Version 5.0.x? Option ion_velocities='from_input' doesn't seem to be properly implemented. It should work in v.5.1 (just uploaded)
P. On Thu, 2014-05-29 at 20:51 +0200, S. Sanchez wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
