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 Rodr?guez M. >> Dept. of Physics, Universidad Nacional de Colombia, Bogota >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jairo Arbey Rodr?guez M.
