[Pw_forum] CP.x error Warning: card ignored
S. Sanchez
lcqsigi at gmail.com
Thu May 29 20:51:31 CEST 2014
Dear all,
I was following one of the CP examples, and I kept getting this error in
the output:
Warning: card H 0.304146E-04 -0.557425E-02 -0.592220E-03 ignored
Attached you can check my input file. The system is simple enough, that I
can't clearly see where the error is coming from. That is, 3 atoms, require
3 rows indicating the "atomic velocities"; or is there something else, I am
missing?
Thanks,
ss
&CONTROL
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'restart',
ndr = 52,
ndw = 52,
nstep = 400,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 4.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'h2o_mol'
pseudo_dir = './'
outdir = './tmp/'
verbosity = 'high'
/
&SYSTEM
ibrav = 14,
celldm(1) = 10.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
ecutwfc = 70.0,
/
&ELECTRONS
emass = 300.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
electron_dynamics = 'verlet',
electron_velocities = 'zero',
/
&IONS
ion_dynamics = 'verlet',
ion_temperature = 'nose',
ion_velocities='from_input'
tempw = 43.0,
fnosep = 70
/
ATOMIC_SPECIES
O 16.0d0 O.BLYP.UPF
H 1.00d0 H.fpmd.UPF
ATOMIC_POSITIONS
O 0.500990E+01 0.500990E+01 0.500000E+01
H 0.853465E+01 0.446394E+01 0.497662E+01
H 0.446381E+01 0.853502E+01 0.497636E+01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H -0.557484E-02 0.296845E-04 -0.592517E-03
H 0.304146E-04 -0.557425E-02 -0.592220E-03
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