[Pw_forum] q2r.x on rhomboheral

[Adeagbo Waheed Adeniyi]

Thank you Dr. Stefano. I will try it again.
But (ibrav=5) always ask for celldim(3)  NOT celldim(4).
I will try celldim(4) instead celldim(3) by ignoring celldim(3) it
asks for.
Thanks.

Adeagbo


Adeagbo Waheed Adeniyi wrote:


> 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 guess the problem is that ibrav=5 requires the value of celldm(4)
and
not celldm(3)

moreover the supplied value should be the same as the one used in the

scf calculation.


stefano


On Tue, 11 Oct 2005, Adeagbo Waheed Adeniyi wrote:

> 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
>>> 
>>> 
>