[Pw_forum] Re: matdyn error

[Eduardo Ariel Menendez P]

Hello,
I sent the following request one week ago, and have no answer.  I would
appreciate any help.
Thanks
Eduardo

On Sat, 12 Mar 2005, Eduardo Ariel Menendez P wrote:

>
> Hello,
> I have calculated a phonon band diagram using a 5x5x1 q-points mesh. It is
> slightly different from a published one that was calculated using the
> force-constants method using in 1x1x1 supercell (i.e., no supercell at
> all). Then, in order to compare, I tried to calculate the phonon band
> with ESPRESSO 2.1.2 using a 1x1x1
> q-point mesh (i.e. only gamma point.) I generated the force constants
> file, which heads
>
> tisic111.fc
>   3   12  4  5.7778399  0.0000000  5.7640220  0.0000000  0.0000000  0.0000000
>            1  'Ti '    43624.5074822987
>            2  'Si '    25596.2050112520
>            3  'C  '    10946.2315865854
>     1    1      0.0000000      0.0000000      0.0000000
>     2    1      0.0000000      0.0000000      2.8820110
>     3    1      0.5000005      0.2886748      0.7810250
>     4    1     -0.0000005      0.5773506      3.6630360
>     5    1     -0.0000005      0.5773506      4.9829970
>     6    1      0.5000005      0.2886748      2.1009860
>     7    2      0.0000000      0.0000000      1.4410055
>     8    2      0.0000000      0.0000000      4.3230165
>     9    3     -0.0000005      0.5773506      0.4161624
>    10    3      0.5000005      0.2886748      3.2981734
>    11    3      0.5000005      0.2886748      5.3478596
>    12    3     -0.0000005      0.5773506      2.4658486
>  F
>    1   1   1
>    1   1   1   1
>    1   1   1   2.71801440000E-01
> .....etc
>
> and then run matdyn with the input
>
>  &input
>     asr=.true.,dos=.false.,ntyp=3,
>     amass(1)=47.8671,
>     amass(2)=28.0855,
>     amass(3)=12.01078,
>     flfrc='tisic111.fc', flfrq='tisic.freq'
>  /
>  459
> 0.000    0.000    0.000
> 0.000    0.000    0.00510295
> ....etc
>
> and matdyn stops with this error
>
>   0.900000000000000
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from frc_blk : error #         1
>      wrong total_weight
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> 2
>
> What happens here? I tried with the example 06 (AlAs) and only gamma
> point, and it works. I also tried to specify a general lattice with
> ibrav=14, that is, changing the first line of the force-constant file as
> follows
>
>   3   12 14  5.7778399  1.0000000  5.7640220  1.0000000  1.0000000 -0.5000000
> instead of
>   3   12  4  5.7778399  0.0000000  5.7640220  0.0000000  0.0000000  0.000000
>
> In this case I found a different error in matdyn:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from q_gen : error #         1
>       probably nr1,nr2,nr3 too small
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> 2
>
>
> Thanks,
> Eduardo
>
>
> Eduardo A. Menendez Proupin
> Department of Physics
> Faculty of Science
> University of Chile
> Las Palmeras 3425
> Ñuñoa, Santiago
> Chile
> Phone: 56+2+678 74 11
> http://fisica.ciencias.uchile.cl/~emenendez/
>