it is explained in the projwfc.x input documentation
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC
stefano
On 07/05/2016 21:37, ashkan shekaari wrote:
Dear experts,
in quantum mechanics, the quantum number *m* is between *-l *and* l *:
-l<=m<=l
and so m=-1, 0, +1 for l=1. but in the output of a pdos calculation,
values of m
are seen as follows:
state # 9: atom 1 (Mo ), wfc 5 (l=2 m= 1)
state # 10: atom 1 (Mo ), wfc 5 (l=2 m= 2)
state # 11: atom 1 (Mo ), wfc 5 (l=2 m= 3)
state # 12: atom 1 (Mo ), wfc 5 (l=2 m= 4)
state # 13: atom 1 (Mo ), wfc 5 (l=2 m= 5)
Is, for example, (l=2 , m= 1) equivalent to m=-2 or
(l=2 m= 1)------> m=-2
(l=2 m= 2)------> m=-1
(l=2 m= 3)------> m=0
(l=2 m= 4)------> m=1
(l=2 m= 5)------> m=2
?
*--*
/All the best,/
/Ashkan Shekaari/
/Plasma Physics Research Center, Science and Research Branch, /
/I A U, 14778-93855 Tehran, Iran./
On Sun, May 8, 2016 at 12:06 AM, ashkan shekaari <[email protected]
<mailto:[email protected]>> wrote:
Dear experts,
in quantum mechanics, the quantum number *m* is between *-l *and*l
*: -l<=m<=l
and so m=-1, 0, +1. but in the output of a pdos calculation,
values of m
are seen as follows:
state # 9: atom 1 (Mo ), wfc 5 (l=2 m= 1)
state # 10: atom 1 (Mo ), wfc 5 (l=2 m= 2)
state # 11: atom 1 (Mo ), wfc 5 (l=2 m= 3)
state # 12: atom 1 (Mo ), wfc 5 (l=2 m= 4)
state # 13: atom 1 (Mo ), wfc 5 (l=2 m= 5)
Is, for example, (l=2 , m= 1) equivalent to m=-2 or
(l=2 m= 1)------> m=-2
(l=2 m= 2)------> m=-1
(l=2 m= 3)------> m=0
(l=2 m= 4)------> m=1
(l=2 m= 5)------> m=2
?
*--*
/All the best,/
/Ashkan Shekaari/
/Plasma Physics Research Center, Science and Research Branch, /
/I A U, 14778-93855 Tehran, Iran./
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