[Pw_forum] strange problem with input

[Silviu Zilberman]

Hi,

I am trying to do a spin-polarized calculation for a charged molecular
system in vacuum (see below the input file).  I get a runtime error from
the compiler:

  forrtl: severe (24): end-of-file during read, unit -5, file Internal
List-Directed Read

I couldn't identify any problems with my input file, but I admit I have
only limited experience with pwscf.

Any suggestions are greatly appreciated. I use a linux/intel cluster
with RH8 and an up-to-date intel V7 compiler (I had problems with the
V8.1 compiler).

Thanks, Silviu.

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

&control
     calculation='scf'
     pseudo_dir = '$PSEUDO_DIR/',
     outdir='$TMP_DIR/'
     title='Test DTN_CO_hbond gamma only'
     prefix='DTN_CO_hbond'
     tprnfor=.true.,
     etot_conv_thr=1e-8,
     forc_conv_thr=1e-6
/
&system
     ibrav=1, celldm(1) =25.0, nat=29, ntyp= 6, nbnd=68,
     ecutwfc=30.0, nelec=135, ecutrho=180.0,
     nr1=128, nr2=128, nr3=128,
     nr1s=88, nr2s=88, nr3s=88,
     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 fe_PBE.van
    S  016-S-gpbe--bm.van
    O  008-O-gpbe--bm.van
    N  007-N-gpbe--bm.van
    C  006-C-gpbe--bm.van
    H  001-H-gpbe--bm.van
ATOMIC_POSITIONS
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
1
0.0 0.0 0.0 1.0
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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