ABINIT Discussion Forums

Hi everyone,

I have trouble restarting MD simulations with the restartxf variable and HIST file. I have two problems as detailled below. Any help would be greatly appreciated.
I use abinit/6.10.3

Looking at the tutorial on molecular dynamics, I used dmtype 12 and restartxf -1.

The first problem is that the HIST file is NOT CREATED with ionmov 12.
Strangely enough ionmov 8 does create the HIST file, so I continued with ionmov 8.

Puting restartxf -1 I tried to continue the MD run. It does not work, the calculations restarts from the beginning.
(The same problem arise with ionmov 2 the HISt file is generated by not read in case if restart.)

Is there anything wrong with my input file (see below)?
Thank you for any advice.

Jean-Paul

--------------

ionmov 8 #ionmov 13
ntime 1000

#optcell 1
#bmass 10
nnos 4
#mdtemp 300 300

# Crystalline aluminum : computation of the total energy
#
# Convergence with respect to k points


#Definition of occupation numbers
occopt 4

tsmear 0.04


prtcif 1
kptrlen 30.6

nband 12


#ntime 10
dilatmx 1.05
ecutsm 0.5

#Definition of the unit cell
acell 3*7.6 # This is equivalent to 7.60 7.60 7.60 15.082


#Optimization of the lattice parameters


#Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 13 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Aluminum.


######PARA####
#bandpp 1
#paral_kgb 1
#npkpt 1
#npband 12
#istwfk *1

#accesswff 1

#########



#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization

#Definition of the planewave basis set
ecut 6.0 # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials
tolmxf 1d-10

chkprim 0
nsym 1
#Definition of the atoms
natom 4 # There is only one atom per cell
typat 4*1 # They both are of type 1, that is, Aluminum.
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom

0.0000000 0.0000000 0.0000000
0. 0.5 0.5
0.5 0. 0.5
0.5 0.5 0