The ABINIT Users Mailing List ( CLOSED )

[spizzinato@icp.csic.es]

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.