<DIV>Dear pwscf users,<BR> I have a question, quite naive. I tried to search the pdos of oxygen molecular, </DIV>
<DIV>but I have to rely on your advice. as well as I know,the calculation procedes as </DIV>
<DIV>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 </DIV>
<DIV>postscript file: O2.pdos_tot.<BR> After scf and nscf calculation, the program pdos was used as follows:<BR>&CONTROL<BR> 1)scf calculation: <BR> calculation = 'scf' ,<BR> restart_mode = 'from_scratch' ,<BR> outdir = '/home/olh/tmp/' ,<BR> pseudo_dir = '/home/olh/pseudo/' ,<BR> prefix = 'O2' ,<BR> /<BR> &SYSTEM<BR> ibrav = 4,<BR> celldm(1) = 10.486,<BR> celldm(3) = 2.979,<BR> nat = 2,<BR> ntyp = 1,<BR> ecutwfc = 30 ,<BR> ecutrho = 300 ,<BR> occupations = 'smearing' ,<BR> degauss = 0.02 ,<BR> smearing = 'methfessel-paxton' ,<BR> nspin = 2 ,<BR> starting_magnetization(1) = 0.5,<BR> /<BR> &ELECTRONS<BR> conv_thr = 1.D-6 ,<BR> mixing_beta = 0.4D0 ,<BR> diagonalization = 'david' ,<BR> /<BR>ATOMIC_SPECIES<BR> O 15.99900 O.pbe-rrkjus.UPF <BR>ATOMIC_POSITIONS angstrom <BR> O -1.553621017 5.696221321 6.037977498 0 0 0 <BR> O -2.611378983 6.337778679 6.038022502 0 0 0 <BR>K_POINTS automatic <BR> 4 4 1 1 1 1 </DIV>
<DIV>2) nscf calculation:<BR> &CONTROL<BR> calculation = 'nscf' ,<BR> restart_mode = 'from_scratch' ,<BR> outdir = '/home/olh/tmp/' ,<BR> pseudo_dir = '/home/olh/pseudo/' ,<BR> prefix = 'O2' ,<BR> /<BR> &SYSTEM<BR> ibrav = 4,<BR> celldm(1) = 10.486,<BR> celldm(3) = 2.979,<BR> nat = 2,<BR> ntyp = 1,<BR> ecutwfc = 30 ,<BR> ecutrho = 300 ,<BR> occupations = 'smearing' ,<BR> degauss = 0.02 ,<BR> smearing = 'methfessel-paxton' ,<BR> nspin = 2 ,<BR> starting_magnetization(1) = 0.5,<BR> /<BR> &ELECTRONS<BR> conv_thr = 1.D-6 ,<BR> mixing_beta = 0.4D0 ,<BR> diagonalization = 'david' ,<BR> /<BR>ATOMIC_SPECIES<BR> O 15.99900 O.pbe-rrkjus.UPF <BR>ATOMIC_POSITIONS angstrom <BR> O -1.553621017 5.696221321 6.037977498 0 0 0 <BR> O -2.611378983 6.337778679 6.038022502 0 0 0 <BR>K_POINTS automatic <BR> 4 4 1 1 1 1</DIV>
<DIV>3) pdos calculation: <BR> &INPUTPP<BR> prefix = 'O2' ,<BR> outdir = '/home/olh/tmp/' ,<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: </DIV>
<DIV>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>
<DIV> </DIV>
<DIV>Thank you in advance<BR>Lihui Ou<BR></DIV>
<DIV> </DIV>
<DIV> </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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