The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear nh nh,

I see at least one problem : you should use another stopping criterion than toldfe 1.0d-6 .

Use e.g. tolvrs, with a value that might be 1.0d-12 . 

Hard to tell more without the output file.

If you have other problems, please set ntime to 10 nstep to 20 (this is to generate

an output file of reasonable size) and send your output file.

MgO being an insulator, you

should succeed to use the minimal set of bands, so either suppress again nband, or

set it to the minimal number needed for your pseudopotentials.

Xavier

On 08 Aug 2006, at 03:15, nh nh wrote:

   Dear Abinit Users, I can't opt MgO cell. Although I have used both primitive form and conventional form; I raise nband to 50!. For example, here is my input (in primitive form):

 

 

#Optimization of the lattice parameters

optcell 2

ionmov 3

ntime 300

dilatmx 1.5

ecutsm 0.5

getwfk -1

prtgeo 1

nband 50

#spgroup 225

#brvltt -1

#Definition of the unit cell

acell 2.9778 2.9778 2.9778 angstrom

angdeg 60 60 60

#chkprim 0

#Definition of the atom types

ntypat 2

znucl 12 8

#Definition of the atoms

natom 2

typat 1 2

xred

0.0 0.0 0.0

0.500000 0.500000 0.500000

ecut 15.0

nstep 300

 toldfe 1.0d-6

diemac 2.0

 

 

****

At the end, I see:

scfcge : ERROR -
 Potential-based CG line minimization not converged after 13 restarts.
 Action : read the eventual warnings about lack of convergence.
 Some might be relevant. Otherwise, raise nband.

leave_new : decision taken to exit ...

 

         Could you help me for this! Thank you very much!

  Nguyen Ha

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