Hello all,
I am having trouble producing a full trajectory to be visualized in VMD
using car-parrinello molecular dynamics. I am attempting to perform a
car-parrinello molecular dynamics run on a crystalline benzene system and
convert the resulting trajectory to a .pdb for visualization. I am not
receiveing any errors in either the md run or the cppp.x run but the .pdb
that is output by cppp.x only has a single frame, not the 60 frames that I
would like. I have attached my input below, excluding the position
portions, any help would be appreciated!
*INPUT to cp.x*
&CONTROL
calculation = 'md',
restart_mode = 'from_scratch' ,
pseudo_dir = '/projects/nasc5274/espresso-5.3.0/pseudo' ,
prefix = 'BNZtsest' ,
disk_io = 'high' ,
verbosity = 'high' ,
etot_conv_thr = 1.0D-4 ,
nstep = 60,
iprint = 1,
isave = 1,
dt = 5.0,
/
&SYSTEM
ibrav = 0,
nat = 48,
ntyp = 2,
ecutwfc = 40 ,
ecutrho = 160 ,
vdw_corr = 'XDM',
nr1b = 10,
nr2b = 10,
nr3b = 10,
input_dft = 'vdw-df2',
/
&ELECTRONS
conv_thr = 1.D-8 ,
mixing_beta = 0.5D0 ,
/
&IONS
ion_dynamics = 'verlet',
ion_temperature = 'nose',
tempw = 150.D0
/
*INPUT to cpp.x*
&INPUTPP
prefix = 'BNZtsest' ,
fileout = 'traj' ,
ldynamics = '.true' ,
lrotation = '.false' ,
lpdb = '.true',
nframes = 50 ,
atomic_number(1) = 1, atomic_number(2) = 12 ,
ndr = 50 ,
lpdb = '.true' ,
/
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