Dear Pascal, If you set ion_velocities = 'random' then the internal variable tcap will be true. And if ion_temperature = 'nose', the internal variable tnosep is true. These two logic variables can't be both true since the code rejects (CPV/cplib.f90 line 441).
HTH, Changru On 16 Jun, 2011, at 20:53, pascal boulet wrote: > Dear all, > > It seems that my first post was completely unreadable (html). Sorry for > that. Here is the content. > > I am trying to run a CP simulation (cp.x) of a molecule in contact with > a small metallic cluster of atoms. > > > First here is the input file of my test job: > > &CONTROL > title = 'MD', > calculation = 'cp', > dt = 20.d0, > isave = 5, > nstep = 10, > etot_conv_thr = 5.d-7, > prefix = 'test', > pseudo_dir = '/opt/espresso-4.3.1/pseudo', > restart_mode = 'from_scratch', > verbosity = 'high', > iprint = 1 > / > &SYSTEM > ibrav = 0, > celldm(1) = 34.015084, > nat = 4, > ntyp = 2, > ecutwfc = 25., > ecutrho = 200., > occupations = 'ensemble', > smearing = 'fd', > degauss = 0.02, > input_dft = 'PBE', > nbnd = 30, > assume_isolated = 'makov-payne' > / > &ELECTRONS > conv_thr = 5.d-7, > mixing_beta = 0.4d0, > startingwfc = 'random', > tcg = .TRUE., > electron_velocities = 'zero', > electron_temperature = 'nose', > fnosee = 300., > ekincw = 0.001, > orthogonalization = 'Gram-Schmidt' > / > &IONS > ion_dynamics = 'verlet', > ion_temperature = 'nose', > ion_velocities = 'random', > remove_rigid_rot = .TRUE., > tempw = 623.d0, > ndega = -6, > nhpcl = 1, > fnosep = 24., > / > ATOMIC_SPECIES > Ag 107.8682 Ag.pbe-d-rrkjus.UPF > N 14.0067 N.pbe-rrkjus.UPF > > ATOMIC_POSITIONS angstrom > Ag 6.467294548 12.585619859 10.268802850 > Ag 6.293658753 10.453834050 12.214668134 > N 4.165456080 10.433924294 8.842653616 > N 3.807795851 10.451920023 9.956290174 > > CELL_PARAMETERS {cubic} > 1. 0. 0. > 0. 1. 0. > 0. 0. 1. > > > > If I run the above input file, I get the following error message: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from ions_print_info : error # 1 > tcap and tnosep both true > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > What is the meaning of the variables tcap and tnosep? > > It seems they are not adjustable variables through the input file since > they are not referenced in the manual. Indeed, if I set tcap=.false. in > the input file I get the following: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_namelists : error # 19 > reading namelist ions > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > So, is there any contradiction in my input file? > > > Thank you for your help > > Best regards > Pascal > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Changru Ma SISSA & Theory at Elettra group email: crma at sissa.it tel: +39 040 375 8713 (Elettra) +39 040 378 7870 (SISSA) http://www.sissa.it/~crma ---