian 
> coordinates)  0.00000  0.00000
> 1.00000 Phonon energies in Hartree : 0.000000E+00  0.000000E+00  0.000000E+00 
>  1.205779E-03
> 1.205779E-03 1.222181E-03 Phonon frequencies in cm-1    : -  0.000000E+00  
> 0.000000E+00
> 0.000000E+00  2.646379E+02  2.646379E+02 -  2.682376E+02
>
> Mode effective charges Mode number.     x               y               z     
>        length 1
> 0.000          -0.000           0.000           0.000 2           0.000       
>    -0.000
> -0.000           0.000 3          -0.000          -0.000           0.000      
>      0.000 4
> 2.981           0.000          -1.236           3.227 5          -0.000       
>     3.227
> 0.000           3.227 6           1.236          -0.000           2.981       
>     3.227
>
> Oscillator strengths (in a.u. ; 1 a.u.=0.342036 m3/s2) Mode number.       xx  
>         yy
> zz          xy          xz          yz ;   1     Real    8.0984E-20  
> 1.7193E-33  5.5661E-30
> -1.1800E-26  6.7139E-25 -9.7824E-32 ;         Imag    0.0000E+00  0.0000E+00  
> 0.0000E+00
> 0.0000E+00  0.0000E+00 -0.0000E+00 ;   2     Real    4.7068E-29  5.5653E-30  
> 2.4629E-34 -1.6185E-29
> -1.0767E-31  3.7023E-32 ;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  
> 0.0000E+00
> 0.0000E+00  0.0000E+00 ;   3     Real    4.9439E-29  5.0386E-40  8.0987E-20  
> 1.5783E-34 -2.0010E-24
> -6.3879E-30 ;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00 
> -0.0000E+00
> -0.0000E+00 ;   4     Real    6.7585E-05  4.9278E-17  1.1621E-05  5.7710E-11 
> -2.8025E-05
> -2.3930E-11 ;         Imag    0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  
> 0.0000E+00
> 0.0000E+00 ;   5     Real    2.1675E-22  7.9205E-05  3.3457E-16 -1.3103E-13 
> -2.6929E-19  1.6279E-10
>  ;         Imag    0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00 -0.0000E+00 
>  0.0000E+00 ;   6
> Real    1.1621E-05  2.8529E-16  6.7585E-05 -5.7579E-11  2.8025E-05 
> -1.3886E-10 ;         Imag
> 0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00 -0.0000E+00
>
> Electronic dielectric tensor 83.94063938      0.00000000      0.00000000 
> 0.00000000     83.94063938
> 0.00000000 0.00000000      0.00000000     83.94063938
>
> Full dielectric tensor at frequency  0.0000E+00 Hartree 8.62398060E+01  
> 2.95387704E-13
> -5.32364131E-09 2.95387704E-13  8.62398060E+01  3.11284542E-13 
> -5.32364131E-09  3.11284542E-13
> 8.62398060E+01
>
>
> Generalized Lyddane-Sachs-Teller relation at zero frequency : Direction
> Dielectric constant 0.00000   0.00000   0.10000    8.62398060E+01
>
> ================================================================================
>
> +Total cpu time      0.032  and wall time      0.056 sec
>
> anaddb : the run completed succesfully.
>
>
>
> LOG FILE
>
>
> Read the input file
>
> -begin at tcpu      0.000  and twall      0.001 sec inprep8 : open file 
> t30gafhiddb inprep8 :
> nband(1)=          10 occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01 
> 0.20000000000000D+01  0.00000000000000D+00  0.00000000000000D+00 0.00000000000000D+00
> 0.00000000000000D+00  0.00000000000000D+00 0.00000000000000D+00 instrng :    
> 71 lines of input have
> been read will read the inputs completely read the inputs completely
>
> ================================================================================
>
> -outvars9: echo values of input variables ----------------------
>
> Flags : dieflag         1 thmflag         1 Miscellaneous information : asr   
>       1 chneut
> 2 Frequency information : nfreq         1 frmin         0.00000000E+00 frmax  
>        1.00000000E+01
>  Thermal information : nchan      1250 nwchan         5 dostol         
> 2.50000000E-01 thmtol
> 6.00000000E-02 ntemper        10 temperinc         5.00000000E+00 tempermin         3.00000000E+02 
> Description of grid 2 : ng2qpt        12        12        12 ngrids         4 q2shft
> 5.00000000E-01  5.00000000E-01  5.00000000E-01 First list of wavevector 
> (reduced coord.) : nph1l
> 3 qph1l 0.00000000E+00  0.00000000E+00  0.00000000E+00    1.000E+00 
> 5.00000000E-01  5.00000000E-01
> 5.00000000E-01    1.000E+00 2.50000000E-01  2.50000000E-01  2.50000000E-01    
> 1.000E+00 Second list
> of wavevector (cart. coord.) : nph2l         1 qph2l 0.00000000E+00  
> 0.00000000E+00  1.00000000E-01
> 0.000E+00
>
> ================================================================================
>
>
> isfile : WARNING - Finds that output file t30gfhianaddb.out already exists. 
