<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">hi all,<br><br> I have followed example 8 and calculated DOS but i am getting error as<br> <br>from dos : error #         1<br>     reading inputpp namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br><br>I have done scf and then nscf successfully and my inputs are below... Please help how to produce DOS and PDOS. Thanks in advance.....<br><br> ==================================================<br>SCF Inputs<br>================================================<br><br> &control<br>    calculation='scf',<br>    restart_mode='from_scratch',<br>    prefix='pbo'<br>    pseudo_dir = '/home/physics/pseudo/',<br>   
 outdir='/home/physics/work/dos/temp'<br> /<br> &system<br>    ibrav =6, a=7.118300514, b= 7.118300514, c=6.289300454<br>, nat =24, ntyp= 3,  ecutwfc = 40.0,ecutrho=300,<br> occupations='smearing', smearing='methfessel-paxton', degauss=0..02<br><br><br> /<br> &electrons<br>    mixing_beta = 0.7<br>    diagonalization = 'david'<br>    conv_thr =  1.0e-6<br>/<br> &ions<br> /<br><br>ATOMIC_SPECIES<br> /<br>/<br>ATOMIC_POSITIONS {angstrom}<br>/<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>Nscf Inputs<br>============================================<br><br><br> &control<br>    calculation='nscf'<br>    pseudo_dir = '/home/physics/pseudo/',<br>    outdir='/home/physics/work/dos/temp',<br>    prefix='pbo',<br>  <br> /<br> &system<br>    ibrav =6, a=7.118300514, b= 7.118300514, c=6.289300454, nat=24, ntyp=3, <br>ecutwfc = 40.0,ecutrho=300, occupations='tetrahedra', nbnd= 115, <br>    <br> /<br> &electrons<br>   mixing_beta=0..7<br>   conv_thr=1.0e-6<br> diagonalization =
 'david'<br>/<br>&ions<br> /<br><br>ATOMIC_SPECIES<br>/<br>/<br>ATOMIC_POSITIONS {angstrom}<br>/<br>/<br>K_POINTS {automatic}<br> 6 6 6 0 0 0<br>============================================<br>=========================================<br>&inputpp<br>    outdir='/home/physics/work/dos/temp'<br>    prefix='pbo'<br>    fildos='pbo.dos',<br>    Emin=-10.0, Emax=15.0, DeltaE=0.5, ngauss=1,<br>=======================<br>Please help,<br><br>With regards,<br>Neel Singh<br></td></tr></table><br>



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