[Pw_forum] md output

Sakhrawi Taoufek tsakhrawi at yahoo.com
Thu May 2 09:26:17 CEST 2013


dear, 

doing born openheimer molecular dynamics, in the job i modify the temperature but everytime i have the same output with 

================================
kinetic energy (Ekin) =     0.00000000 Ry
     temperature           =            NaN K
     Ekin + Etot (const)   =  -517.89584213 Ry
     Ions kinetic stress =       0.00 (kbar)
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
                                 0.00      0.00      0.00
.....
......
=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=

=================================
this is part of my input file :
=================================
&control
    calculation= 'md',
    prefix='*',
    iprint = 10,
    etot_conv_thr = 1d-5,      forc_conv_thr = 1d-4,
    dt=5.0,
    nstep=1000,
    restart_mode = 'from_scratch',
    tstress = .true.,    tprnfor = .true.,
    pseudo_dir = '$PSEUDO_DIR',    outdir='$TMP_DIR'
/
&system
      ibrav =2,      celldm(1)=5.631,
      nat =4,        ntyp =3,      ecutwfc =60,
/
&electrons
      mixing_mode = 'plain' ,          mixing_beta = 0.7,
      diagonalization = 'david' ,      conv_thr = 1.0d-5,
      electron_maxstep=1000,
/
&ions
    ion_dynamics='verlet',
    ion_temperature='rescale-v',        nraise=1.0,
    tempw=350.D0,   (300.D0  ,   320.D0 ....)       
ATOMIC_POSITIONS {alat}
   atm1     0.00000000   0.00000000   0.00000000   0 0 0
   atm2     0.50000000   0.50000000   0.50000000   0 0 0
   atm3     0.25000000   0.25000000   0.25000000    0 0 0
   atm4     0.75000000   0.75000000   0.75000000    0 0 0
K_POINTS {automatic}
   6 6 6 1 1 1
==========================================
Anyone has the same problem?
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