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[xianghjun <xhongjun@mail.ustc.edu.cn>]

I also have the same problem and wish somebody to help us.
Best Regards
xianghjun
sefa dag wrote:

>  Dear Sir/Madam,
>
>    I have a convergence problem. Just I am trying to do test 
> calculations with  ABINIT program.
> I want to look at the surface phonons on the C(100) surface. For this 
> reason I am using  "t56.in" (from Tutorial)
> input file  as template. I am using Troullier-Martins pseudopotential 
> for C.
> When I run abinit program, program stops and it gave this error message:
>
> 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 ...
>
> I could not understand this. I increased number of bands. But it gave 
> the same result. Also I am using enaugh number of k-points.
> In the output file convergence
> of energy seems okey
> ...
> ...
> ...
> ETOT 36  -71.813161986653     5.761E-09 1.618E-08 9.264E-02 9.874E-06 
> 2.604E-02
> ETOT 37  -71.813161982648     4.006E-09 6.845E-09 8.051E-02 5.358E-06 
> 2.603E-02
> ETOT 38  -71.813161980057     2.591E-09 2.972E-09 7.442E-02 3.124E-06 
> 2.603E-02
> ETOT 39  -71.813161978387     1.669E-09 1.319E-09 7.091E-02 1.917E-06 
> 2.603E-02
> ETOT 40  -71.813161977299     1.088E-09 5.976E-10 6.872E-02 1.220E-06 
> 2.603E-02
> ETOT 41  -71.813161976579     7.207E-10 2.753E-10 6.730E-02 7.978E-07 
> 2.603E-02
> ETOT 42  -71.813161976095     4.834E-10 1.281E-10 6.635E-02 5.321E-07 
> 2.603E-02
> ETOT 43  -71.813161975767     3.280E-10 5.974E-11 6.571E-02 3.599E-07 
> 2.603E-02
> ETOT 44  -71.813161975543     2.244E-10 3.026E-11 6.527E-02 2.459E-07 
> 2.603E-02
> ETOT 45  -71.813161975388     1.544E-10 1.506E-11 6.496E-02 1.692E-07 
> 2.603E-02
> ETOT 46  -71.813161975281     1.078E-10 7.314E-12 6.475E-02 1.170E-07 
> 2.603E-02
> ETOT 47  -71.813161975206     7.419E-11 3.475E-12 6.461E-02 8.123E-08 
> 2.603E-02
>
> why it can not stop to do self-consistent calculation?
>
> In the input file there is tolvrs parameter. Tutorial says this must 
> be between  e-18 and e-22.
> i am taking:
> tolvrs1   1.0d-18       # SCF stopping criterion
> I also used toldfe parameter instead of this. It also gave the same 
> error.
>
> What can I do about it? Could you please help me about it?
>
> Thank You