[Pw_forum] cp.x: interpolation tables recalculation

[Stefano de Gironcoli]

I think the proble mis that you started from a volume that is too small 
and the cell tends to expand thus requiring longer arrays in order to 
describe the same cutoff  and since the recalculation of arrays is not 
implemented the code stops.
try to start from a larger volume.
stefano de Gironcoli


Jairo Arbey Rodriguez Martinez wrote:
> Dear users of quantum espresso
>
> I ask you any help about the next error message:
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------
>  nfi    ekinc  temph  tempp        etot      enthal       econs
> econt    vnhh   xnhh0    vnhp   xnhp0
>  4429 23.54842 ******   37.4 -3407.45376 -3407.45376 -3406.10550
> -3382.55708  0.0000  0.0000 -0.0005 -0.1518
>   Delta V(G=0):   0.041783Ry,    1.136964eV
> application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1[cli_1]:
> aborting job:
> application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from  newnlinit : error #         1
>     interpolation tables recalculation, not implemented yet
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------
> The antecedents
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------
> I wish to calculate GaAs with defects (volume calculation). In order
> to do, I have begun with a supercell 2x2x2 of 64 atoms, 32 of Ga and
> 32 of As in their ideal positions. My first objective is to do a
> variable cell calculation (vc-cp) in order to apply to the cell with
> defects later, and to obtain the new volume and the relax positions.
> The task was divided in minor task, as following: (all is executed
> using cp.x, of espresso-4.0.4, ultrasoft pbe pseudos)
>
> i) electronic minimization
>   #
>  relax_0.in--> electron_dynamics='damp', electron_damping=0.2
> ion_dynamics='none'
>  relax_1.in--> electron_dynamics='damp', electron_damping=0.2
> ion_dynamics='none'
>  #
> ii) ion dynamics
>  #
>  relax_2.in--> electron_dynamics='damp', electron_damping=1.0
> ion_dynamics='damp',ion_damping=0.5 ,
>  relax_3.in--> electron_dynamics='damp', electron_damping=0.5
> ion_dynamics='damp',ion_damping=0.1 ,
>  relax_4.in--> electron_dynamics='damp', electron_damping=0.2
> ion_dynamics='damp',ion_damping=0.05 ,
>  relax_5.in--> electron_dynamics='damp', electron_damping=0.2
> ion_dynamics='damp',ion_damping=0.002 ,
>  #
> iii) ion dynamics with thermostat
>  #
> relax_16.in--> electron_dynamics='damp',electron_damping=0.2,grease=0.999,ion_dynamics='damp',ion_damping=0.002,greasp=0.999,ion_temperature='nose',tempw=300.,fnosep=9.00,
>  #
> iv) Parrinello-Rahman Dynamics
>  #
> relax_18.in-->
> electron_dynamics='damp',electron_damping=0.5,grease=0.999,
> ion_dynamics='damp',ion_damping=0.5,greasp=0.999,
> cell_dynamics='pr',cell_damping=0.9,greash=0.9999,press=0.0D0,wmass=2.50D0,cell_temperature='nose',temph=300.,fnoseh=4.00,cell_dofree='xyz'
>  #
> ------------------------------------------------------------------------------------------------------
> In the last step I got the message I have pasted at the beginning of
> this e-mail. I am very grateful with any light about it.
> --
> Jairo Arbey Rodríguez M.
> Dept. of Physics, Universidad Nacional de Colombia, Bogota
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