[Pw_forum] About example 22

[Dal Corso Andrea]

On Fri, 2009-09-25 at 14:25 +0000, xirainbow wrote:
> Dear developers:
> 
> There are three trivial slip of example22.
> 
> 
> In the "README" file of example22:
> ONE: "2) make a band structure calculation for Pt (input=pt.band.in,
> output=pt.band.out)." 
> should be "(input=pt.nscf.in,   output=pt.nscf.out)."
> TWO:"9) make a self-consistent calculation for Pt in a tetragonal cell
> with 4 atoms  (input=pt.tet4.in, output=pt.tet4.out)."
> should be " (input=pt4.in, output=pt4.out)."
> 
Thank you. I will correct in the cvs version.



> 
> THREE: When I try to open "pt.nscf_ph.in" with PWgui, I get the follow
> error"syntax error in the input file:expecting keyword ATOMIC SPECIES,
> but read PHONON instead"
> I use espresso4.0.4. But I notice that in espresso4.1, there is
> not "pt.nscf_ph.in" file any more.
> The "pt.nscf_ph.in" is given below:
> "Pt
> Pt
>  &control
>     calculation = 'phonon'
>     restart_mode='from_scratch',
>     prefix='Pt',
>     pseudo_dir = '/home/raman/espresso-4.0.4/pseudo/',
>     outdir='/home/raman/tmp/'
>  /
>  &system
>     ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
>     lspinorb=.true.,
>     noncolin=.true.,
>     starting_magnetization=0.0,
>     occupations='smearing',
>     degauss=0.02,
>     smearing='mp',
>     ecutwfc =30.0,
>     ecutrho =250.0,
>  /
>  &electrons
>     mixing_beta = 0.7,
>     conv_thr =  1.0d-8
>  /
>  &phonon
>  xqq(1)=1.d0,
>  xqq(2)=0.d0,
>  xqq(3)=0.d0,
>  /
> ATOMIC_SPECIES
> Pt  79.90    Ptrel.RRKJ3.UPF
> ATOMIC_POSITIONS
> Pt  0.0000000   0.00000000   0.0
> K_POINTS AUTOMATIC
> 2 2 2 1 1 1"
> 
> 

The option 'phonon' is no more available in the pw.x input.
The band structure calculation is done by ph.x if needed.

Andrea





> 
> 
> -- 
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34151 Trieste (Italy)               e-mail: dalcorso at sissa.it