[Pw_forum] A problem 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:
&CONTROL
 1)scf calculation:              
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/olh/tmp/' ,
                  pseudo_dir = '/home/olh/pseudo/' ,
                      prefix = 'O2' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 10.486,
                   celldm(3) = 2.979,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.4D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
    O   15.99900  O.pbe-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
    O     -1.553621017    5.696221321    6.037977498    0  0  0 
    O     -2.611378983    6.337778679    6.038022502    0  0  0 
K_POINTS automatic 
  4 4 1   1 1 1 
2) nscf calculation:
 &CONTROL
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/olh/tmp/' ,
                  pseudo_dir = '/home/olh/pseudo/' ,
                      prefix = 'O2' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 10.486,
                   celldm(3) = 2.979,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.4D0 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
    O   15.99900  O.pbe-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
    O     -1.553621017    5.696221321    6.037977498    0  0  0 
    O     -2.611378983    6.337778679    6.038022502    0  0  0 
K_POINTS automatic 
  4 4 1   1 1 1
3) pdos calculation: 
 &INPUTPP
                      prefix = 'O2' ,
                      outdir = '/home/olh/tmp/' ,
                      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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