[Pw_forum] error in rdiaghg

[Eyvaz Isaev]

Dear Sergei,

You can try to change the diagonalization key, i.e.
"cg" instead of davidson.

Regards,
Eyvaz.

--- Sergei Lisenkov <proffess at yandex.ru> wrote:
> Dear PWscf users,
> 
> I got the error after 68 steps. How to solve it?
> 
> .....
> Entering Dynamics;  it =    68   time =  0.00324
> pico-seconds
> 
>   new lattice vectors (alat unit) :
>    1.000195559  -0.000001730   0.000000653
>   -0.000001730   1.000165067   0.000000632
>    0.000000653   0.000000632   1.000186077
>   new unit-cell volume =   9266.0639 (a.u.)^3
>   new positions in cryst coord
> C       -0.071238291   0.306426380  -0.376621113
> C        0.033239385   0.271946752  -0.439817355
> ... 
> Ekin =     0.77391739 Ryd   T =  325.1 K  Etot = 
> -750.51524601
> 
>      NEW-OLD atomic charge density approx. for the
> potential
>   NEW K-POINTS
>    0.0000000   0.0000000   0.0000000   2.0000000
> 
>      total cpu time spent up to now is   8115.42
> secs
> 
>      iteration #  1     ecut=    35.00 ryd    
> beta=0.10
>      Davidson diagonalization with overlap
>      ethr =  9.43E-06,  avg # of iterations = 14.0
> 
>      total energy              =  -751.19329655 ryd
>      estimated scf accuracy    <     0.14888871 ryd
> 
>      total cpu time spent up to now is   8137.06
> secs
> 
>      iteration #  2     ecut=    35.00 ryd    
> beta=0.10
>      Davidson diagonalization with overlap
>      ethr =  5.64E-05,  avg # of iterations =  4.0
> 
>      total energy              =  -751.24683236 ryd
>      estimated scf accuracy    <     0.06564089 ryd
> 
>      total cpu time spent up to now is   8152.35
> secs
> 
>      iteration #  3     ecut=    35.00 ryd    
> beta=0.10
>      Davidson diagonalization with overlap
>      ethr =  2.49E-05,  avg # of iterations =  6.0
> 
>      total energy              =  -751.28577433 ryd
>      estimated scf accuracy    <     0.01460215 ryd
> 
>      total cpu time spent up to now is   8178.24
> secs
> 
>      iteration #  4     ecut=    35.00 ryd    
> beta=0.10
>      Davidson diagonalization with overlap
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from rdiaghg : error #       716
>      info =/= 0
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 
> Thanks for any help,
> Best wishes,
> Sergey
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> Pw_forum at pwscf.org
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