<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear prof. Paolo Giannozzi and QE developers:</DIV>
<DIV>I am using QE 4.3 and want to calculate density of state at fermi energy per a certain direction for example down,<BR>for this purpose, in the first step, running of the pw.x code with following document as input file:</DIV>
<DIV> &control<BR> calculation='scf',<BR> prefix= 'ccb'<BR> outdir= 'root/espresso-4.3/ccb/results',<BR> .<BR> . <BR> /<BR> &system <BR> .<BR> .<BR> <FONT color=#ff0000>occupations='smearing', smearing= 'mp', degauss= 0.02 ,</FONT><BR>/</DIV>
<DIV>.<BR>.<BR>.</DIV>
<DIV>and then, running of the pw.x code with tetrahedra occupation:</DIV>
<DIV> &control<BR> calculation='nscf',<BR> prefix= 'ccb'<BR> outdir= 'root/espresso-4.3/ccb/results',<BR> . <BR> .<BR> /<BR> &system <BR> .<BR> .<BR> occupations='tetrahedra',<BR>/</DIV>
<DIV>and in the long run, for calculation of total Dos, running of the dos.x code with below text:</DIV>
<DIV>&INPUTPP<BR>prefix = 'ccb'<BR>outdir='root/espresso-4.3/ccb/results' ,<BR>fildos = 'ccb.dos.dat' ,<BR>ngauss = 1 ,<BR>degauss = 0.02<BR>Emin= 1.0 ,Emax= 25.0 ,DeltaE= 0.1 ,<BR> /</DIV>
<DIV>now for calculation of density of state at fermi energy, i call pp.x code with following input file:</DIV>
<DIV>&inputpp<BR> prefix= 'ccb'<BR> outdir= 'root/espresso-4.3/ccb/results',<BR> <FONT color=#ff0000>plot_num= 3, <BR></FONT> filplot= 'dos'<BR>/</DIV>
<DIV><BR>but after running, the code says:</DIV>
<DIV><FONT color=#ff0000>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>task # 0<BR>from local_dos : error # 1<BR>guassian broadening needed<BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</FONT></DIV>
<DIV>why guassian broadening needed?!<BR>While degauss= 0.02,<BR>What should I do to overcome this problem?<BR>To ensure more,running of all these steps with "gaussian" smearing namely smearing= 'gaussian' and even with change of degauss parameter, but <BR>the same error is displayed!<BR>why the code says i didn't use any smearing, degauss and stops.</DIV>
<DIV> </DIV>
<DIV>Looking forward to your reply and help, thanks very much.<BR>Regards,</DIV>
<DIV><BR>--<BR>Romeda Azeen,<BR>Bhavnagar University Bhavnagar 364002 Gujarat India</DIV>
<DIV> </DIV>
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