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北京石油化工学院2026年研究生招生接收调剂公告
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yuwenxianglong

铁杆木虫 (正式写手)


[交流] 【求助】Abinit分轨道电子态密度中l=0,l=1,l=2,.....的意义

非常感谢大家帮忙
#
# ABINIT package : DOS file
#
# nsppol = 1, nkpt =  726, nband(1)=  48
# Tetrahedron method
# For identification : eigen(1:3)=  -0.801  -0.766  -0.751
#
# Fermi energy :      -0.15479872
#
# The local DOS (in electrons/Hartree for one atomic sphere)
# and integrated local DOS (in electrons for one atomic sphere) are computed.
# at 44001 energies (in Hartree) covering the interval
# between   -0.9000 and    1.3000 Hartree by steps of 0.00005 Hartree.
#
# Local DOS (columns 2-6) and integrated local DOS (columns 7-11),
# for atom number iat=    1  iatom=    1
# inside sphere of radius ratsph=    3.070805E+00 Bohr.
#
# energy(Ha)  l=0      l=1      l=2      l=3      l=4    (integral=>  l=0     l=1     l=2     l=3     l=4
   -0.90000   0.0000   0.0000   0.0000   0.0000   0.0000              0.00    0.00    0.00    0.00    0.00

(1)l=0是否对应于S电子轨道?l=1对应p,l=2对应d,l=3对应f?
        那么l=4对应于哪个轨道,怎么会多出一个来?
(2)计算O原子的分波态密度是,明明价电子只有2s2p4,怎么也会有“ l=0      l=1      l=2      l=3      l=4”五个?是不是处理数据时只需要前两个呢?
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lzl8181

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bingmou(金币+1): 感谢参与 2011-02-16 19:20:22
yuwenxianglong(金币+1): 谢谢 2011-02-18 07:45:47
板里用abinit的比较少,我在学自学课程中也遇到过类似问题,你可以到这个论坛上注册一下问问:http://forum.abinit.org/
     里面有程序作者和使用者解答。
2楼2011-02-16 18:34:53
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wenjlu

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★ ★
youzhizhe(金币+2): 谢谢交流。 2011-02-17 13:44:32
yuwenxianglong(金币+5): 谢谢 2011-02-18 07:44:20
l=4 对应于g波。  这是d f 电子轨道失去一定对称性(拓展或杂化)形成的可能性的g波。

[ Last edited by wenjlu on 2011-2-17 at 15:59 ]
3楼2011-02-17 11:08:19
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锐利的碎片

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zzy870720z(金币+1): 谢谢交流 2011-02-17 19:26:43
yuwenxianglong(金币+3): 谢谢 2011-02-18 07:44:53
4.11 I have performed a calculation for a system which definitely doesn't have d, f,... electrons whereas there are blocks of DOS corresponding to such electrons in the PDOS file. Is that normal?
Yes. This is because in a solid spherical symmetry is lost and the wave functions have non-zero coefficients for all angular momenta.
http://elk.sourceforge.net/faq.html
4楼2011-02-17 15:27:51
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简单回复
fzx20085楼
2011-02-18 16:37   回复  
引用回帖:
Originally posted by 锐利的碎片 at 2011-02-17 15:27:51: 4.11 I have performed a calculation for a system which definitely doesn't have d, f,... electrons whereas there are blocks of DOS corresponding to such electrons in the PDOS file. Is that normal? ...

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