[Pw_forum] cp.x: interpolation tables recalculation

[Jairo Arbey Rodriguez Martinez]

Dear Stefano Thanks for the clue. I go to try, but the calculation
must be restart from the begining.

2009/8/18 Stefano de Gironcoli <degironc at sissa.it>:
> 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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>
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-- 
Jairo Arbey Rodríguez M.