[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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