[Pw_forum] q2r.x on rhomboheral

[Adeagbo Waheed Adeniyi]

Thank you  Dr Stefano,
It is the first time I encounter the error when I execute q2r.x in
particular for Rhombohedral structure which I am doing for the first
time.
I didn't have any problem with other systems (cubic/fcc) I have calculated so far.

Whenever I supplied any value for celldim(3) for Rhombohedral (ibrav=5)
I always get the following when I execute kpoint.x for 2x2x2, 
========================
     4
     1   0.0000000  0.0000000  0.0000000   1.00
     2   0.3535534 -0.2041241  0.2886751   3.00
     3   0.3535534  0.2041241  0.5773503   3.00
     4   0.0000000  0.0000000  0.8660254   1.00
===========================================
These are the set of values I used as q-vectors in the calculation of
phonons.
May be my input file is wrong. I have no idea
===============
&CONTROL
                  calculation = 'phonon' ,
                 restart_mode = 'from_scratch' ,
                       outdir = 'tmp/' ,
                   pseudo_dir = '/home4/hes11/hes110/espresso/pseudo/'
,
                       prefix = 'bi' ,
                      tstress = .true. ,
                      tprnfor = .true. ,
  /
  &SYSTEM
                        ibrav = 5,
                    celldm(1) = 8.9263,celldm(4)=0.53954
                          nat = 2,
                         ntyp = 1,
                      ecutwfc = 80.0 ,
                      ecutrho = 360.0 ,
                      occupations='smearing'
                      degauss = 0.02,
                      smearing = 'fermi-dirac'
                      nspin = 1,
                      starting_magnetization(1) = 0.0
  /
  &ELECTRONS
             electron_maxstep = 60,
                     conv_thr = 1.0D-7 ,
                  startingpot = 'atomic' ,
                  startingwfc = 'random' ,
                  mixing_mode = 'plain' ,
              diagonalization = 'david' ,
/
  &phonon
     xqq(1) = 0.3535534, xqq(2) =-0.2041241, xqq(3) =0.2886751
/
ATOMIC_SPECIES
    Bi  208.98038 Bi.pbe_nc.UPF
ATOMIC_POSITIONS crystal
Bi       0.249929420   0.249929420   0.249929420
Bi       0.750070580   0.750070580   0.750070580
K_POINTS automatic
   16 16 16      1 1 1
================================================================

> Message: 2
> Date: Mon, 10 Oct 2005 13:48:37 +0200 (MESZ)
> From: Adeagbo Waheed Adeniyi <adeagbo at thp.Uni-Duisburg.DE>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] q2r.x on rhomboheral
> Reply-To: pw_forum at pwscf.org
>
> Dear PWSCF user,
>
> I came across the error message below  while running q2r.x for
> rhomboheral structure of Bi after I have completed all the phonon
> calculations.
>
> ======================================================
> nqs=            1
>  q=   0.00000000  0.00000000  0.00000000
>   reading dyn.mat. from file
>  dyn3
>
>   nqs=            6
>  q=   0.35355340  0.20412410  0.57735030
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from init : error #         1
>      q not allowed
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> =================================================
>
> I generated 2x2x2 grids of k-points using the k.points.x utililty by
> suppliying celldm(3) = 1.00 . I obtained these set of 4 k-points
>
>     1   0.0000000  0.0000000  0.0000000   1.00
>     2   0.3535534 -0.2041241  0.2886751   3.00
>     3   0.3535534  0.2041241  0.5773503   3.00
>     4   0.0000000  0.0000000  0.8660254   1.00
>
>
> which I used as q-vectors in the phonon calculation.
>
> I will appreciate any help to  the problem.
>
>
> Thanks

> --__--__--
>
> Message: 4
> Date: Mon, 10 Oct 2005 14:01:08 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] q2r.x on rhomboheral
> Reply-To: pw_forum at pwscf.org
>
> Are you specifying the grid 2x2x2 in the q2r.x input file ?
> is the value of celldm(3)=1.0 appropriate for your crystal structure ?
> stefano
>
> Adeagbo Waheed Adeniyi wrote:
>
>> Dear PWSCF user,
>>
>> I came across the error message below  while running q2r.x for
>> rhomboheral structure of Bi after I have completed all the phonon
>> calculations.
>>
>> ======================================================
>> nqs=            1
>>  q=   0.00000000  0.00000000  0.00000000
>>   reading dyn.mat. from file
>>  dyn3
>>
>>   nqs=            6
>>  q=   0.35355340  0.20412410  0.57735030
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>      from init : error #         1
>>      q not allowed
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>
>>      stopping ...
>>
>> =================================================
>>
>> I generated 2x2x2 grids of k-points using the k.points.x utililty by
>> suppliying celldm(3) = 1.00 . I obtained these set of 4 k-points
>>
>>     1   0.0000000  0.0000000  0.0000000   1.00
>>     2   0.3535534 -0.2041241  0.2886751   3.00
>>     3   0.3535534  0.2041241  0.5773503   3.00
>>     4   0.0000000  0.0000000  0.8660254   1.00
>>
>>
>> which I used as q-vectors in the phonon calculation.
>>
>> I will appreciate any help to  the problem.
>>
>>
>> Thanks
>>
>>