[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

[Gabriele Sclauzero]

Dear Haowei Peng,
     in my experience this error may happen with GGA functionals when you push the scf 
threshold very low (let's say conv_thr below 10^(-10) ). Since you're hiding some relevant 
information of your input file (such as PP files, atomic coordinates and k-points) I 
cannot be sure if this is causing the problem.
In your case conv_thr = 1.0d-8, which is not that low, so there may be other problems, 
such as a wrong set of coordinates on input, a bad pseudopotential, ...
Maybe, you can try to increase the cutoffs.


HTH

GS


Haowei Peng wrote:
> Hi, all,
> 
> I am running a scf calclation, but it fails several times due to the 
> same reason.
> However, the relax calculation using similar parameters and input file 
> goes well.
> the input file looks:
> 
>  &control
>      calculation='scf'
>      restart_mode='from_scratch',
>      nstep=50,
>      pseudo_dir = '/home/haowei/tools/pwscf/pseudo/',
>      outdir='./results/'
>      prefix='pwscf'
>      etot_conv_thr = 1.0d-5,
>      forc_conv_thr = 1.0d-4,
>  /
>  &system
>       ibrav = 0,
>       celldm(1) =  6.501000,
>       nspin =  1
>       nat     = 28,
>       ntyp    = 3,
>       ecutwfc = 25,
>       ecutrho = 200,
>       occupations='smearing', smearing='gauss', degauss=0.001,
>       lda_plus_u=.false. Hubbard_U(1)=1.d-8
>  /
>  &electrons
>       mixing_mode     = 'plain'
>       mixing_beta     = 0.3
>       conv_thr        = 1.0d-8
>  /
> .....
> 
> and this is the crash file
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         4
>      from cdiaghg : error #       608
>      diagonalization (ZHEGV*) failed
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> thanks a lot
> 
> Best,
> -- 
> Haowei Peng
> Northwestern University
> Department of Physics & Astronomy
> 2145 Sheridan Rd.
> Evanston, IL 60208-3112
> 
> 
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-- 


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