[Pw_forum] Necessary to increase the number of interactions: NSTEP and NITER

[Wyllian Bezerra da Silva - WBS]

Greetings! 


Friends, please necessary to make more of the 100
dynamic and electronic interactions. What I must make
to increase the interactions. When I use to niter >
100 and nstep > 100, occurs error: 

IOS = 80
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error #   99
i/o error in davcio
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...


Click in link below to see out of a citosina molecule:


INPUT:
http://www.biophysics.hpg.com.br/download/simulacoes/PWSCF/DNA/citosina/testes/citosina.in

OUTPUT:
http://www.biophysics.hpg.com.br/download/simulacoes/PWSCF/DNA/citosina/testes/citosina.out



It could help me?


Wyllian


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