The ABINIT Users Mailing List ( CLOSED )

[guillaume.herlem@univ-fcomte.fr]

Hi,
I would like to optimize 76 atoms in a crystaline cell but there is an 
oscillation of max grad (force/stress) around 2.10E-3 after numerous Broyd/MD 
steps. Do you have any suggestion for making this optimization succeeding?
Thanks in advance!
********************************************************
PS : More, there is a bug message at the end of my log file:
 bonds : BUG -

  Action : contact ABINIT group.
********************************************************

# PEI 2H2O SG 15
#Specific to ground state calculation
kptopt 1      
iscf   5
prtgeo 1
prtden  1

#Definition of the SCF procedure
nstep 20       
toldfe 1.0d-6   
diemac 35 
#diemix 0.5  

#Optimization of the lattice parameters
optcell 0
ionmov  3
ntime  260
dilatmx 1.0
ecutsm  0.5

#Definition of the unit cell
spgroup 15
spgaxor 1
spgorig 1
brvltt 4
acell 13.26 4.61 7.36 angstrom
angdeg 90 101 90
chkprim 0

#Definition of the atom types
ntype 4           
zatnum 1 6 7 8                               

#Definition of the atoms
natom 76
natrd 10           
type 2 3 4 1 1 1 1 1 1 1
xred
0 -.095 .086
0 .086 .25
.215 .276 .319
.069 -.231 .11
-.069 -.231 .062
.062 .209 .271
.142 .211 .294
.24 .256 .453
.239 .456 .267
.239 .098 .267

#Definition of the planewave basis set
ecut 24