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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">On Thursday, 14 July 2016 11:55:07 CEST Muthu V wrote:</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> *1. whether energy value in sibands.dat.gnu is shifted by the fermi value</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> to fix VBM at 0eV ?*</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">no</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> *2. Which part in bands.f90 fortran programm creating sibands.dat.gnu ? (</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> hence i can check for the value of Fermi energy it is using to shift the</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> energy levels)*</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;">$ grep -n gnu ./bands.f90 </span><span style=" font-family:'monospace';"><br /></span><span style=" font-family:'monospace'; color:#18b218; background-color:#ffffff;">6</span><span style=" font-family:'monospace'; color:#18b2b2; background-color:#ffffff;">:</span><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;">! or http://www.</span><span style=" font-family:'monospace'; font-weight:600; color:#ff5454; background-color:#ffffff;">gnu</span><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;">.org/copyleft/gpl.txt . </span><span style=" font-family:'monospace';"><br /></span><span style=" font-family:'monospace'; color:#18b218; background-color:#ffffff;">540</span><span style=" font-family:'monospace'; color:#18b2b2; background-color:#ffffff;">:</span><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;"> OPEN (unit = iunpun0, file = TRIM(filband)//'.</span><span style=" font-family:'monospace'; font-weight:600; color:#ff5454; background-color:#ffffff;">gnu</span><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;">', status = 'unknown',& </span><span style=" font-family:'monospace';"><br /></span><span style=" font-family:'monospace'; color:#18b218; background-color:#ffffff;">544</span><span style=" font-family:'monospace'; color:#18b2b2; background-color:#ffffff;">:</span><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;"> '(/,5x,"Error opening plottable file ",A)') TRIM(filband)//'.</span><span style=" font-family:'monospace'; font-weight:600; color:#ff5454; background-color:#ffffff;">gnu</span><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;">' </span><span style=" font-family:'monospace';"><br /></span><span style=" font-family:'monospace'; color:#18b218; background-color:#ffffff;">659</span><span style=" font-family:'monospace'; color:#18b2b2; background-color:#ffffff;">:</span><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;"> '(/,5x,"Plottable bands (eV) written to file ",A)') TRIM(filband)//'.</span><span style=" font-family:'monospace'; font-weight:600; color:#ff5454; background-color:#ffffff;">gn</span><span style=" font-family:'monospace';"><br /></span></p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> *3. what is the meaning of the numericals at the end of xmgr files ? *</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> for example run_example creates sibands.xmgr.1.1 sibands.xmgr.1.3</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> sibands.xmgr.2.1 sibands.xmgr.2.4 sibands.xmgr.2.5 sibands.xmgr.3</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> sibands.xmgr.4.1 sibands.xmgr.4.2 sibands.xmgr.4.3 sibands.xmgr.4.4. here i</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> want to know meaning of the numbers 1.1 2.1 2.2 etc</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">The irreducible representation index and the segment of the plot (between high symmetry points). These numbers only appear if you use the symmetry analysis.</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">-- </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Dr. Lorenzo Paulatto</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">IdR @ IMPMC -- CNRS & Université Paris 6</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">+33 (0)1 44 275 084 / skype: paulatz</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">http://www.impmc.upmc.fr/~paulatto/</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">23-24/4é16 Boîte courrier 115, </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">4 place Jussieu 75252 Paris Cédex 05</p></body></html>