The ABINIT Users Mailing List ( CLOSED )

["张�s" <zhangting1980323@gmail.com>]

I'm sorry for having not described my question clearly. I've attached my input files, but maybe they were filtered by e-mail system? I don't know...

I used 3 datasets to perform a phonon calculation, at a q-point which can not be covered by the GS's k-mesh(k+q not equals to k'). My first dataset is the ground state calculation(with k),  the second dataset is a non-scf single point energy calculation with k+q, and the third is the phonon calculation with q. The method follows the suggestion in "respfn_help.html". The error is that at the third step, the phonon calculation can not use the WFQ from dataset2, like this in log file:

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

 inwffil: ERROR
  The file testo_DS2_WFQ cannot be used to start the
  present calculation. It was asked that the wavefunctions be accurate, but
  at least one of the k points could not be generated from a symmetrical one.
  dksqmax=    1.835842E-05
  Action: check your wf file and k point input variables.

 leave_new : decision taken to exit ...
STOP 1
 

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

For my attachment may be filtered by something, I'll paste my input file directly in this letter, this may help in finding out the sticking point. Thanks for your patient very much !

 

my input file:

  ndtset   3
 getwfk1   0
 kptopt1   1

   nqpt1   0
 tolvrs1   4.0d-18
 rfphon1   0
 prtden1   1

 kptopt2   1
   nqpt2   1
    qpt2   0.00000000000E+00 0.00000000000E+00 0.3173E+00       
 shiftk2   0.00000000000E+00 0.00000000000E+00 0.8173E+00       
 getden2   1
   iscf2   -3
 rfphon2   0
 tolvrs2   0.0
 tolwfr2   4.0d-22

   nqpt3   1
    qpt3   0.00000000000E+00 0.00000000000E+00 0.3173E+00       
 getwfk3   1
 getwfq3   2
 kptopt3   3
 rfphon3   1
rfatpol3   2 2      #Caculating just one atom, other DDB elements will be cnstructed with 5,5's symmetry
  rfdir3   1 1 1
 tolvrs3   1.0d-9

acell 2.8345891875E+01  2.8345891875E+01  4.6284159535E+00

rprim 1.0  0.0  0.0
         0.0  1.0  0.0
         0.0  0.0  1.0

xred         -4.7289558885E-02 -2.2264737492E-01  2.5000000000E-01
              4.7289558885E-02 -2.2264737492E-01  2.5000000000E-01
              9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01
              1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01
              1.9713374186E-01 -1.1377587216E-01  2.5000000000E-01
              2.2636001049E-01 -2.3826134269E-02  2.5000000000E-01
              2.2636001049E-01   2.3826134269E-02 -2.5000000000E-01
              1.9713374186E-01  1.1377587216E-01 -2.5000000000E-01
              1.6912451528E-01  1.5232777759E-01  2.5000000000E-01
              9.2609827605E-02  2.0792127431E-01   2.5000000000E-01
              4.7289558885E-02  2.2264737492E-01 -2.5000000000E-01
             -4.7289558885E-02  2.2264737492E-01 -2.5000000000E-01
             -9.2609827605E-02  2.0792127431E-01  2.5000000000E-01
             -1.6912451528E-01  1.5232777759E-01  2.5000000000E-01
             -1.9713374186E-01  1.1377587216E-01 -2.5000000000E-01
             -2.2636001049E-01  2.3826134269E-02 -2.5000000000E-01
             - 2.2636001049E-01 -2.3826134269E-02  2.5000000000E-01
             -1.9713374186E-01 -1.1377587216E-01  2.5000000000E-01
             -1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01
             -9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01

     nqpt   1
   getwfk   1
   kptopt   3
   rfphon   1
  rfatpol   2 2
    rfdir   1 1 1
   tolvrs   1.0d-9

prtvol   1
ntypat   1
 znucl   6
 natom   20
 typat   1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
 nband   52
   ixc   1
occopt   3
tsmear   0.005
  ecut   1.0
 ngkpt   1  1  16
nshiftk  1
shiftk   0.0  0.0  0.5
  iscf   7
 nstep   1
 diemac  12.0
 diemix  0.5