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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Just an other question from an other newbie: Did you used "mergeddb" on you derivative database ?

regards

PMA

On Nov 28, 2007 9:35 AM, C.H. Hu < chaohao.mse@gmail.com> wrote:

Hi,

I am sorry for not receiving any response to my problem given in previous mail. But I don't know how to sovle it? I need your help. Here, I list my input files and please help me analyze it.
============
#Calculation of the phonon and relative thermodynamic properties.

ndtset 16

#Dataset 1 : usual self-consistent calculation
getwfk1   0          # Cancel default
prtwf1    1
kptopt1   1          # Option for the automatic generation of k points,
                     # taking into account the symmetry
nqpt1     0          # Cancel default
tolvrs1   1.0d-18    # SCF stopping criterion (modify default)
rfphon1   0          # Cancel default

#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

     nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
                         # This is the default for all datasets and must
                         #  be explicitly turned off for dataset 1.

     qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt4   3.33333333E-01  0.00000000E+00  0.00000000E+00
     qpt5   0.00000000E+00  3.33333333E-01  0.00000000E+00
     qpt6   3.33333333E-01  3.33333333E-01  0.00000000E+00
     qpt7  -3.33333333E-01  3.33333333E-01  0.00000000E+00
     qpt8   0.00000000E+00  0.00000000E+00  3.33333333E-01
     qpt9   3.33333333E-01  0.00000000E+00  3.33333333E-01
    qpt10  -3.33333333E-01  0.00000000E+00  3.33333333E-01
    qpt11   0.00000000E+00  3.33333333E-01  3.33333333E-01
    qpt12   3.33333333E-01  3.33333333E-01  3.33333333E-01
    qpt13  -3.33333333E-01  3.33333333E-01  3.33333333E-01
    qpt14   0.00000000E+00 -3.33333333E-01  3.33333333E-01
    qpt15   3.33333333E-01 -3.33333333E-01  3.33333333E-01
    qpt16  -3.33333333E-01 -3.33333333E-01  3.33333333E-01

#Set 2 : Response function calculation of d/dk wave function

    iscf2   -3         # Need this non-self-consistent option for d/dk
  kptopt2   2          # Modify default to use time-reversal symmetry
  rfphon2   0          # Cancel default
  prtwf2    1
  rfelfd2   2          # Calculate d/dk wave function only
  tolvrs2   0.0        # Cancel default for d/dk
  tolwfr2   1.0d-22    # Use wave function residual criterion instead

#Set 3 : Response function calculation of Q=0 phonons and electric field pert.

  getddk3   2          # d/dk wave functions from last dataset
  prtwf3    1
  kptopt3   2          # Modify default to use time-reversal symmetry
  rfelfd3   3          # Electric-field perturbation response only

#Sets 4-16 : Finite-wave-vector phonon calculations (defaults for all datasets)

   getwfk   1          # Use GS wave functions from dataset1
   prtwf    0
   kptopt   3          # Need full k-point set for finite-Q response
   rfphon   1          # Do phonon response
  rfatpol   1 30       # Treat displacements of all atoms
    rfdir   1 1 1      # Do all directions (symmetry will be used)
   tolvrs   1.0d-8     # This default is active for sets 3-10

#######################################################################
#Common input variables

#Definition of the unit cell
     acell    1.2679409165E+01  1.1520758142E+01  1.1242837701E+01
     rprim    9.6223296015E-01 -2.4644790096E-01 -1.1563374301E-01
              5.5175718393E-03  9.9997687428E-01 -3.9758404570E-03
             -8.7166547704E-03 -3.3129370251E-03  9.9995652124E-01

