[Pw_forum] how to print trajectory and velocity pw.x

Ananya Mondal ananyamondol3 at gmail.com
Fri Sep 28 18:03:27 CEST 2012


Hi,
I am a new user of quantum espresso. I have downloaded one MD input file from
http://www.vlab.msi.umn.edu/events/download/
and able to run the molecular dynamics on the ground-state BO surface
using the pw.x (quantum espresso 5.0.1). The out files are like md.out,
pwscf.md, pwscf.mix1, pwscf.msd.dat, pwscf.rdf.dat, pwscf.wfc1,

>From the standard md.out, I can visualize the ionic possition in xcrysden.

Is it possible to save the ionic POSITION and VELOCITY at every MD step
in a separate file in pw.x  (I know its possible for CP.x)?
what keyword I have to use?
can anyone explain, what is printed in  pwscf.md, pwscf.mix1

Here is my input
 &CONTROL
  nstep        = 50,
  dt           = 10.D0,
  calculation  = "md",
  outdir       = "./",
  pseudo_dir      = "./",
  restart_mode = "restart",
  disk_io="high"
  verbosity="high"
/
&SYSTEM
  nosym       = .TRUE.,
  ibrav       = 1,
  celldm(1)   = 10.D0,
  nat         = 4,
  ntyp        = 2,
  ecutwfc     = 24.0D0,
  ecutrho     = 144.0D0,
  occupations = "smearing",
  degauss     = 0.01D0,
  smearing    = "gauss",
/
&ELECTRONS
  diagonalization='cg'
  conv_thr    = 1.D-7,
  mixing_beta = 0.5D0,
/
&IONS
  tempw             = 500.D0,
  ion_temperature   = "rescaling",
  nraise            = 1,
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
H   1.0  H.US_PBE.RRKJ3.UPF
C  12.0  C.US_PBE.RRKJ3.UPF
ATOMIC_POSITIONS { bohr }
C        0.000000000   0.000000000   0.000000000  0 0 0
C        2.100000000   0.000000000   0.000000000
H       -1.600000000   0.400000000   0.000000000
H        3.600000000  -0.400000000   0.000000000
K_POINTS { gamma }

Thanking You
A



More information about the users mailing list