The ABINIT Users Mailing List ( CLOSED )

[Lilia Boeri <lilia@pil.phys.uniroma1.it>]

Dear Hongjun,
You should raise nstep, as the code suggests. The error message is telling 
you that you are doing too few self-consistent cycles.
Lilia


> Dear users of ABINIT:
>   When I calculate Wurzite  InN ,I have some trouble in SCF cycles.
> It says:
>    scfcge: WARNING -
>   Potential-based CG line minimization has trouble to converge.
>   ...
>   nstep=  100 was not enough SCF cycles to converge;
>   maximum residual=  5.771E-10 exceeds tolwfr=  1.000E-15
>   ...
> 
> My input file contains:
> 
>  acell 3*3.54
>  rprim   0.5 -0.8660254037 0
>          0.5  0.8660254037 0
>          0   0        1.6101694915
>  iscf   5
>  natom  4
>  ntype  2
>  type  1 1 2 2
>  xred  0.33333333  0.66666667  0.00000000
>        0.66666667  0.33333333  0.50000000
>        0.33333333  0.66666667  0.37500000
>        0.66666667  0.33333333 -0.12500000
>  zatnum 49.0 7.0
>  ecut 50
>  nband 30
>  enunit 2
>  ixc    2
>  kptopt       1
>  ngkpt        8 8 8
>  nshiftk      1
>  shiftk         0.0 0.0 0.5
>  mkmem        0
>  occopt       7
>  prtvol       1
>  nstep       100
>  tolwfr       1.0d-15
> 
> What is wrong ?
> 
> Thanks in advance!
> Regards,
> 
> Xianghjun
> 

-- 
Lilia Boeri
e-mail: lilia@pil.phys.uniroma1.it