> new name
> assigned:t30gfhianaddb.outA
>
> read the DDB information and perform some checks
>
> -begin at tcpu      0.014  and twall      0.037 sec
>
> Unit cell volume ucvol=  2.9775400E+02 bohr^3 Angles (23,13,12)=  
> 6.00000000E+01  6.00000000E+01
> 6.00000000E+01 degrees symatm: atom number    1 is reached starting at atom 1 
>  1  1  1  1  1  1  1
> 1  1  1  1  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  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
>
>
> rdddb9 : read     5 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 : found symmetry  13 preserves 
> q symq3 : found
> symmetry   13 + TimeReversal preserves q symq3 : found symmetry  14 preserves 
> q symq3 : found
> symmetry   14 + TimeReversal preserves q symq3 : found symmetry  15 preserves 
> q symq3 : found
> symmetry   15 + TimeReversal preserves q symq3 : found symmetry  16 preserves 
> q symq3 : found
> symmetry   16 + TimeReversal preserves q symq3 : found symmetry  17 preserves 
> q symq3 : found
> symmetry   17 + TimeReversal preserves q symq3 : found symmetry  18 preserves 
> q symq3 : found
> symmetry   18 + TimeReversal preserves q symq3 : found symmetry  19 preserves 
> q symq3 : found
> symmetry   19 + TimeReversal preserves q symq3 : found symmetry  20 preserves 
> q symq3 : found
> symmetry   20 + TimeReversal preserves q symq3 : found symmetry  21 preserves 
> q symq3 : found
> symmetry   21 + TimeReversal preserves q symq3 : found symmetry  22 preserves 
> q symq3 : found
> symmetry   22 + TimeReversal preserves q symq3 : found symmetry  23 preserves 
> q symq3 : found
> symmetry   23 + TimeReversal preserves q symq3 : found symmetry  24 preserves 
> q symq3 : found
> symmetry   24 + 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   5 preserves q symq3 : found symmetry   9 preserves q symq3 : 
> found symmetry  14
> preserves q symq3 : found symmetry  20 preserves q symq3 : found symmetry  23 
> preserves q symq3 :
> found symmetry   1 preserves q symq3 : found symmetry  23 preserves q Now the 
> whole DDB is in
> central memory gtblk9 : enter gtblk9 gtblk9 : COMMENT - The blok     1 with 
> type 0, does not match
> the requirement rftyp= 1. gtblk9 : COMMENT - The blok     2 with type 4, does 
> not match the
> requirement rftyp= 1. gtblk9 : found blok number     3 agree with 
> specifications
>
> ================================================================================
>
> Dielectric Tensor and Effective Charges
>
> -begin at tcpu      0.021  and twall      0.045 sec The Gamma block is :      
> 3
>
> 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 8.394064E+01    3.022755E-13    3.022755E-13 3.022755E-13   
>  8.394064E+01
> 3.022755E-13 3.022755E-13    3.022755E-13    8.394064E+01
>
> Effectives Charges atom    1    2.283455E+00   -8.738809E-15    8.738809E-15 
> -8.928085E-15
> 2.283455E+00    8.953354E-15 -2.005864E-16    2.005864E-16    2.283455E+00 
> atom    2
> -2.283455E+00    8.738809E-15   -8.738809E-15 8.928085E-15   -2.283455E+00   -8.953354E-15 
> 2.005864E-16   -2.005864E-16   -2.283455E+00 asria9 : imposition of the ASR for the interatomic
> forces.
>
> ================================================================================
>
> Treat the first list of vectors
>
> -begin at tcpu      0.022  and twall      0.046 sec gtblk9 : enter gtblk9 
> gtblk9 : COMMENT - The
> blok     1 with type 0, does not match the requirement rftyp= 1. gtblk9 : 
> COMMENT - The blok     2
> with type 4, does not match the requirement rftyp= 1. gtblk9 : found blok 
> number     3 agree with
> specifications asria9 : imposition of the ASR for the interatomic forces. anaddb    : enter phfrq3 
> -begin at tcpu      0.022  and twall      0.047 sec in anaddb with start phfrq3 anaddb    : enter
> prtph3 -begin at tcpu      0.024  and twall      0.048 sec
>
> phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 0.00 0.00 1.00 
> 0.000000E+00  0.000000E+00  0.000000E+00  1.205779E-03  1.205779E-03 1.205779E-03
>
> Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.) 
