The ABINIT Users Mailing List ( CLOSED )

[Szieberth Denes <dino@iris.inc.bme.hu>]

Dear abinit users,
I try to get the energy/wavefunction of an inorganic, non-conducting 
polymer chain which has a large unit cell. The geometry is from x-ray 
diffraction. The input file is the following:


---

optcell 0
ionmov  0

iscf=3


acell 10.83640 15.79070 18.15710 angstrom
angdeg 76.31300 76.56100 70.86500

ntypat 7
znucl  42 15 16 6 1 29 53

natom 120
typat 4*1
      8*2
      2*3
      40*4
      60*5
      3*6
      3*7

xred

(the coordinate list is quite long, if it is interesting I can include 
that as well)

ecut  8.0

kptopt 1

ngkpt 4 4 4
nshiftk 1

nstep 100
toldfe 1.0d-6


diemac 8.0

prtgeo 1
prtden 1

---

the scf cycles are not converging with iscf=5 either. I have also tried 
to change the diemac parameter to 2 and 4 without success.

What other parameters are available to experiment with in case of 
insulators? What other data should I send to the list in order to make my 
problem more clear?

cheers,

Denes