<DIV>Dear pwscf users,<BR> I have a question, quite naive. I tried to search the pdos of oxygen molecular, but I have to rely on your advice. as well as I know,the calculation procedes as follows:<BR>1) make a self-consistent calculation (input=O2.scf.in)<BR>2) run a non-self-consistent calculation (input=O2.nscf.in)<BR>3) run projwfc.x program (input=O2.pdos.in, output=O2.pdos.out)in order to produce a postscript file: O2.pdos_tot.<BR> After scf and nscf calculation, the program pdos was used as follows:<BR> &INPUTPP<BR> prefix = 'O2' ,<BR> outdir = '/home/olh/tmp/' ,<BR> filpdos = 'O2.pdos',<BR> ngauss = 1,<BR> degauss = 0.02,<BR> DeltaE = 0.01 ,<BR> Emin = -35 ,<BR> Emax = -4 ,<BR> /<BR> However, when I calculated pdos, in order to produce a postscript file: O2.pdos_tot, I encounter a problem, output is displayed as follows:<BR>.....<BR>k = -0.3750000000 -0.2165063509 0.1678415576<BR> e = -30.88771 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -18.42806 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -12.12292 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -10.97042 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -10.96565 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -4.27073 eV<BR> psi = <BR> |psi|^2 = NaN</DIV>
<DIV> k = 0.0000000000 -0.4330127019 -0.1678415576<BR> e = -30.88770 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -18.42864 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -12.12059 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -10.96946 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -10.96552 eV<BR> psi = <BR> |psi|^2 = NaN<BR> e = -4.27538 eV<BR> psi = <BR> |psi|^2 = NaN</DIV>
<DIV>Lowdin Charges: </DIV>
<DIV> Atom # 1: total charge = NaN, s, p, d, f = NaN NaN<BR> spin up = NaN, s, p, d, f = NaN NaN<BR> spin down = NaN, s, p, d, f = NaN NaN<BR> polarization = NaN, s, p, d, f = NaN NaN<BR> Atom # 2: total charge = NaN, s, p, d, f = NaN NaN<BR> spin up = NaN, s, p, d, f = NaN NaN<BR> spin down = NaN, s, p, d, f = NaN NaN<BR> polarization = NaN, s, p, d, f = NaN NaN<BR> Spilling Parameter: NaN<BR>It displayed "NaN", not numerical, I am confused.<BR>Any suggestions is appreciated.</DIV>
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<DIV>Thank you in advance<BR>Lihui Ou<BR></DIV>
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<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
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