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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
SUT
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"The job of a scientist is to generate wrong ideas as fast as possible."
-- Murray Gell-Mann
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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
. , Shushanhu Road, Hefei, 230031, China**,
E-mail: didi5158 @gmail.ocm** ,*
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student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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