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[Y X WANG <wyxabinit@yahoo.com>]

Dear Zhu,

 

In your calculation, the 2nd DATASET(d/dk calculation), the calculation was converged within 60 steps?

 

BEST

 

WANG

zfhou@mail.edu.cn wrote:

> Dear abinit users,
>
> I have tried to calculate the dielectric tensor of HfO2 with tetragonal structure containing 12 atoms or 6 atoms, using Hartwigsen-Goedecker-Hutter LDA psp for Hf and O. In my calculation, the cutoff energy is 35 Ha and the k-point mesh is 7 x 7 x 5. However the warning "The dynamical matrix was incomplete : phonon frequencies may be wrong ..." occured in output file. Except the increasment of cutoff energy, k-points and convergence tolerance, is there any other rule-of thumb to get rid of this warning?
>
> I have tested to increase the k-point mesh and convergence tolerance, this warning can't be removed.
>
> In addtion, I have used the same pseduopotentials and cutoff energy to calculate the cubic HfO2. Although I got a larger dielectric tensor than the values in PRB69,184301(2004)(G.-M.Rignanese, et al), there was no such waning in the
>  calculation.
>
> Your suggestions and helps will be greatly appreciated!
> zhufeng
>
> ----------input file for tetragonal HfO2--------
> ndtset 3
>
> #Ground state calculation
> kptopt1 1 
> tolvrs1 1.0d-18 
> iscf1 5 
>
> #Response Function calculation : d/dk
> rfelfd2 2 
> rfdir2 1 1 1 
> nqpt2 1
> qpt2 0.0 0.0 0.0 
>
> getwfk2 -1 
> kptopt2 2 
> iscf2 -3 
> tolwfr2 1.0d-18
>
> #Response Function calculation : electric field perturbation and phonons
> rfphon3 1 
> rfatpol3 1 2 
> rfelfd3 3 
> rfdir3 1 1 1 
>
> nqpt3 1
> qpt3 0.0 0.0 0.0 
>
> getwfk3 -2 
> getddk3 -1 
>
> kptopt3 2 
> tolvrs3 1.0d-10
> iscf3 5 
>
> #Definition of the unit cell
> acell 6.7261613019E+00 6.7261613019E+00 9.7644094669E+00 
> angdeg 90.0 90.0 90.0 
>
> #Definition of the atom types
> spgroup 137
> ntypat 2 
> znucl 72 8 
> natom 6 
> typat 2*1 4*2 
> xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 5.0000000000E-01 5.000000!
>  0000E-01
>  5.0000000000E-01
> 0.0000000000E+00 5.0000000000E-01 1.9835156639E-01
> 0.0000000000E+00 5.0000000000E-01 6.9835156639E-01
> 5.0000000000E-01 0.0000000000E+00 -1.9835156639E-01
> 5.0000000000E-01 0.0000000000E+00 3.0164843361E-01
>
> #Definition of the k-point grid 
> ngkpt 7 7 5 
>
> #Definition of the SCF procedure
> ecut 35.0 
> nstep 60 
> diemac 3.0 
> nband 60
> ixc 2 
> ----------------------END-------------------------------------

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