[Pw_forum] Error

2010-09-16 Thread Bipul Rakshit
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[Pw_forum] Error

2010-09-16 Thread Paolo Giannozzi
Bipul Rakshit wrote: > I am running some scf/relax calculation in AIX machine, and it shows the > following error > > from read_pseudo_mesh : error # 1 > Reading pseudo file (R) for K remove DOS control-M characters from K pseudopotential file: cat "file-with-ctrl-M" | tr -d

[Pw_forum] Re [8] : US-PP of Au

2010-09-16 Thread Huiqun Zhou
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[Pw_forum] Single Cell vs Super-Cell

2010-09-16 Thread Peter O Orondo
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[Pw_forum] where does pp.x get degauss from for plot_num = 3?

2010-09-16 Thread J. D. Burton
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[Pw_forum] problems with converge of geometric optimization

2010-09-16 Thread Stefano de Gironcoli
except for the first 2 atoms and a few more in the cell the forces are below threshold... The energy criterion is probably already satisfied (it usually converge faster than the forces). Are the atoms with comparatively large forces close to each others and alway the same or are they a random

[Pw_forum] vc-relax problem when calculate lattice parameters

2010-09-16 Thread Wang Di
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[Pw_forum] problems with converge of geometric optimization

2010-09-16 Thread Stephan Rix
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[Pw_forum] vc-relax problem when calculate lattice parameters

2010-09-16 Thread mohnish pandey
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