[Pw_forum] problem in band structure calculation.

[pranay biswas]

Hi QE Users
Im trying to calculate band structure of simple cubic calcium titanate. the
potential is generated with psudotype=1. scf and bands calculation is ok
but there is a warning at output of bs.in i.e input file of bands [
WARNING: atomic wfc #  2 for atom type 3 has zero norm] . And ultimately
the band structure that i found not match with reported structure.can
anyone help me what mistake i have done? the input files  I used are-

 &CONTROL

    calculation='scf',

    verbosity ='high',

    restart_mode='from_scratch',

    prefix='CT3'

    pseudo_dir = '/home/alodutta/espresso5.3/potential/',

    outdir='./'

    tstress=.true.

/

&SYSTEM

    ibrav=1,

    celldm(1)=7.37,

    nat=5,

    ntyp=3,

    occupations='fixed'

    smearing='cold'

    degauss=0.01

    ecutwfc =210

    ecutrho =840

    nbnd=35
/
&ELECTRONS

    electron_maxstep=600

    mixing_ndim=12

    diagonalization='cg',

    mixing_mode='plain',

    mixing_beta = 0.7

    conv_thr =  1.0d-5

/

ATOMIC_SPECIES

 Ca 40.078  Ca.pbe.nr-NC

 Ti 47.867   Ti.pbe.nr-NC

 O  15.999   O.pbe-spn-rrkjus.UPF


ATOMIC_POSITIONS crystal

 Ca 0.00 0.00 0.00

 Ti 0.50 0.50 0.50

 O  0.50 0.50 0.00

 O  0.00 0.50 0.50

 O  0.50 0.00 0.50


K_POINTS automatic

10 10 10 0 0 0

EOF

 &CONTROL

    calculation='bands',

    verbosity='high',

    restart_mode='from_scratch',

    prefix='CT3'
    pseudo_dir ='/home/alodutta/espresso5.3/potential/',

    outdir='./'
    nstep=1
    tstress=.true.

    tprnfor=.true.

/

 &SYSTEM

    ibrav = 1, celldm(1) =7.37, nat=  5, ntyp= 3,

    occupations='fixed'

    smearing='cold'

    degauss=0.01

    ecutwfc = 210

    ecutrho = 840

    nbnd=40

/

 &ELECTRONS

    electron_maxstep=600
    mixing_ndim=12

    diagonalization='cg',

    mixing_mode='plain',

    mixing_beta = 0.7

    startingpot='file'

    conv_thr =  1.0d-5

/

ATOMIC_SPECIES

 Ca  40.078  Ca.pbe.nr-NC
 Ti  47.867  Ti.pbe.nr-NC

 O   15.999  O.pbe-spn-rrkjus.UPF


ATOMIC_POSITIONS crystal

 Ca 0.00 0.00 0.00

 Ti 0.50 0.50 0.50

 O  0.50 0.50 0.00

 O  0.00 0.50 0.50

 O  0.50 0.00 0.50


K_POINTS {crystal_b}

4

0.00 0.00 0.00 20

0.50 0.50 0.50 20

0.50 0.50 0.00 20

0.00 0.50 0.00 20

EOF

&BANDS
prefix='CT3'
outdir='./'
filband='caltio.dat'
firstk=0
lastk=8
/

please help me.

-- 
*Pranay Biswas*
*email- pranayinform at gmail.com <pranayinform at gmail.com>*
*mob- +918116780033*
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