[Pw_forum] Question about pdos
oulihui666
oulihui666 at 126.com
Sat Dec 15 02:49:35 CET 2007
Dear pwscf users,
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:
1) make a self-consistent calculation (input=O2.scf.in)
2) run a non-self-consistent calculation (input=O2.nscf.in)
3) run projwfc.x program (input=O2.pdos.in, output=O2.pdos.out)in order to produce a postscript file: O2.pdos_tot.
After scf and nscf calculation, the program pdos was used as follows:
&INPUTPP
prefix = 'O2' ,
outdir = '/home/olh/tmp/' ,
filpdos = 'O2.pdos',
ngauss = 1,
degauss = 0.02,
DeltaE = 0.01 ,
Emin = -35 ,
Emax = -4 ,
/
However, when I calculated pdos, in order to produce a postscript file: O2.pdos_tot, I encounter a problem, output is displayed as follows:
.....
k = -0.3750000000 -0.2165063509 0.1678415576
e = -30.88771 eV
psi =
|psi|^2 = NaN
e = -18.42806 eV
psi =
|psi|^2 = NaN
e = -12.12292 eV
psi =
|psi|^2 = NaN
e = -10.97042 eV
psi =
|psi|^2 = NaN
e = -10.96565 eV
psi =
|psi|^2 = NaN
e = -4.27073 eV
psi =
|psi|^2 = NaN
k = 0.0000000000 -0.4330127019 -0.1678415576
e = -30.88770 eV
psi =
|psi|^2 = NaN
e = -18.42864 eV
psi =
|psi|^2 = NaN
e = -12.12059 eV
psi =
|psi|^2 = NaN
e = -10.96946 eV
psi =
|psi|^2 = NaN
e = -10.96552 eV
psi =
|psi|^2 = NaN
e = -4.27538 eV
psi =
|psi|^2 = NaN
Lowdin Charges:
Atom # 1: total charge = NaN, s, p, d, f = NaN NaN
spin up = NaN, s, p, d, f = NaN NaN
spin down = NaN, s, p, d, f = NaN NaN
polarization = NaN, s, p, d, f = NaN NaN
Atom # 2: total charge = NaN, s, p, d, f = NaN NaN
spin up = NaN, s, p, d, f = NaN NaN
spin down = NaN, s, p, d, f = NaN NaN
polarization = NaN, s, p, d, f = NaN NaN
Spilling Parameter: NaN
It displayed "NaN", not numerical, I am confused.
Any suggestions is appreciated.
Thank you in advance
Lihui Ou
--
======================================
Lihui Ou
PH.D Candidate in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University,430072,Hubei Province,China
E-mail:oulihui666 at 126.com
======================================
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