[Pw_forum] cp.x: interpolation tables recalculation

[Jairo Arbey Rodriguez Martinez]

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 ...
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The antecedents
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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'
 #
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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