[Pw_forum] About example 22

[xirainbow]

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)."

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"


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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