<DIV> hello everybody,</DIV>
<DIV>      i want to get the dynamics matrix file of the molecule H2O. so i first do a scf calculation and then a ph.x one. but i cannot get this file</DIV>
<DIV> &CONTROL<BR>                       title = H2O ,<BR>                 calculation = 'scf' ,<BR>                restart_mode = 'from_scratch' ,<BR>                  wf_collect = .true. ,<BR>                      outdir = '/home/pwscf/tmp/' ,<BR>                  pseudo_dir = '/home/pwscf/espresso-3.2.3/pseudo/' ,<BR>                      prefix = H2O ,<BR>                     disk_io = 'default' ,<BR>                   verbosity = 'default' ,<BR>                     tstress = .false. ,<BR>                     tprnfor = .true. ,<BR>                      lberry = .false. ,<BR>                        gdir = 1 ,<BR> /<BR> &SYSTEM<BR>                       ibrav = 1,<BR>                   celldm(1) = 10.0,<BR>                         nat = 3,<BR>                        ntyp = 2,<BR>                     ecutwfc = 25 ,<BR>                     ecutrho = 100 ,<BR> /<BR> &ELECTRONS<BR>            electron_maxstep = 100,<BR>                 mixing_mode = 'local-TF' ,<BR>                 mixing_beta = 0.8 ,<BR>             diagonalization = 'cg' ,<BR> /<BR>ATOMIC_SPECIES<BR>    O   16.00000  H_US.van <BR>    H    1.00000  O_US.van <BR>ATOMIC_POSITIONS angstrom <BR>    O     -0.364400000    0.906200000    0000000000    <BR>    H      0.081400000    1.756500000    0.000000000    <BR>    H     -0056900000   -0.003200000    0.000000000    <BR>K_POINTS automatic <BR>  4 4 4   0 0 0 </DIV>
<DIV>.............................................</DIV>
<DIV>the result is </DIV>
<DIV>iteration #100     ecut=    25.00 Ry     beta=0.80<BR>     CG style diagonalization<BR>     ethr =  1.11E-07,  avg # of iterations =  3.0</DIV>
<DIV>     total cpu time spent up to now is    382.55 secs</DIV>
<DIV>     total energy              =   -63.94952377 Ry<BR>     Harris-Foulkes estimate   =   -63.94952369 Ry<BR>     estimated scf accuracy    <     0.00003432 Ry</DIV>
<DIV>     End of self-consistent calculation</DIV>
<DIV>     convergence NOT achieved, stopping</DIV>
<DIV>..............................................</DIV>
<DIV>Then i do a ph.x calculation</DIV>
<DIV>H2O    <BR> &INPUTPH<BR>                      outdir = '/home/pwscf/tmp/' ,<BR>                      prefix = H2O ,<BR>                      fildyn = 'H2O.dyn' ,<BR>        niter_ph=50,<BR>                       epsil = .false.,<BR>                       trans = .true.,<BR>        ldisp = .true.,<BR>                        elph = .false.,<BR>                         zue = .true.,<BR>        nq1=4,nq2=4,nq3=4,<BR> /</DIV>
<DIV>.............................................</DIV>
<DIV>but as a result i cannot get the H2O.dyn(?) file</DIV>
<DIV>I don't know whether the scf convergence will affect the result so much?and what is the reason i cann't get the file. any reply would be greatly appreciated.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV><br><!-- footer --><br><hr>
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