<div dir="ltr">Hi QE Users<div>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 <a href="http://bs.in">bs.in</a> 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-</div><div><br></div><div><div> &CONTROL</div><div><br></div><div> calculation='scf',</div><div> </div><div> verbosity ='high',</div><div> </div><div> restart_mode='from_scratch',</div><div><br></div><div> prefix='CT3'</div><div><br></div><div> pseudo_dir = '/home/alodutta/espresso5.3/potential/',</div><div><br></div><div> outdir='./'</div><div><br></div><div> tstress=.true.</div><div><br></div><div>/</div><div><br></div><div>&SYSTEM</div><div><br></div><div> ibrav=1,</div><div><br></div><div> celldm(1)=7.37,</div><div><br></div><div> nat=5,</div><div><br></div><div> ntyp=3,</div><div><br></div><div> occupations='fixed'</div><div><br></div><div> smearing='cold'</div><div><br></div><div> degauss=0.01</div><div><br></div><div> ecutwfc =210</div><div><br></div><div> ecutrho =840</div><div><br></div><div> nbnd=35</div><div>/</div><div>&ELECTRONS</div><div><br></div><div> electron_maxstep=600</div><div><br></div><div> mixing_ndim=12</div><div><br></div><div> diagonalization='cg',</div><div><br></div><div> mixing_mode='plain',</div><div><br></div><div> mixing_beta = 0.7</div><div><br></div><div> conv_thr = 1.0d-5</div><div><br></div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div><br></div><div> Ca 40.078 Ca.pbe.nr-NC</div><div><br></div><div> Ti 47.867 Ti.pbe.nr-NC</div><div><br></div><div> O 15.999 O.pbe-spn-rrkjus.UPF</div><div><br></div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div><br></div><div> Ca 0.00 0.00 0.00</div><div><br></div><div> Ti 0.50 0.50 0.50</div><div><br></div><div> O 0.50 0.50 0.00</div><div><br></div><div> O 0.00 0.50 0.50</div><div><br></div><div> O 0.50 0.00 0.50</div><div><br></div><div><br></div><div>K_POINTS automatic</div><div><br></div><div>10 10 10 0 0 0</div><div> </div><div>EOF</div><div><br></div><div><div> &CONTROL</div><div><br></div><div> calculation='bands',</div><div><br></div><div> verbosity='high',</div><div><br></div><div> restart_mode='from_scratch',</div><div><br></div><div> prefix='CT3'</div><div> pseudo_dir ='/home/alodutta/espresso5.3/potential/',</div><div><br></div><div> outdir='./'</div><div> nstep=1</div><div> tstress=.true.</div><div><br></div><div> tprnfor=.true.</div><div> </div><div>/</div><div><br></div><div> &SYSTEM</div><div><br></div><div> ibrav = 1, celldm(1) =7.37, nat= 5, ntyp= 3,</div><div><br></div><div> occupations='fixed'</div><div><br></div><div> smearing='cold'</div><div><br></div><div> degauss=0.01</div><div><br></div><div> ecutwfc = 210</div><div><br></div><div> ecutrho = 840</div><div><br></div><div> nbnd=40</div><div> </div><div>/</div><div><br></div><div> &ELECTRONS</div><div><br></div><div> electron_maxstep=600</div><div> mixing_ndim=12</div><div><br></div><div> diagonalization='cg',</div><div><br></div><div> mixing_mode='plain',</div><div><br></div><div> mixing_beta = 0.7</div><div><br></div><div> startingpot='file'</div><div><br></div><div> conv_thr = 1.0d-5</div><div><br></div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div><br></div><div> Ca 40.078 Ca.pbe.nr-NC</div><div> Ti 47.867 Ti.pbe.nr-NC</div><div><br></div><div> O 15.999 O.pbe-spn-rrkjus.UPF</div><div><br></div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div><br></div><div> Ca 0.00 0.00 0.00</div><div><br></div><div> Ti 0.50 0.50 0.50</div><div><br></div><div> O 0.50 0.50 0.00</div><div><br></div><div> O 0.00 0.50 0.50</div><div><br></div><div> O 0.50 0.00 0.50</div><div><br></div><div><br></div><div>K_POINTS {crystal_b}</div><div><br></div><div>4</div><div><br></div><div>0.00 0.00 0.00 20</div><div><br></div><div>0.50 0.50 0.50 20</div><div><br></div><div>0.50 0.50 0.00 20</div><div><br></div><div>0.00 0.50 0.00 20</div></div><div><br></div><div>EOF</div><div><br></div><div><div>&BANDS</div><div>prefix='CT3'</div><div>outdir='./'</div><div>filband='caltio.dat'</div><div>firstk=0</div><div>lastk=8</div><div>/</div></div><div><br></div><div>please help me.</div><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><b>Pranay Biswas</b></div><div dir="ltr"><div><b>email- <a href="mailto:pranayinform@gmail.com" target="_blank">pranayinform@gmail.com</a></b></div><div><b>mob- +918116780033</b></div></div></div>
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