<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><br><div><div>On 04 Apr 2014, at 10:43, Alexander G. Kvashnin <<a href="mailto:agkvashnin@gmail.com">agkvashnin@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div class="gmail_default" style="font-family: garamond, serif; font-size: large;">Dear QE users,</div><div class="gmail_default" style="font-family: garamond, serif; font-size: large;">
<br></div><div class="gmail_default" style="font-family: garamond, serif; font-size: large;">I tried to calculate PDOS for simple cubic NaCl structure. I performed an optimization vc-relax with 6x6x6 k-points, than I made scf calculations, nscf calculations and after that I ran projwfc to plot PDOS. </div>
<div class="gmail_default" style="font-family: garamond, serif; font-size: large;">My question is why when I plotted DOS_Na+DOS_Cl it differs from the total DOS for whole system, specially in conduction band?</div>
<div class="gmail_default" style="font-family: garamond, serif; font-size: large;"><br></div><div class="gmail_default" style="font-family: garamond, serif; font-size: large;">Here is my nscf file and input file for projfwc:</div>
<div class="gmail_default" style="font-family: garamond, serif; font-size: large;"><br></div><div class="gmail_default"><div class="gmail_default"><font face="garamond, serif" size="4"> &control</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> calculation='nscf'</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> restart_mode='restart',</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> tstress = .true.</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> tprnfor = .true.</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> prefix='nacl',</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> pseudo_dir = '.',</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> outdir='.',</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> nstep = 200 </font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> /</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> &system</font></div><div class="gmail_default">
<font face="garamond, serif" size="4"> nosym = .false.,</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> ibrav = 1,</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> nat = 4,</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> ntyp = 2,</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> ecutwfc = 30,</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> celldm(1) = 10.750047341391399,</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> occupations = 'tetrahedra',</font></div><div class="gmail_default"><span style="font-family: garamond, serif; font-size: large;"> /</span><br>
</div><div class="gmail_default"><font face="garamond, serif" size="4"> &electrons</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> conv_thr = 1.0d-8</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> mixing_beta = 0.7</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> electron_maxstep = 300</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> /</font></div><div class="gmail_default"><span style="font-family: garamond, serif; font-size: large;">ATOMIC_SPECIES</span><br>
</div><div class="gmail_default"><font face="garamond, serif" size="4"> Na 22.9897 Na.pbe-sp-van_ak.UPF</font></div><div class="gmail_default"><font face="garamond, serif" size="4"> Cl 35.4527 Cl.pbe-n-van.UPF</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4">ATOMIC_POSITIONS crystal</font></div><div class="gmail_default"><font face="garamond, serif" size="4">Na -0.500000000 -0.500000000 0.000000000</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4">Na -0.500000000 0.000000000 -0.500000000</font></div><div class="gmail_default"><font face="garamond, serif" size="4">Cl -0.500000000 0.000000000 0.000000000</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4">Cl -0.500000000 -0.500000000 -0.500000000</font></div><div class="gmail_default"><font face="garamond, serif" size="4">Cl 0.000000000 -0.500000000 0.000000000</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4">Cl 0.000000000 0.000000000 -0.500000000</font></div><div class="gmail_default"><font face="garamond, serif" size="4">Na 0.000000000 0.000000000 0.000000000</font></div>
<div class="gmail_default"><font face="garamond, serif" size="4">Na 0.000000000 -0.500000000 -0.500000000</font></div><div class="gmail_default"><font face="garamond, serif" size="4">K_POINTS automatic </font></div>
<div class="gmail_default"><font face="garamond, serif" size="4"> 6 6 6 0 0 0</font></div><div style="font-family: garamond, serif; font-size: large;"><br></div><div><div><font face="garamond, serif" size="4"> &inputpp</font></div>
<div><font face="garamond, serif" size="4"> outdir='./'</font></div><div><font face="garamond, serif" size="4"> prefix='nacl'</font></div><div><font face="garamond, serif" size="4"> ngauss=1, degauss=0.02</font></div>
<div><font face="garamond, serif" size="4"> DeltaE=0.05</font></div><div><font face="garamond, serif" size="4"> Emin=-15.0, Emax=15.0,</font></div><div><font face="garamond, serif" size="4"> filpdos='nacl.k'</font></div>
<div><font face="garamond, serif" size="4"> /</font></div><div style="font-family: garamond, serif; font-size: large;"><br></div></div><div style="font-family: garamond, serif; font-size: large;">
<br></div><div style="font-family: garamond, serif; font-size: large;">Any suggestion are welcome!</div><div style="font-family: garamond, serif; font-size: large;">Thank you in advance!</div><div style="font-family: garamond, serif; font-size: large;">
<div class="gmail_default" style="color:rgb(80,0,80)"> <strong style="font-size:small;font-family:Verdana,Arial,Helvetica,sans-serif;color:rgb(34,34,34)"><span style="font-family:georgia,palatino">--</span></strong></div><div style="color: rgb(80, 0, 80); font-size: 13px; font-family: Verdana, Arial, Helvetica, sans-serif; margin: 0px;"><font><span style="font-size:small"><strong><span style="font-family:georgia,palatino">Sincerely yours,</span></strong></span><br>
<span style="font-size:small"><strong><span style="font-family:georgia,palatino">Alexander G. Kvashnin </span></strong></span></font></div><table border="0" style="color:rgb(80,0,80);font-size:13px;font-family:Verdana,Arial,Helvetica,sans-serif">
<tbody><tr><td><div><span style="font-size:small"><strong><span style="font-family:georgia,palatino">=====================================================<br>PhD Student <br>Moscow Institute of Physics and Technology <a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=" target="_blank">http://mipt.ru/</a></span></strong></span></div>
<div><span style="font-size:small"><strong><span style="font-family:georgia,palatino">141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia</span></strong></span></div></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><br>
</strong></span></td></tr><tr><td><span style="font-size:small"><strong><span style="font-family:georgia,palatino">Junior research scientist<br>Technological Institute for Superhard <br>and Novel Carbon Materials <a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=" target="_blank">http://www.tisnum.ru/</a><a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=" target="_blank"><br>
</a>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia<br>=====================================================</span></strong></span></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><br>
</strong></span></td></tr></tbody></table></div><div style="font-family: garamond, serif; font-size: large;"><br></div></div></div></blockquote><br></div><div><br></div><div><br></div><div>Dear Alexander,</div><div><br></div><div>inside the pdos output file you should find, for EACH eigenvalue at EACH k-point the decomposition of</div><div>the wave function, together with the sum of the square modulus of the expansion coefficients.</div><div><br></div><div>What you should notice is that, while for occupied states |psi|^2 = 1.000, the coefficient square moduli do</div><div>not sum up to 1, as you move to high energy unoccupied states.</div><div><br></div><div>Should the basis set used for the projection be orthogonal and complete, that should not occur. However,</div><div>the code, as far as I remember, is only able to project onto the atomic orbitals included in the pseudo potentials.</div><div><br></div><div>Therefore, while the bands, even though unoccupied, are correctly (at DFT level!) computed, the projection onto</div><div>the atomic orbitals might not be enough because would require atomic orbitals (e.g. d states) not included</div><div>in the pseudo. The result is that the sum of the partial dos is LESS than the (correct) total DOS.</div><div><br></div><div>Giovanni</div><br><div apple-content-edited="true">
-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a><br>
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