#Definition of the atoms
natom 30
ntypat 3
znucl 12 14 8
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3
      xred    1.0936233532E-01  2.7718011909E-01  6.7316332582E-01
              6.5455826475E-02  7.6841788433E-01  7.0800307972E-01
              1.9157179248E-01  5.9548463011E-02  2.7845097048E-02
              1.8116415816E-01  5.3848673134E-01  2.7193218644E-02
              5.3739373418E-01  1.3291376361E-01  2.1736990774E-01
              5.2293535666E-01  6.3869106082E-01  1.9441656748E-01
              2.6800364718E-01  1.3764699309E-01  4.2821359817E-01
              2.6627519224E-01  5.0577804023E-01  4.3103292284E-01
              2.6845991583E-01  8.2050205299E-01  3.0638982082E-01
              8.9063766468E-01  7.2281988091E-01  3.2683667419E-01
              9.3454417352E-01  2.3158211567E-01  2.9199692028E-01
              8.0842820751E-01  9.4045153699E-01  9.7215490296E-01
              8.1883584183E-01  4.6151326866E-01  9.7280678136E-01
              4.6260626582E-01  8.6708623639E-01  7.8263009227E-01
              4.7706464334E-01  3.6130893918E-01  8.0558343252E-01
              7.3199635281E-01  8.6235300691E-01  5.7178640183E-01
              7.3372480776E-01  4.9422195977E-01  5.6896707717E-01
              7.3154008416E-01  1.7949794701E-01  6.9361017918E-01
              9.9635294528E-01  2.4840787771E-01  9.8852472744E-01
              7.0322123437E-01  9.2829001699E-01  2.5178681434E-01
              6.8418813602E-01  4.3065183613E-01  2.3516880456E-01
              3.6470547135E-03  7.5159212229E-01  1.1475272563E-02
              2.9677876562E-01  7.1709983013E-02  7.4821318566E-01
              3.1581186398E-01  5.6934816387E-01  7.6483119545E-01
              6.7511519840E-01  9.5424330372E-01  7.7082035214E-01
              6.8255122916E-01  3.7985119483E-01  7.7301489622E-01
              8.7237777501E-01  7.1600694061E-01  5.6492756960E-01
              3.2488480160E-01  4.5756696282E-02  2.2917964787E-01
              3.1744877083E-01  6.2014880517E-01  2.2698510379E-01
              1.2762222499E-01  2.8399305939E-01  4.3507243041E-01

#Gives the number of band, explicitely (do not take the default)
    nband   40

#Exchange-correlation functional

      ixc   3              # LDA,old Teter rational polynomial parametrization

#Definition of the planewave basis set

     ecut   15.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
    ngkpt   3  3  3
  nshiftk   1              # Use one copy of grid only (default)
   shiftk   0.0 0.0 0.0    # This gives the usual fcc Monkhorst-Pack grid

#Definition of the SCF procedure
     iscf   5          # Self-consistent calculation, using algorithm 5
    nstep   25         # Maximal number of SCF cycles
   diemac   12.0       # Although this is not mandatory, it is worth to
                       # precondition the SCF cycle. The model dielectric
                       # function used as the standard preconditioner
                       # is described in the "dielng" input variable section.
===========

C.H.

On 11/26/07, chaohao.mse@gmail.com < chaohao.mse@gmail.com > wrote:

Dear abiniters,

After perfoming the test about response functions (RF) calculations, I return to my system. But I got the follwing error information when combinning all DDB files produced from the first step calculations? How to solve this problem? I must add some calculations on other k-points? But checking the second lesson on RF2, I also find the nkpts from input DDB and transfer DDB are not equal to each other. I am a newbie of abinit code. Please give me some helps.

===============================
  read the input derivative database information
read     1 blocks from the input DDB

read the input derivative database number     2
compare the current and input DDB information
chki8 : ERROR -
  Comparing integers for variable  nkpt.
  Value from input DDB is        14 and
        from transfer DDB is        27.
  Action : check your DDBs.

leave_new : decision taken to exit ...
===============================

Regards,
C.H.

--
============================
C.H. Hu
Postdoctoral fellow
Chimie et Physico-Chimie appliquees
Institut Francais du Petrole (IFP)
Rueil-Malmaison, France
E_mail: chaohao.mse@gmail.com
============================

-- 
Pierre-Matthieu Anglade