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["Sam M. Vinko" <Sam.Vinko@physics.ox.ac.uk>]

From your output file:

There are not enough bands to get charge balance right

(this is actually also anticipated in the input file that you are using!)

Increase the number of bands in your calculation from 20 to something higher (say 40). You'll have to do it for all the steps.

Sam

____________________________________

Sam M. Vinko

Atomic & Laser Physics

Clarendon Laboratory - University of Oxford

Parks Road, Oxford OX1 3PU, UK

Tel: +44 (0) 1865 272 301

E-mail: sam.vinko@physics.ox.ac.uk

On 5 Oct 2009, at 12:23, bond james wrote:

hi 2 all,
 I am new to Abinit user and not very much expert in setting parameters.
First of all , is there any option so that i can get all the questions posted to the forum on my gmail ID ??? Please advice.

Secondly i want to calculate linear and non linear optic properties of YVO4. So being a starter i edit the GaAs example (i know that the convergance are too low) but first of all i want to see that my input files is right or not. Please help.
I am getting error as

chkneu : ERROR -
  Initialization of occ, with occopt=   1
  There are not enough bands to get charge balance right
 Action : modify input file ...
  (check the pseudopotential charges, the variable charge,
  and the declared number of bands, nband)

 leave_new : decision taken to exit ...

INPUT file
===================
ndtset 6

#First dataset : SC run with kpoints in the IBZ
   iscf1  3
  nband1  4    
  nstep1 25  
 kptopt1 1
 nbdbuf1 0
 prtden1 1   getden1 0   getwfk1 0    ! Usual file handling data

#Second dataset : NSC run with large number of bands, and points in the IBZ
    iscf2 -2 
   nband2 20  ! This number of bands might be too low for non-linear optics and real part of linear optics
   nstep2 25
  kptopt2  1
  getwfk2  1   getden2 1   ! Usual file handling data

#Third dataset : NSC run with large number of bands, and points in the the full BZ
    iscf3 -2 
   nband3 20  ! This number of bands might be too low for non-linear optics and real part of linear optics
   nstep3 25
  kptopt3  3
  getwfk3  2   getden3 1   ! Usual file handling data


#Fourth dataset : ddk response function along axis 1
   iscf4 -3
  nband4 20   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep4  1  nline4  0
 kptopt4  3

   nqpt4  1  qpt4  0.0d0 0.0d0 0.0d0
  rfdir4  1 0 0
 rfelfd4  2
 getwfk4  3

#Fifth dataset : ddk response function along axis 2
   iscf5 -3
  nband5 20   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep5  1  nline5  0
 kptopt5  3

   nqpt5  1  qpt5  0.0d0 0.0d0 0.0d0
  rfdir5  0 1 0
 rfelfd5  2
 getwfk5  3

#Sixth dataset : ddk response function along axis 3
   iscf6 -3
  nband6 20   ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep6  1  nline6  0
 kptopt6  3

   nqpt6  1  qpt6  0.0d0 0.0d0 0.0d0
  rfdir6  0 0 1
 rfelfd6  2
 getwfk6  3


#Data common to all datasets
 nshiftk 1
 shiftk  0.0 0.0 0.5
 getwfk -1
 ngkpt  4  4  3      

 acell  1.00 1.00 1.00
 # amu  88.90585  50.9415 15.9994
 diemac 2.0
 ecut 10.00           
 iscf 3
 ixc 3
 natom  12
 ntypat  3
 occopt 1,
 rprim  
13.451076 0.00000000000000 0.00000000000000
0.00000000000000 13.451076 0.00000000000000
6.725538 6.725538 5.942245
 xred 
 -0.12500000 -0.37500000 0.25000000
0.12500000 0.37500000 -0.25000000
-0.37500000 -0.12500000 -0.25000000
0.37500000 0.12500000 0.25000000
-0.19530000 -0.12920000 0.39060000
-0.19530000 0.23860000 0.39060000
-0.26140000 0.30470000 -0.10940000
0.37080000 0.30470000 -0.10940000
0.19530000 0.12920000 -0.39060000
0.19530000 -0.23860000 -0.39060000
0.26140000 -0.30470000 0.10940000
-0.37080000 -0.30470000 0.10940000
 tnons 72*0.0
 typat 2*1 2*2 8*3
 znucl  39 23 8

please help and advice how to proceed.
Thanks 2 all of you,
Dev, JRF
Univeristy of Delhi