The ABINIT Users Mailing List ( CLOSED )

[Hongjun Xiang <xhongjun@mail.ustc.edu.cn>]

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