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    Dear all,<br>
    <br>
    I am trying to run a CP simulation (cp.x) of a molecule in contact
    with a small metallic cluster of atoms.<br>
    <br>
    <br>
    First here is the input file of my test job:<br>
    <br>
    <font color="#3366ff">&CONTROL<br>
        title         = 'MD',<br>
        calculation   = 'cp',<br>
        dt            = 20.d0,<br>
        isave         = 5,<br>
        nstep         = 10,<br>
        etot_conv_thr = 5.d-7,<br>
        prefix        = 'test',<br>
        pseudo_dir    = '/opt/espresso-4.3.1/pseudo',<br>
        restart_mode  = 'from_scratch',<br>
        verbosity     = 'high',<br>
        iprint        = 1<br>
      /<br>
      &SYSTEM<br>
        ibrav       = 0,<br>
        celldm(1)   = 34.015084,<br>
        nat         = 4,<br>
        ntyp        = 2,<br>
        ecutwfc     = 25.,<br>
        ecutrho     = 200.,<br>
        occupations = 'ensemble',<br>
        smearing    = 'fd',<br>
        degauss     = 0.02,<br>
        input_dft   = 'PBE',<br>
        nbnd        = 30,<br>
        assume_isolated = 'makov-payne'<br>
      /<br>
      &ELECTRONS<br>
        conv_thr    = 5.d-7,<br>
        mixing_beta = 0.4d0,<br>
        startingwfc = 'random',<br>
        tcg         = .TRUE.,<br>
        electron_velocities = 'zero',<br>
        electron_temperature = 'nose',<br>
        fnosee      = 300.,<br>
        ekincw      = 0.001,<br>
        orthogonalization = 'Gram-Schmidt'<br>
      /<br>
      &IONS<br>
        ion_dynamics    = 'verlet',<br>
        ion_temperature = 'nose',<br>
        ion_velocities  = 'random',<br>
        remove_rigid_rot = .TRUE.,<br>
        tempw           = 623.d0,<br>
        ndega           = -6,<br>
        nhpcl           = 1,<br>
        fnosep          = 24.,<br>
      /<br>
      ATOMIC_SPECIES<br>
      Ag  107.8682   Ag.pbe-d-rrkjus.UPF<br>
      N    14.0067    N.pbe-rrkjus.UPF<br>
      <br>
      ATOMIC_POSITIONS angstrom<br>
      Ag       6.467294548  12.585619859  10.268802850<br>
      Ag       6.293658753  10.453834050  12.214668134<br>
      N        4.165456080  10.433924294   8.842653616<br>
      N        3.807795851  10.451920023   9.956290174<br>
      <br>
      CELL_PARAMETERS {cubic}<br>
      1.  0.  0.<br>
      0.  1.  0.<br>
      0.  0.  1.<br>
    </font><br>
    <br>
    <br>
    If I run the above input file, I get the following error message:<br>
    <br>
     <font color="#3366ff">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
           from  ions_print_info : error #         1<br>
            tcap and tnosep both true<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
    </font><br>
    What is the meaning of the variables tcap and tnosep? <br>
    <br>
    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:<br>
    <br>
    <br>
    <font color="#3366ff">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
           from  read_namelists  : error #        19<br>
            reading namelist ions <br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
    </font><br>
    So, is there any contradiction in my input file?<br>
    <br>
    <br>
    Thank you for your help<br>
    <br>
    Best regards<br>
    Pascal<br>
    <br>
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