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ada_ada_2002

铁虫 (小有名气)

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虫号: 2083925

[交流] 【请问】如何知道feff的计算有没有收敛？

最近在用FEFF9.0计算density of state. 发现在某一个能量氛围内DOS出现了一个很大的负峰，不知是什么问题，是因为计算没有收敛吗？
如果FEFF计算没有收敛会不会报错？怎么知道是否收敛？
还有一些相关的问题：
Fermi level要如何确定？
FEFF计算DOS是publishable的吗？为什么文章很少？

计算结果：
Fermi level (eV):  -4.843
#  Charge transfer : 0.361                                  ------这个值是做什么用的？
# Electron counts for each orbital momentum:
#    0    1.995                                                 -------这些值是做什么用的？
#    1    2.281
#    2    10.363
#    3    0.000
....
Preparing plane wave scattering amplitudes...
Searching for paths...
WARNING:  rmax > distance to most distant atom.
         Some paths may be missing.
         rmax, ratx 1.00000E-01  0.00000E+00
Rmax  0.1000  keep and heap limits 0.0000000 0.0000000
Preparing neighbor table
Internal path finder limit exceeded -- path list may be incomplete.
Paths found       0 (maxheap, maxscatt    1 0)
Eliminating path degeneracies...
Plane wave chi amplitude filter 2.50%
Unique paths    0,  total paths    0
Done with module 4: pathfinder.

Calculating EXAFS parameters...
doing ip =          1
Curved wave chi amplitude ratio 4.00%
Discard feff.dat for paths with cw ratio < 2.67%
path  cw ratio    deg nleg  reff
0 paths kept, 0 examined.
Done with module 5: F_eff.

Calculating chi...
Use all paths with cw amplitude ratio 4.00%
S02  1.000  Global sig2  0.00000
efermi:    479.030999999985
edge:    -0.1779771
omega(1): 478.493121188014
emxs(1): -0.715855911986287
Done with module 6: DW + final sum over paths.

非常感谢!!

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