The ABINIT Users Mailing List ( CLOSED )

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

Dear Zhang Ting,

I agree with Matthieu, your input file works when kptopt and shiftk  
are corrected.
For an example of such calculation you might have a look at the  
Tutorial RF1, case 6,
see ~abinit/tests/tutorial/Input/trf1_6.in  , datasets 4 and 5

Xavier


On 18 Nov 2006, at 17:42, 张渟 wrote:

> 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