[Pw_forum] Doubt in workfunction example for Al100

Bipul Rakshit bipulrr at gmail.com
Wed Mar 18 10:49:49 CET 2015


In espresso, there is an example to find the workfunction of Al. In the
run_example, the input for the the macroscopic average is the following
cat > Al100.avg.in <<EOF
1
Al100.pot
1.D0
1440
3
3.835000000
EOF

In this file the quantity "3.835" i saw in average.f90 as "awin         !
the size of the window for macroscopic averages"

So my doubt is how we can choose this no. Can we get the information from
another file prerun file, like Al100.pot, or something else.

Also in run_example there is another quantity vSlab

vSlab=`grep "17.8087" Al100.avg.out | cut -d \  -f 10`

So how the value correspond to "17.8087" is assign as vSlab?

Kindly help me in this matter.

regards
-- 
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
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