[Pw_forum] A problem with pp.x

[Silviu Zilberman]

Dear All,

When using pp.x to generate density plots of molecular orbitals I have a 
strange problem: I manage to get density files only for the first 9 
orbitals, but from the 10th on all density files come out to be 
identically zero.

It is a spin-unrestricted calculation for a molecular system in vacuum. 
See below the input for pp.x and for pw.x which generated the wavefunctions.

Any suggestion is greatly appreciated.

Thanks, Silviu.

---------------------------------------------------------------------------------------------------------

 &inputPP
 prefix = 'DTN_CO_hbond',
 outdir =  '/home/silviu/tmp/DTN_CO_hbond/',
 filplot = '/home/silviu/tmp/DTN_CO_hbond/DTN_orbital_den.dat',
 plot_num = 7,
 kpoint = 1,
 kband = 10
 /

---------------------------------------------------------------------------------------------------------

&control
    calculation='scf'
    pseudo_dir = '/home/silviu/Work/Pot/',
    outdir='/home/silviu/tmp/DTN_CO_hbond/'
    title='Test DTN_CO_hbond gamma only'
    prefix='DTN_CO_hbond'
    etot_conv_thr=1e-8,
    forc_conv_thr=1e-6,
    verbosity='high',
/
&system
    ibrav=1, celldm(1) =25.0, nat=29, ntyp= 6, nbnd=68,
    ecutwfc=30.0, nelec=135, ecutrho=180.0,
    nspin=2, nelup=68, neldw=67, occupations = 'from_input',
    starting_magnetization(1)=1.0,
    starting_magnetization(2)=0.0,
    starting_magnetization(3)=0.0,
    starting_magnetization(4)=0.0,
    starting_magnetization(5)=0.0,
    starting_magnetization(6)=0.0
/
&electrons
    diagonalization='davidson',
    mixing_mode='plain',
    mixing_beta = 0.7,
    conv_thr =  1.0d-8
/
ATOMIC_SPECIES
   Fe 55.845       fe_PBE.van
   S  31.97207070  016-S-gpbe--bm.van
   O  15.9994      008-O-gpbe--bm.van
   N  14.003074002 007-N-gpbe--bm.van
   C  12.0107      006-C-gpbe--bm.van
   H  1.0079       001-H-gpbe--bm.van
ATOMIC_POSITIONS {bohr}
Fe  0.85720064E+01   0.11652506E+02   0.12440106E+02
Fe  0.13580956E+02   0.10724365E+02   0.12776464E+02
S   0.11304998E+02   0.13262380E+02   0.15575250E+02
S   0.11532918E+02   0.13073796E+02   0.95542313E+01
S   0.17218271E+02   0.13470868E+02   0.12643983E+02
O   0.15784826E+02   0.79419992E+01   0.16960659E+02
O   0.58108997E+01   0.87424294E+01   0.86775991E+01
O   0.47305178E+01   0.15628119E+02   0.12189682E+02
O   0.10526325E+02   0.61433920E+01   0.12765676E+02
N   0.10943016E+02   0.17636183E+02   0.12431572E+02
N   0.16106110E+02   0.75557380E+01   0.86134922E+01
N   0.54538515E+01   0.92365466E+01   0.16722747E+02
C   0.12029425E+02   0.16521024E+02   0.10191009E+02
C   0.11891356E+02   0.16656483E+02   0.14795836E+02
C   0.15159513E+02   0.87937034E+01   0.10206898E+02
C   0.14947951E+02   0.90915554E+01   0.15258577E+02
C   0.69920627E+01   0.98707589E+01   0.10173031E+02
C   0.67098909E+01   0.10109927E+02   0.15104887E+02
C   0.19986851E+02   0.11413751E+02   0.12591169E+02
C   0.11092972E+02   0.83137246E+01   0.12696193E+02
C   0.63917900E+01   0.14151226E+02   0.12332573E+02
H   0.13960616E+02   0.16898237E+02   0.14860898E+02
H   0.11024086E+02   0.17719845E+02   0.16358428E+02
H   0.90163437E+01   0.17500478E+02   0.12380238E+02
H   0.14100285E+02   0.16755378E+02   0.10240702E+02
H   0.11267336E+02   0.17493751E+02   0.85188871E+01
H   0.21656485E+02   0.12570615E+02   0.12147971E+02
H   0.20295051E+02   0.10501624E+02   0.14434828E+02
H   0.19765371E+02   0.99495688E+01   0.11135089E+02
K_POINTS {automatic}
1 1 1 0 0 0
OCCUPATIONS
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0

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