POSCAR file for Copper 211 surface
Posted: Mon Jan 14, 2013 5:23 pm
Can anyone suggest the right POSCAR file for Cu(211) surface?
I am Using this POSCAR the following is the con-File of POSCAR but I have a little bit doubt on the Lattice constant when I am viewing the POSCAR with ag- Command.
Your quick reply would be highly appreciated.
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POSCAR.con
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10000 RANDOM NUMBER SEED
0.0000 TIME
5.2467323160 12.4259084955 16.8888059687
90.0000000000 90.0000000000 90.0000000000
0 0
0 0 0
1
44
1.0
Cu
Coordinates of Component 1
1.31168307916306 1.84991453089375 6.97767091822543 1 1
3.93504923748919 1.84991453089375 6.97767091822543 1 2
5.24673231600000 6.13385352572746 6.22037033947767 1 3
2.62336615832613 6.13385352572746 6.22037033947767 1 4
1.31168307916306 3.99188402831062 5.46306976073003 1 5
3.93504923748919 3.99188402831062 5.46306976073003 1 6
5.24673231600000 1.84991453089375 4.70576918198225 1 7
2.62336615832613 1.84991453089375 4.70576918198225 1 8
1.31168307916306 6.13385352572746 3.94846860323450 1 9
3.93504923748919 6.13385352572746 3.94846860323450 1 10
5.24673231600000 3.99188402831062 3.19116802448683 1 11
2.62336615832613 3.99188402831062 3.19116802448683 1 12
1.31168307916306 1.84991453089375 2.43386744573920 1 13
3.93504923748919 1.84991453089375 2.43386744573920 1 14
0.00001843374657 1.67968949674773 9.13520057114098 0 15
2.62334774032857 1.67968932229274 9.13520064786162 0 16
1.31168308268557 6.00946542950630 8.50840116779798 0 17
3.93504925640278 6.00949616075059 8.50839601957602 0 18
5.24672453774154 3.94109738062302 7.86168184483472 0 19
2.62337393924516 3.94109718751296 7.86168220431975 0 20
1.31168307916306 8.27582302639944 6.97767091822543 1 21
3.93504923748919 8.27582302639944 6.97767091822543 1 22
5.24673231600000 0.13385352573322 6.22037033947767 1 23
2.62336615832613 0.13385352573322 6.22037033947767 1 24
1.31168307916306 10.41779252381630 5.46306976073003 1 25
3.93504923748919 10.41779252381630 5.46306976073003 1 26
5.24673231600000 8.27582302639944 4.70576918198225 1 27
2.62336615832613 8.27582302639944 4.70576918198225 1 28
1.31168307916306 0.13385352573322 3.94846860323450 1 29
3.93504923748919 0.13385352573322 3.94846860323450 1 30
5.24673231600000 10.41779252381630 3.19116802448683 1 31
2.62336615832613 10.41779252381630 3.19116802448683 1 32
1.31168307916306 8.27582302639944 2.43386744573920 1 33
3.93504923748919 8.27582302639944 2.43386744573920 1 34
0.00001843374657 8.10559799225342 9.13520057114098 0 35
2.62334774032857 8.10559781779845 9.13520064786162 0 36
1.31168308268557 0.00946542951192 8.50840116779798 0 37
3.93504925640278 0.00949616075624 8.50839601957602 0 38
5.24672453774154 10.36700587612883 7.86168184483472 0 39
2.62337393924516 10.36700568301864 7.86168220431975 0 40
3.93476820721090 3.99211555766861 10.08758393696340 0 41
1.31158940240363 3.99211555766861 10.08758393696340 0 42
2.62317880480727 6.13339162717805 10.84512393736432 0 43
5.24635760961456 6.13339162717805 10.84512393736432 0 44
I am Using this POSCAR the following is the con-File of POSCAR but I have a little bit doubt on the Lattice constant when I am viewing the POSCAR with ag- Command.
Your quick reply would be highly appreciated.
--------------------------------------------------------------------------------
POSCAR.con
--------------------------------------------------------------------------------
10000 RANDOM NUMBER SEED
0.0000 TIME
5.2467323160 12.4259084955 16.8888059687
90.0000000000 90.0000000000 90.0000000000
0 0
0 0 0
1
44
1.0
Cu
Coordinates of Component 1
1.31168307916306 1.84991453089375 6.97767091822543 1 1
3.93504923748919 1.84991453089375 6.97767091822543 1 2
5.24673231600000 6.13385352572746 6.22037033947767 1 3
2.62336615832613 6.13385352572746 6.22037033947767 1 4
1.31168307916306 3.99188402831062 5.46306976073003 1 5
3.93504923748919 3.99188402831062 5.46306976073003 1 6
5.24673231600000 1.84991453089375 4.70576918198225 1 7
2.62336615832613 1.84991453089375 4.70576918198225 1 8
1.31168307916306 6.13385352572746 3.94846860323450 1 9
3.93504923748919 6.13385352572746 3.94846860323450 1 10
5.24673231600000 3.99188402831062 3.19116802448683 1 11
2.62336615832613 3.99188402831062 3.19116802448683 1 12
1.31168307916306 1.84991453089375 2.43386744573920 1 13
3.93504923748919 1.84991453089375 2.43386744573920 1 14
0.00001843374657 1.67968949674773 9.13520057114098 0 15
2.62334774032857 1.67968932229274 9.13520064786162 0 16
1.31168308268557 6.00946542950630 8.50840116779798 0 17
3.93504925640278 6.00949616075059 8.50839601957602 0 18
5.24672453774154 3.94109738062302 7.86168184483472 0 19
2.62337393924516 3.94109718751296 7.86168220431975 0 20
1.31168307916306 8.27582302639944 6.97767091822543 1 21
3.93504923748919 8.27582302639944 6.97767091822543 1 22
5.24673231600000 0.13385352573322 6.22037033947767 1 23
2.62336615832613 0.13385352573322 6.22037033947767 1 24
1.31168307916306 10.41779252381630 5.46306976073003 1 25
3.93504923748919 10.41779252381630 5.46306976073003 1 26
5.24673231600000 8.27582302639944 4.70576918198225 1 27
2.62336615832613 8.27582302639944 4.70576918198225 1 28
1.31168307916306 0.13385352573322 3.94846860323450 1 29
3.93504923748919 0.13385352573322 3.94846860323450 1 30
5.24673231600000 10.41779252381630 3.19116802448683 1 31
2.62336615832613 10.41779252381630 3.19116802448683 1 32
1.31168307916306 8.27582302639944 2.43386744573920 1 33
3.93504923748919 8.27582302639944 2.43386744573920 1 34
0.00001843374657 8.10559799225342 9.13520057114098 0 35
2.62334774032857 8.10559781779845 9.13520064786162 0 36
1.31168308268557 0.00946542951192 8.50840116779798 0 37
3.93504925640278 0.00949616075624 8.50839601957602 0 38
5.24672453774154 10.36700587612883 7.86168184483472 0 39
2.62337393924516 10.36700568301864 7.86168220431975 0 40
3.93476820721090 3.99211555766861 10.08758393696340 0 41
1.31158940240363 3.99211555766861 10.08758393696340 0 42
2.62317880480727 6.13339162717805 10.84512393736432 0 43
5.24635760961456 6.13339162717805 10.84512393736432 0 44