dear all,<br><br>I want to calculate certain heterogeneous reaction on a solid surface.<br>First input the initial structure from previous pw.x relaxations.<br>Second I fixed ions and let electron damping calculation run; <br>
Then un-fixed the ions and let both electron  and ions damping calculations run.<br>Third I gave a random motion to the atoms in the system with amprp(1)~(3) = 0.01 <br>and then repeated second step to bring the system to the ground state.<br>
Fourth I added temperature (300K) to the system, using verlet schedule.<br><br>But the temperature continuously going down, from 1000K to 150K during the fisrt 3000 steps.<br>I think there might be something wrong with my cp.x calcuation.<br>
Do you think the amprp(1)~(3) = 0.01 of random motion is too small?<br><br>Here is the input of my dynamics process,<br> &CONTROL                                                                                 <br>                       title = 'CP' ,                                        <br>
                 calculation = 'cp' ,                                                  <br>                restart_mode = 'restart' ,                                           <br>                      outdir = '/disk5/nanjing/vega/cp/300/' ,   <br>
                      wfcdir = '/tmp/' ,                                                  <br>                  pseudo_dir = '/home/software/nanjing/vega/espresso-4.0.1/pseudo/' ,     <br>                      prefix = 'cp_molecular' ,<br>
                       nstep = 99999 ,<br>                          dt = 10,<br>                      iprint = 5,<br>                       isave = 150,                                                      <br> /                                                                                        <br>
 &SYSTEM                                                                                  <br>                       ibrav = 8,                                                         <br>                   celldm(1) =24.8624,<br>
                   celldm(2) = 0.8520,<br>                   celldm(3) = 1.6964,<br>                         nat = 147,                                                       <br>                        ntyp = 3,<br>                        nr1b = 20,<br>
                        nr2b = 20, <br>                        nr3b = 20,<br>                        nbnd = 630,                                                         <br>                   ecutwfc   =   30,<br>                   ecutrho   =  300,<br>
 /                                                                              <br>          <br> &ELECTRONS                          <br>           electron_dynamics = 'verlet',                         <br> /                                                                             <br>
 &IONS                                                                                    <br>                ion_dynamics = 'verlet'<br>             ion_temperature = 'nose',          <br>                       tempw = 300,          <br>
 /<br>..................<br>..................<br><br>best wishes,<br><br>vega<br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>Graduate student<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China  <br>****************************************************************************************************************** <br>