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引用回帖:

I want to plot Band structure by use
Case.Spaghetti_ene file but I don't know, what are the five columns in this
file? Could you please let me know, how can I plot Band structure by
Case.Spaghrtti_ene file and or other files?

Answer

引用回帖:

The first three columns correspond to coordinates of the particular k-point,
the 4th column is the total distance of your path in the k-space, and the
last column is the actual energy corresponding to this k-point and energy
band. Bands are listed below each other.

To plot the band structure you need only the 4th and 5th columns. The first
three are there mainly for you orientation and to allow you to label
important points in your band structure correctly.

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121樓2008-12-28 12:04:57

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wysong

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wuli8(金幣+4,VIP+0):感謝您的交流！(*^__^*) ……

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Originally posted by zhangyunli at 2008-12-25 10:43:

好像不行

謝謝你的答復(fù) 我是這樣做的：首先用FSM初步達(dá)到一個(gè)反鐵磁的自洽結(jié)果然后運(yùn)行正常的GGA 在這個(gè)結(jié)果的基礎(chǔ)上面我就可以加軌道耦合了呵呵

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122樓2008-12-28 14:56:20

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wuli8

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引用回帖:

Originally posted by wysong at 2008-12-28 14:56:

謝謝你的答復(fù) 我是這樣做的：首先用FSM初步達(dá)到一個(gè)反鐵磁的自洽結(jié)果然后運(yùn)行正常的GGA 在這個(gè)結(jié)果的基礎(chǔ)上面我就可以加軌道耦合了呵呵

感謝交流

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123樓2008-12-28 15:05:19

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wuli8

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★ ★ ★
csfn(金幣+3,VIP+0):many thanks, 辛苦了

Ask

引用回帖:

I read userguide and plot my band structure according to that.
> The process is
> after a successful scf
> making case.klist_band
> x lapw1 -band
> x lapw2 -qtl -band
> editing case.insp
> x spaghetti
> plot ...
>
> my questions:
>
> 1- I saw case.energy but I want to know from which file I can
> calculate band gap and band width exactly and how.
>
> 2. Is there any difference between bandstructure of one case with the
> same case.klist_band but different case.klist ?
>

Answer

引用回帖:

1.A possible (probably not the fastest) route is as follows :
Plot the spaghetti, to start with.
Get the K0-value at which the gap occurs (eg. GAMMA point)
Get EFERMI from case.outputt.
Examine (eigen)energy values at K0 in case.output1 : The energy
difference between EFERMI and the
next E value is the required energy gap.
Similarly, knowing the k-values where band extrema (min,max) occur (
see spaghetti plot),
you can obtain the bandwidth from examination of E(K) values in
case.output1.

2. YES ! Increasing the case.klist set, in principle, improves accuracy
of SC potential.
See UG pg. 19 - "x kgen"

[ Last edited by wuli8 on 2008-12-28 at 17:05 ]

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124樓2008-12-28 17:02:37

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wuli8

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csfn(金幣+3,VIP+0):many thanks, 辛苦了

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引用回帖:

Do you mean I should use the imaginary and real part values in the file
case.epsilon to calculate the reflectivity? Today I tried to calculate the
reflectivity of anatase TiO2, but the obtained values of reflectivity are
less than 35% in the range of 200-900nm. While my experimental values are
more than 80%. What's the matter?

Answer

引用回帖:

> Do you mean I should use the imaginary and real part values
> in the file case.epsilon to calculate the reflectivity?

I mean only what is written at the top of page 131 of the
usersguide. That is, "All dielectric tensor components can
be found in file case.epsilon[up|dn]."

> Today I tried to calculate the reflectivity of anatase TiO2, but
> the obtained values of reflectivity are less than 35% in the
> range of 200-900nm. While my experimental values are
> more than 80%. What's the matter?

The reflectivity comes after a lot of post-processing.
Why not go back to the more "raw" theoretical results.

I suggest you do the following:
1) find previous DFT-based calculations on anatase TiO2.
One that seems particulary relevant is PRB 51, 13023 (1995).
It even mentions reflectivity calculations.
2) Compare your band structure, DOS and computed dieletric
functions to the ones in the above paper.
3) Check your scissor-shift. Did you use a scissor shift? Note
that (for normal incidence) the reflectivity is
r = (n-1)^2/(n+1)^2.
A scissor shift lowers the value of epsilon(0), which lowers
the theoretical value of the reflectivity.

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125樓2008-12-28 17:23:49

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求助

首先向版主道歉在這里問一個(gè)與使用wien2k無關(guān)的問題呵呵

我想讓各為用wien2k的戰(zhàn)友們幫忙了解一下有在蘭州的同學(xué)嗎蘭州有用wien2k或者vasp來做材料設(shè)計(jì)的研究單位嗎麻煩大家了呵呵

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126樓2008-12-28 19:15:38

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wuli8

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引用回帖:

Originally posted by wysong at 2008-12-28 19:15:
首先向版主道歉在這里問一個(gè)與使用wien2k無關(guān)的問題呵呵

我想讓各為用wien2k的戰(zhàn)友們幫忙了解一下有在蘭州的同學(xué)嗎蘭州有用wien2k或者vasp來做材料設(shè)計(jì)的研究單位嗎麻煩大家了呵呵

127樓2008-12-28 22:28:56

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wysong

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求助

各位大俠我想用xcrsden來做電子密度圖看看我的體系是否有軌道有序現(xiàn)象，但是得到的圖一直顯示是球形很明顯是有問題我已經(jīng)在in2文件中按照DOS上顯示的能量區(qū)間選擇了我想要顯示原子的區(qū)間不知道該怎么辦了呵呵有那位高手幫幫忙啊謝謝了這個(gè)東西很麻煩能用QQ指點(diǎn)一下嗎我的是292222016 非常感謝��！

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128樓2008-12-29 15:36:25

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wax54

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★ ★ ★ ★ ★
wuli8(金幣+5,VIP+0):感謝您的交流！(*^__^*) ……

使用wien2k時(shí)候需要的看圖工具是不是一共有三個(gè)啊，包括
xcrysden：用于查看晶格結(jié)構(gòu)和電荷密度
gnuplot：用于查看DOS和電荷密度
ghostview：用于查看能帶結(jié)構(gòu)
斑竹，我的理解是否爭(zhēng)��？

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打錯(cuò)了

，我是想說是否正確？

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