<div dir="ltr"><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)">Dear Giovanni,</div><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)">

<br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)">Thank you for your quick answer! </div><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)">

As I understand correctly, I am not able to calculate correct PDOS while I have no d orbitals in the pseudo?</div><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)">

<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>

<p style="color:rgb(80,0,80);font-size:13px;font-family:Verdana,Arial,Helvetica,sans-serif;margin:0px"><font color="#000000"><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></p><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"><font color="#000000">=====================================================<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></font></span></strong></span></div>

<div><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia</font></span></strong></span></div></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><font color="#000000"><br>

</font></strong></span></td></tr><tr><td><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">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>=====================================================</font></span></strong></span></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><font color="#000000"><br>

</font></strong></span></td></tr></tbody></table></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On 4 April 2014 13:18, Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word"><div><div class="h5"><br><div><div>On 04 Apr 2014, at 10:43, Alexander G. Kvashnin <<a href="mailto:agkvashnin@gmail.com" target="_blank">agkvashnin@gmail.com</a>> wrote:</div>

<br><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></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>
-- <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" target="_blank">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" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>

</div>
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