the Calculation about periodic system
lifj
yon... at gmail.com
Thu Dec 4 09:31:14 UTC 2008
Hi, Every body!
I am a new user of cp2k. I have to ask a very superficial
question, because, I found that I can not figure out it by myself,
finally.
Please look at the cell section of the input file for a
periodic system:
&CELL
#Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and
Mermin, 77
UNIT
SCALED_ANGSTROM
A 1.60500000 -2.77994155
0.00000000
B 1.60500000 2.77994155
0.00000000
C 0.00000000 0.00000000
5.21000000
&END
CELL
&COORD
Mg 0.33333333 0.66666667 0.25000000 1.60500000
0.92664718 1.30250000
Mg 0.66666667 0.33333333 0.75000000 1.60500000
-0.92664718 3.90750000
&END
COORD
Why are there six colums in &COORD section, and what does every
column means? Any words for me will be helpful. Looking forward for
your reply!
Thank you for your time!
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