[Pw_forum] using *_extrapolation in pw

Sergey Lisenkov proffess at yandex.ru
Mon Apr 2 21:17:35 CEST 2007


 Dear all,

  I noticed that when I use wfc(pot)_extrapolation='second_order' (according to tutorial, it should speed up calculations) in pwscf, job (in parallel) hangs somewhere in scf calculations, if I disable it (corresponds to 'none'), there are no such problems. Has anybody encountered such behavior? I am using pgi-7.0.2 on cray xd1, acml, -D__XD1 flag.

 Sergey



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