No subject
Sat Jul 21 16:05:02 CEST 2012
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
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