The ABINIT Users Mailing List ( CLOSED )

["john Bob" <bobjohn.lzu@gmail.com>]

Dear Abinit Users:
        I have done the acell optimization,and it was converged.But
when I use the converged acell to do another scf calculation ,I find
the cartesian force is much larger than the converged tolmxf.
        Is anything wrong with my configure file ,what's the
difference  between the two cartesian forces?
       Any advise is appreciated.


=======================================
v2o5.in:

acell 21.75453 6.73498 8.25432
rprim
   1.000000  0.000000  0.000000
   0.000000  1.000000  0.000000
   0.000000  0.000000  1.000000

#Definition of the atom types
#      14 kind of atoms
#       ['O', 'V']
ntypat 2
znucl  8 23

#Definition of tha atoms
natom  14
typat  1 1 1 1 1 1 1 1 1 1 2 2 2 2

xred
1.1769520088E-01  2.5000000000E-01  4.5665597737E-01
3.8230479912E-01  2.5000000000E-01  4.5665597737E-01
8.8230479912E-01  7.5000000000E-01  5.4334402263E-01
.....

natfixy 14
iatfixy 1 2 3 4 5 6 7 8 9 10 11 12 13 14

# Kpoints
kptopt 1
#ngkpt 4 4 4
ngkpt 3 3 3

getwfk -1

ecut 10

nstep 100
toldfe 1.0d-6

diemac 8.0

optcell 1
tolmxf 1.0d-4

ionmov 3
ntime 100
dilatmx 1.1
ecutsm 0.5

#Use GGA functional
ixc 11

===========================================================
SCF.in

acell    2.1951881203E+01  6.7960779141E+00  8.3292009550E+00 Bohr

rprim
   1.000000  0.000000  0.000000
   0.000000  1.000000  0.000000
   0.000000  0.000000  1.000000

#Definition of the atom types
#      14 kind of atoms
#       ['O', 'V']
ntypat 2
znucl  8 23

#Definition of tha atoms
natom  14
typat  1 1 1 1 1 1 1 1 1 1 2 2 2 2

xred    1.1289399161E-01  2.5000000000E-01  4.6076081641E-01
        3.8710600839E-01  2.5000000000E-01  4.6076081641E-01
        8.8710600839E-01  7.5000000000E-01  5.3923918359E-01
        ...

# Kpoints
kptopt 1
ngkpt 3 3 3


ecut 10

nstep 100
toldfe 1.0d-6
#toldff 1.0d-6

diemac 8.0

#Use GGA functional
ixc 11