Dear Ashkan Shekaari,
Please check the documentation, for example in
<QE_ROOT>/PP/Doc/INPUT_PROJWFC.def:
text {
Order of m-components for each l in the output:
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi),
sin(l*phi)
where phi is the polar angle:x=r cos(theta)cos(phi), y=r
cos(theta)sin(phi)
This is determined in file flib/ylmr2.f90 that calculates spherical
harmonics.
for l=1:
1 pz (m=0)
2 px (real combination of m=+/-1 with cosine)
3 py (real combination of m=+/-1 with sine)
for l=2:
1 dz2 (m=0)
2 dzx (real combination of m=+/-1 with cosine)
3 dzy (real combination of m=+/-1 with sine)
4 dx2-y2 (real combination of m=+/-2 with cosine)
5 dxy (real combination of m=+/-2 with sine)
}
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sun, 8 May 2016, 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]> 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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