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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">&amp;CONTROL<br>

      &nbsp; title&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'MD',<br>

      &nbsp; calculation&nbsp;&nbsp; = 'cp',<br>

      &nbsp; dt&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 20.d0,<br>

      &nbsp; isave&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 5,<br>

      &nbsp; nstep&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 10,<br>

      &nbsp; etot_conv_thr = 5.d-7,<br>

      &nbsp; prefix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 'test',<br>

      &nbsp; pseudo_dir&nbsp;&nbsp;&nbsp; = '/opt/espresso-4.3.1/pseudo',<br>

      &nbsp; restart_mode&nbsp; = 'from_scratch',<br>

      &nbsp; verbosity&nbsp;&nbsp;&nbsp;&nbsp; = 'high',<br>

      &nbsp; iprint&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 1<br>

      /<br>

      &amp;SYSTEM<br>

      &nbsp; ibrav&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 0,<br>

      &nbsp; celldm(1)&nbsp;&nbsp; = 34.015084,<br>

      &nbsp; nat&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 4,<br>

      &nbsp; ntyp&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 2,<br>

      &nbsp; ecutwfc&nbsp;&nbsp;&nbsp;&nbsp; = 25.,<br>

      &nbsp; ecutrho&nbsp;&nbsp;&nbsp;&nbsp; = 200.,<br>

      &nbsp; occupations = 'ensemble',<br>

      &nbsp; smearing&nbsp;&nbsp;&nbsp; = 'fd',<br>

      &nbsp; degauss&nbsp;&nbsp;&nbsp;&nbsp; = 0.02,<br>

      &nbsp; input_dft&nbsp;&nbsp; = 'PBE',<br>

      &nbsp; nbnd&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 30,<br>

      &nbsp; assume_isolated = 'makov-payne'<br>

      /<br>

      &amp;ELECTRONS<br>

      &nbsp; conv_thr&nbsp;&nbsp;&nbsp; = 5.d-7,<br>

      &nbsp; mixing_beta = 0.4d0,<br>

      &nbsp; startingwfc = 'random',<br>

      &nbsp; tcg&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = .TRUE.,<br>

      &nbsp; electron_velocities = 'zero',<br>

      &nbsp; electron_temperature = 'nose',<br>

      &nbsp; fnosee&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 300.,<br>

      &nbsp; ekincw&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 0.001,<br>

      &nbsp; orthogonalization = 'Gram-Schmidt'<br>

      /<br>

      &amp;IONS<br>

      &nbsp; ion_dynamics&nbsp;&nbsp;&nbsp; = 'verlet',<br>

      &nbsp; ion_temperature = 'nose',<br>

      &nbsp; ion_velocities&nbsp; = 'random',<br>

      &nbsp; remove_rigid_rot = .TRUE.,<br>

      &nbsp; tempw&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 623.d0,<br>

      &nbsp; ndega&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = -6,<br>

      &nbsp; nhpcl&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 1,<br>

      &nbsp; fnosep&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 24.,<br>

      /<br>

      ATOMIC_SPECIES<br>

      Ag&nbsp; 107.8682&nbsp;&nbsp; Ag.pbe-d-rrkjus.UPF<br>

      N&nbsp;&nbsp;&nbsp; 14.0067&nbsp;&nbsp;&nbsp; N.pbe-rrkjus.UPF<br>

      <br>

      ATOMIC_POSITIONS angstrom<br>

      Ag&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.467294548&nbsp; 12.585619859&nbsp; 10.268802850<br>

      Ag&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.293658753&nbsp; 10.453834050&nbsp; 12.214668134<br>

      N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.165456080&nbsp; 10.433924294&nbsp;&nbsp; 8.842653616<br>

      N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.807795851&nbsp; 10.451920023&nbsp;&nbsp; 9.956290174<br>

      <br>

      CELL_PARAMETERS {cubic}<br>

      1.&nbsp; 0.&nbsp; 0.<br>

      0.&nbsp; 1.&nbsp; 0.<br>

      0.&nbsp; 0.&nbsp; 1.<br>

    </font><br>

    <br>

    <br>

    If I run the above input file, I get the following error message:<br>

    <br>

    &nbsp;<font color="#3366ff">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>

      &nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; ions_print_info : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>

      &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; tcap and tnosep both true<br>

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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>

      &nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; read_namelists&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 19<br>

      &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; reading namelist ions <br>

&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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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