<div dir="ltr"><span style="font-size:14px">Dear Prof. Giovanni,</span><div><span style="font-size:14px"><br></span></div><div><span style="font-size:14px">Got it. Thanks for your detailed explanation. </span></div><div><span style="font-size:14px"><br></span><div class="gmail_extra"><br><div class="gmail_quote">2016-03-22 19:37 GMT+08:00 Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div style="word-wrap:break-word">L3:<div>WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc</div><div><br></div><div>ecutwfc = input variable, kinetic energy cutoff (Ry) for wave functions</div><div><br></div><div>dual = ecutrho/ecutwfc, where ecutrho=kinetic energy cutoff (Ry) for charge density and potential</div><div><br></div><div>by default dual=4, this can be easily obtained by representing the charge density in terms of the Fourier expansions of the Kohn-Sham orbitals,</div><div>dual should be set >4 only if not norm conserving pseudo potentials are used in the calculation</div><div><br></div><div><br></div><div>gcutm : ecutrho/(2 pi/a)^2, cut-off for |G|^2</div><div><br></div><div><br></div><div>L4:</div><div>WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') &<br> (nt, atm (nt), zv (nt), nt=1, ntyp)</div><div><br></div><div>so, in your case, atomic species nt=1 has symbol atm(nt)=Al with valence zv(nt)=3 because the pseudo you use to represent that atom (Al) is built using three electrons in the valence</div><span class=""><font color="#888888"><div><br></div><div>Giovanni</div></font></span><div><div class="h5"><div><br></div><div><br></div><div><br></div><div><div><blockquote type="cite"><div>On 22 Mar 2016, at 03:50, Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>> wrote:</div><br><div><div dir="ltr">Dear Prof. Giovanni,<div><br></div><div>Thanks for your answer. I read it and average.f90, but still don't know the specific meaning of L3 and 3.00 in L4. Could you help explain them?</div><div><br></div><div>Thanks for your time.</div><div><br></div><div><br></div><div><div style="font-size:14px"> L1: 18 18 120 18 18 120 4 1</div><div style="font-size:14px"> L2: 6 5.42350901 0.00000000 6.36396103 0.00000000 0.00000000 0.00000000</div><div style="font-size:14px"> L3: 74.5076722547(gcutm) 4.0000000000(dual) 25.000000000(ecuwfc) 11</div><div style="font-size:14px"> L4: 1 Al 3.00(zv?)</div><div style="font-size:14px"> L5: 1 0.000000000 0.000000000 4.242640687 1</div><div style="font-size:14px"> L6: 2 0.500000000 0.500000000 3.535533906 1</div><div style="font-size:14px"> L7: 3 0.000000000 0.000000000 2.828427125 1</div><div style="font-size:14px"> L8: 4 0.500000000 0.500000000 2.121320344 1</div><div style="font-size:14px"><br></div><div style="font-size:14px">Bests</div><div style="font-size:14px">Fang</div><div class="gmail_extra"><br><div class="gmail_quote">2016-03-15 18:42 GMT+08:00 Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div style="word-wrap:break-word">see PP/src/write_io_header.f90<div><br></div><div>Giovanni</div><div><br><div><blockquote type="cite"><div><div><div>On 15 Mar 2016, at 09:05, Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>> wrote:</div><br></div></div><div><div><div><div dir="ltr"><font color="#434343" face="Arial, sans-serif"><span style="font-size:14px;line-height:24px">Dear users,</span></font><div><font color="#434343" face="Arial, sans-serif"><span style="font-size:14px;line-height:24px"><br></span></font></div><div><font color="#434343" face="Arial, sans-serif"><span style="font-size:14px;line-height:24px">In the example of the workfunction for Al(100), we can get a file "Al100.pot" after executing pp.x a</span></font><span style="color:rgb(67,67,67);font-family:Arial,sans-serif;font-size:14px;line-height:24px">fter runing pp.x</span></div><div><br></div><div>The header part in the file is shown below <b>(L1, L2... denote the line numbers)</b>:</div><div><br></div><div> L1: 18 18 120 18 18 120 4 1</div><div> L2: 6 5.42350901 0.00000000 6.36396103 0.00000000 0.00000000 0.00000000</div><div> L3: 74.5076722547 4.0000000000 25.0000000000 11</div><div> L4: 1 Al 3.00</div><div> L5: 1 0.000000000 0.000000000 4.242640687 1</div><div> L6: 2 0.500000000 0.500000000 3.535533906 1</div><div> L7: 3 0.000000000 0.000000000 2.828427125 1</div><div> L8: 4 0.500000000 0.500000000 2.121320344 1</div><div><br></div><div>Could anyone explain the meaning of this part? I didn't find the code in pwscf which generates the header part.</div><div><br></div><div>Actually I can guess some of them like FFT grid and coordinates, but I'm not sure for each number shown above. I appreciate experienced users' giving a hand. Many thanks.</div><div><br></div><div>Bests</div><div>Fang</div><div>-- <br><div><div dir="ltr"><div><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div></div></div>
</div></div></div></div>
_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div></blockquote></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>
<br></div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div></div></div>
</div></div></div>
_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div></blockquote></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>
<br></div></div></div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr">------------------------------------------------------------------------------------------------------------<div>Yue-Wen FANG, PhD candidate<div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://english.ecnu.edu.cn/" target="_blank">East China Normal University </a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><br></div></div><div><br></div><div><br></div></div></div></div></div></div>
</div></div></div>