<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br><br>--- On <b>Tue, 28/7/09, Neel Singh <i><neelphysics@yahoo.in></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br><br><br><div id="yiv698307377"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">Hi all,<br><br> I am new to PWSCF and trying to calculate Band structure of YVO4 but facing two problems ?<br><br>1.)No band is plotted in grpah above 0.0 value. The band structure is very large  , as in the  band  Output file  it is calculated like <br><br> End of band structure
 calculation<br><br>          k = 0.0000 0.0000 0.0000     band energies (ev):<br><br>-12.5188 -12.0378 -11.9977 -11.5969 -11.2203 -11.0959 -10.5816 -10.5411<br>   -10.4664 -10.4588 -10.0894 -10.0558  -9.6071  -9.5783  -9.0182  -8.9833<br>     0.3058   0.6382   0.7747   0.9726   1.3117   1.4323   1.4740   1.5240<br>means band gap at gamma = 0.3058-(-8.9833)=
 8.2891<br> which is very large ??<br><br>2) In the output of SCF and Bands , the output file has 4 warnings <br><br> warning: symmetry operation #  3 not allowed.   fractional translation:<br>       0.0000000 -0.5000000  0.1164604  in crystal coordinates<br>     warning: symmetry operation #  4 not allowed.   fractional translation:<br>       0.0000000  0.0000000  0.1164604  in crystal coordinates<br>     warning: symmetry operation # 25 not allowed.   fractional translation:<br>       0.0000000  0.0000000  0.1164604  in crystal coordinates<br>     warning: symmetry operation # 26 not allowed.   fractional translation:<br>       0.0000000 -0.5000000  0..1164604  in
 crystal coordinates<br><br>for this I have already increase the following quantities  in the  increments<br>kinetic-energy cutoff     =      40.0000  Ry to 60<br>     charge density cutoff     =     250.0000  Ry to 400<br>But still the warnings are there.<br><br>Please help me. I will be very thankful. My Inputs for the calculations are following: <br><br>SCF INPUTS<br><br>&control<br>    calculation='scf',<br>    restart_mode='from_scratch',<br>    prefix='yvo'<br>    pseudo_dir = '/home/physics/pseudo/',<br>    outdir='/home/physics/work/yvo/temp'<br> /<br> &system<br>    ibrav =1, a=7.118300514, b= 7.118300514, c=6.289300454<br>, nat =24, ntyp= 3,  ecutwfc = 40.0,ecutrho=250,<br> occupations='smearing',
 smearing='mp', degauss=0.01, <br><br><br> /<br> &electrons<br>    mixing_beta = 0.7<br>    diagonalization = 'david'<br>    conv_thr =  1.0e-4<br>/<br> &ions<br> /<br><br>ATOMIC_SPECIES<br>  Y     88.90585     Y.pbe-nsp-van.UPF<br>  V     50.9415      V.pbe-sp-van.UPF<br>  O     15.9994      O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Y             0.000000000   5.338725356    0.786162553<br>Y             3.559150238   1.779575118    3.930812762<br>Y             3.559150238  
 5.338725356    2.358487657<br>Y             0.000000000   1.779575118    5.503137866<br>V             0.000000000   1.779575118    2.358487657<br>V             3.559150238   5.338725356    5.503137866<br>V             0.000000000   5.338725356    3.930812762<br>V             3.559150238   1.779575118    0.786162553<br>O             0.000000000   3.090765987   
 1.262891534<br>O             3.559150238   6.649916224    4.407541744<br>O             3.559150238   4.027534488    4.407541744<br>O             0.000000000   0.468384251    1..262891534<br>O             5.807109607   5.338725356    2.835216639<br>O             4.870341106   1.779575118    5.979866849<br>O             3..559150238   3.090765987    1.881758675<br>O            
 0.000000000   6.649916224    5.026408885<br>O             0.000000000   4.027534488    5.026408885<br>O             3.559150238   0.468384251    1.881758675<br>O             4.870341106   5.338725356    0.30943357<br>O             5.807109607   1.779575118    3.45408378<br>O             1.311190868   1.779575118    3.45408378<br>O             2.247959369   5.338725356   
 0.30943357<br>O             2.247959369   1.779575118    5..979866849<br>O             1.311190868   5.338725356    2.835216639<br><br>K_POINTS {automatic}<br>  2 2 2 0 0 0<br><br>------------------------------------------------------------------------------------------------<br>                                     BANDS INPUT<br>---------------------------------------------------------------------------------------------------<br><br>&control<br>    calculation='bands'<br>    pseudo_dir = '/home/physics/pseudo/',<br>   
 outdir='/home/physics/work/yvo/temp',<br>    prefix='yvo',<br>  <br> /<br> &system<br>    ibrav =1, a=7.118300514, b= 7.118300514, c=6.289300454, nat=24, ntyp=3, <br>ecutwfc = 40.0,ecutrho=250, occupations='smearing', smearing='mp', degauss=0.01, nbnd= 98, <br>    <br> /<br> &electrons<br>   mixing_beta=0.7<br>   conv_thr=1.0e-4<br> diagonalization = 'david'<br>/<br>&ions<br> /<br><br>ATOMIC_SPECIES<br> Y       88.90585     Y..pbe-nsp-van.UPF<br>  V      50.9415      V.pbe-sp-van.UPF<br>  O     15.9994      O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Y             0.000000000   5.338725356   
 0.786162553<br>.<br>.<br>.<br>O  ............        <br><br>K_POINTS<br> 26<br>0.000 0.000 0.000  1<br>0.000 0.000 0.125  1<br>0.000 0.000 0.250  1<br>0.000 0.000 0.375  1<br>0.000 0.000 0.500  1                             <br>0.125 0.125 0.500  1                             <br>0.250 0.250 0.500  1                             <br>0.375 0.375 0.500 
 1                            <br>0.500 0.500 0.500  1                             <br>0.500 0.500 0.333  1                             <br>0.500 0.500 0.166  1                             <br>0.500 0.500 0.000  1                             <br>0.375
 0.375 0.000  1                             <br>0.250 0.250 0.000  1                             <br>0.125 0.125 0.000  1                             <br>0.000 0.000 0.000  1                             <br>0.000 0.000 0.166 
 1                            <br>0.000 0.000 0.333  1                             <br>0.000 0.166 0.500  1                           <br>0.000 0.333 0.500  1                            <br>0.000 0.500 0.500  1                             <br>0.000 0.500 0.333 
 1                             <br>0.000 0.500 0.166  1                             <br>0.000 0.500 0.000  1                             <br>0.000 0.333 0.000  1                             <br>0.000 0.166 0.000  1
 <br><br>---------------------------------------------------------------------------------------<br>-----------------------------------------------------------------------------<br><br>&inputpp<br>    prefix  = 'yvo'<br>    outdir = '/home/physics/work/yvo/temp'<br>    filband = 'yvobands.dat'<br>/<br><br>----------------------------------------------------------------------------------<br>-----------------------------------------------------------------------------------<br><br>yvobands.dat<br>-15  10<br>yvobands.xmgr<br>yvobands.ps<br>6.1088<br>1.0  6.1088<br><br>--------------------------------------------------------<br>-------------------------------------------------- please help . Thanks in Advance<br><br><br><br>With Regards.<br>Neel Singh <br>University of Delhi<br>India,<br><br><br></td></tr></tbody></table><br>



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