[Pw_forum] About missing q-points in q2r.in

[Bipul Rakshit]

HI Mozahar,
Depending upon your structure and your nq's values, while running ph.x
, it will show you, how many dynamical matrix it going to form. (see
*.dyn0)

If the programme get intrupt in the middle, and if it didnt form the
required no. of dynamical matrix and after that if you run q2r.x then
it shows these types of error.

Just see your *.dyn0 file, and see how many point it contain (e.g. if
it contain 8 points), then you must get *.dyn1, *.dyn2 .... *.dyn8

cheers

On 9/9/09, Mozahar Ali <mozaharphysics25 at yahoo.com> wrote:
> Dear all users,I have run elph.out successfully but while i am going to run
> q2r.in an error messege is found i.e  from init : error # 1
>> > missing q-point(s)!
>> > stopping ...
> Does anyone could tell me how to avoid this error ?
>
> Thanks in advance
> Here my input files under yours consideration.
> scf input&control
>     prefix='BC3'
>     restart_mode='from_scratch',
>     calculation = 'scf'
>     pseudo_dir = '/home/nahid/espresso-4.0.4/pseudo/'
>     outdir='/home/nahid/Mozahar/bc3ph/tmp/'
>     tprnfor=.true.
>     tstress = .true.
>  /
>  &system
>     ibrav= 6, a=3.530109,  c=3.895778, nat=8, ntyp= 2,
>     ecutwfc =50.0, ecutrho =400.0,
>     occupations='smearing', smearing='m-v',degauss =0.02,
>  /
>  &electrons
>    diagonalization= 'cg' ,
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
> B  10.81000   B.pw91-n-van_ak.UPF
> C  12.0107    C.pw91-van_ak.UPF
> ATOMIC_POSITIONS {crystal}
>   B      0.50000000     0.0000000      0.5000000
>   B      0.00000000    -0.5000000     -0.5000000
>   C      0.00000000     0.0000000      0.0000000
>   C      0.25000000     0.2500000      0.2290000
>   C     -0.25000000    -0.2500000      0.2290000
>   C      0.25000000    -0.2500000     -0.2290000
>   C     -0.25000000     0.2500000     -0.2290000
>   C      0.50000000     0.5000000      0.0000000
> K_POINTS automatic
> 6 6 6 0 0 0
> scf.fit input
> &control
>     calculation ='scf'
>     restart_mode='from_scratch',
>     prefix='BC3'
>     pseudo_dir = '/home/nahid/espresso-4.0.4/pseudo/'
>     outdir='/home/nahid/Mozahar/bc3ph/tmp/'
>  /
>  &system
>     ibrav= 6, a=3.530109,  c=3.895778, nat=8, ntyp= 2,
>     ecutwfc =50.0, ecutrho =400.0,
>     occupations='smearing', smearing='m-v',degauss =0.02,
>     la2F = .true.,
>  /
>  &electrons
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
> B  10.81000   B.pw91-n-van_ak.UPF
> C  12.0107    C.pw91-van_ak.UPF
> ATOMIC_POSITIONS {crystal}
>   B      0.50000000     0.0000000      0.5000000
>   B      0.00000000    -0.5000000     -0.5000000
>   C      0.00000000     0.0000000      0.0000000
>   C      0.25000000     0.2500000      0.2290000
>   C     -0.25000000    -0.2500000      0.2290000
>   C      0.25000000    -0.2500000     -0.2290000
>   C     -0.25000000     0.2500000     -0.2290000
>   C      0.50000000     0.5000000      0.0000000
> K_POINTS automatic
> 12 12 12 0 0 0
> elph.input
>  Electron-phonon coefficients for BC3
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='BC3',
>   fildvscf='BC3dv',
>   amass(1)=10.810,
>   amass(2)=12.0107
>   outdir='/home/nahid/Mozahar/bc3ph/tmp/'
>   fildyn='BC3.dyn',
>   recover=.false.,
>   elph=.true.,
>   trans=.true.,
>   ldisp=.true.
>   nq1=3, nq2=3, nq3=3,
> Mozahar
> Department of physics,Rajshahi University, Rajshahi Bangladesh.
>
>
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-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India