ABINIT Discussion Forums

Hello all,

I tried to run the tutorial regarding the ab initio MD calculation provided by the official website:
http://www.abinit.org/documentation/hel ... oldyn.html

However, there is no HIST file generated. I tried to change ionmov to other possible values but
still doesn't work. Therefore, the python script provided in the tutor that analyzes the results also
doesn't work. Can any figure out what wrong with it?

BTW, I'm running this example in my own laptop which means there is no MPI environment. Could
it be an issue? For your convenience, I've attached the input file although it is exactly a built-in
tutorial file.

Thanks,
SP.

// input file ==========================

#parallelization
paral_kgb 0
npband 10
npfft 3
npkpt 1
bandpp 2

prtden 0
prtwf 0
prteig 0
ecut 3.

#SCF cycle parameters
tolvrs 1.d-3
nstep 50

#K-points and sym
occopt 3
kptopt 0
nkpt 1
nsym 1

#Molecular Dynamics parameters
ionmov 9
ntime 50
dtion 100
mdtemp 3000 3000
tsmear 0.009500446

#Cell and atoms definition
acell 3*12.81
rprim
1 0 0
0 1 0
0 0 1
natom 32
ntypat 1
typat 32*1
znucl 13.0
nband 80
xred
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.25000000E+00 0.25000000E+00
0.25000000E+00 0.00000000E+00 0.25000000E+00
0.25000000E+00 0.25000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.50000000E+00
0.00000000E+00 0.25000000E+00 0.75000000E+00
0.25000000E+00 0.00000000E+00 0.75000000E+00
0.25000000E+00 0.25000000E+00 0.50000000E+00
0.00000000E+00 0.50000000E+00 0.00000000E+00
0.00000000E+00 0.75000000E+00 0.25000000E+00
0.25000000E+00 0.50000000E+00 0.25000000E+00
0.25000000E+00 0.75000000E+00 0.00000000E+00
0.00000000E+00 0.50000000E+00 0.50000000E+00
0.00000000E+00 0.75000000E+00 0.75000000E+00
0.25000000E+00 0.50000000E+00 0.75000000E+00
0.25000000E+00 0.75000000E+00 0.50000000E+00
0.50000000E+00 0.00000000E+00 0.00000000E+00
0.50000000E+00 0.25000000E+00 0.25000000E+00
0.75000000E+00 0.00000000E+00 0.25000000E+00
0.75000000E+00 0.25000000E+00 0.00000000E+00
0.50000000E+00 0.00000000E+00 0.50000000E+00
0.50000000E+00 0.25000000E+00 0.75000000E+00
0.75000000E+00 0.00000000E+00 0.75000000E+00
0.75000000E+00 0.25000000E+00 0.50000000E+00
0.50000000E+00 0.50000000E+00 0.00000000E+00
0.50000000E+00 0.75000000E+00 0.25000000E+00
0.75000000E+00 0.50000000E+00 0.25000000E+00
0.75000000E+00 0.75000000E+00 0.00000000E+00
0.50000000E+00 0.50000000E+00 0.50000000E+00
0.50000000E+00 0.75000000E+00 0.75000000E+00
0.75000000E+00 0.50000000E+00 0.75000000E+00
0.75000000E+00 0.75000000E+00 0.50000000E+00

// files file =======================================

tmoldyn_01.in
tmoldyn_01.out
tmoldyn_in
tmoldyn_out
tmoldyn_tmp
/home/pipidog/Programs/abinit-7.10.4/tests/Psps_for_tests/13al.pspnc

Hi,

To get the _HIST file, which is in the NetCDF format, you need to compile abinit with NetCDF and etsf_io support.
Please read this HowTo to compile abinit on Ubuntu with netcdf support.

Good luck

Jordan