[Pw_forum] Question about pdos

[oulihui666]

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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