> Symmetry characters of
> vibration mode #   1 degenerate with vibration modes #   2 to    3 3.0 -1.0 
> -1.0 -1.0  0.0  0.0
> -0.0 -0.0  0.0 -0.0  0.0 -0.0  1.0  1.0 -1.0 -1.0 -1.0  1.0 -1.0  1.0 -1.0  
> 1.0  1.0 -1.0 Symmetry
> characters of vibration mode #   4 degenerate with vibration modes #   5 to   
>  6 3.0 -1.0 -1.0 -1.0
> -0.0  0.0  0.0 -0.0 -0.0 -0.0  0.0  0.0  1.0  1.0 -1.0 -1.0 -1.0  1.0 -1.0  
> 1.0 -1.0  1.0  1.0 -1.0
>  gtblk9 : enter gtblk9 gtblk9 : COMMENT - The blok     1 with type 0, does 
> not match the
> requirement rftyp= 1. gtblk9 : COMMENT - The blok     2 with type 4, does not 
> match the requirement
> rftyp= 1. gtblk9 : COMMENT - The blok     3 with gamma(1)= 0, does not match 
> the requirement
> blkgam= 1. gtblk9 : COMMENT - The blok     4 does not match the requirement of q along idir= 1 
> 2.5000000000E-01    1.0000E+00    5.0000000000E-01    1.0000E+00 gtblk9 : COMMENT - The blok     4 
> does not match the requirement of q along idir= 2 2.5000000000E-01    1.0000E+00
> 5.0000000000E-01    1.0000E+00 gtblk9 : COMMENT - The blok     4 does not 
> match the requirement of
> q along idir= 3 2.5000000000E-01    1.0000E+00    5.0000000000E-01    
> 1.0000E+00 gtblk9 : COMMENT -
>  The blok     5 does not match the requirement of q along idir= 1 
> 2.5000000000E-01    1.0000E+00
> 5.0000000000E-01    1.0000E+00 gtblk9 : Unable to find block corresponding to 
> the following
> specifications : Type (rfmeth) =  1 ider qphon(3)         qphnrm   rfphon 
> rfelfd rfstrs 1  0.50
> 0.50  0.50  1.00      1      0      0 2 -0.50 -0.50 -0.50  1.00      1      0 
>      0 asria9 :
> imposition of the ASR for the interatomic forces. anaddb    : enter phfrq3 
> -begin at tcpu
> 0.025  and twall      0.050 sec in anaddb with start phfrq3 anaddb    : enter 
> prtph3 -begin at tcpu
> 0.026  and twall      0.050 sec
>
> phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.50 0.50 0.50 1.00 
> -2.042945E-07 -2.018416E-07 -1.869058E-07 -8.048343E-08 -7.904647E-08 -7.008910E-08 gtblk9 : enter
> gtblk9 gtblk9 : COMMENT - The blok     1 with type 0, does not match the requirement rftyp= 1. 
> gtblk9 : COMMENT - The blok     2 with type 4, does not match the requirement rftyp= 1. gtblk9 :
> COMMENT - The blok     3 with gamma(1)= 0, does not match the requirement 
> blkgam= 1. gtblk9 : found
> blok number     4 agree with specifications asria9 : imposition of the ASR 
> for the interatomic
> forces. anaddb    : enter phfrq3 -begin at tcpu      0.026  and twall      
> 0.051 sec in anaddb with
> start phfrq3 anaddb    : enter prtph3 -begin at tcpu      0.028  and twall    
>   0.052 sec
>
> phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.25 0.25 0.25 1.00 
> 2.382401E-04  2.382401E-04  5.741951E-04  1.161422E-03  1.161422E-03 1.243915E-03
>
> ================================================================================
>
> Treat the second list of vectors
>
> -begin at tcpu      0.028  and twall      0.053 sec gtblk9 : enter gtblk9 
> gtblk9 : COMMENT - The
> blok     1 with type 0, does not match the requirement rftyp= 1. gtblk9 : 
> COMMENT - The blok     2
> with type 4, does not match the requirement rftyp= 1. gtblk9 : found blok 
> number     3 agree with
> specifications asria9 : imposition of the ASR for the interatomic forces.
>
> phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 0.00 1.00 0.00 
> 0.000000E+00  0.000000E+00  0.000000E+00  1.205779E-03  1.205779E-03 1.222181E-03 anaddb : the
> frequency-dependent dielectric tensor (and also once more the phonons at 
> gamma - without
> non-analytic part )
>
> The frequency-dependent dielectric tensor
>
> phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 0.00 0.00 0.00 
> 0.000000E+00  0.000000E+00  0.000000E+00  1.205779E-03  1.205779E-03 1.205779E-03
>
> Electronic dielectric tensor 83.94063938      0.00000000      0.00000000 
> 0.00000000     83.94063938
> 0.00000000 0.00000000      0.00000000     83.94063938
>
>
> Generalized Lyddane-Sachs-Teller relation at zero frequency : Direction
> Dielectric constant 0.00000   0.00000   0.10000    8.62398060E+01
>
> ================================================================================
>
> +Total cpu time      0.032  and wall time      0.056 sec
>
> anaddb : the run completed succesfully.