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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 请问 GW 近似计算时，赝势选择有要求否？
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ApolloYang

木虫 (正式写手)

[求助] 请问 GW 近似计算时，赝势选择有要求否？

vasp5.2的赝势有所更新
在potpaw_LDA 中
赝势有很多种，比如Silicon就有
Si
Si_d_GW
Si_d_GW_nr
Si_f_GW
Si_sv_GW
……
很多种。
那么 GW近似计算对赝势的选取有什么要求吗？
后缀GW是什么意思？
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1楼 2012-03-21 10:21:34
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wuli8

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【答案】应助回帖

Dear VASP users,

After long and careful consideration we have decided to
release a new set of POTCAR files covering the periodic table.
This includes GW potentials for almost all elements.

The potentials have been tested using standard DFT-"benchmark" runs
(see the data_base file in the tar files).
In most cases the potentials are literally identical to the
previous releases, but ALL have been recalculated using
a new version of the PAW generation code, to
include additional information allowing for calculations
with meta-GGA functionals. The present potentials can be
used in VASP.4.6, but we strongly recommend to use them only
in VASP.5.X, since some compatibility issues might emerge
(e.g. LDA+U).

Notable updates:
Many of the 4d and 5d potentials have been updated
to improve f-scattering properties. This decreases the lattice
constants slightly for metals, and it might make a substantial
difference for strongly ionic TM compounds (including oxides).

As you will realize, we now have a large number of potentials
for some elements. The rules which potential to use are
identical to previous releases (nothing new here).

Of course the GW potentials are all "new".
As you will see (database) they give virtually identical results
to the standard potentials, and it is safe to assume
that one can use the GW potentials instead of standard
LDA/GGA potential for groundstate calculations, without
deteriorating the results. In fact, we believe the
GW potentials are generally at least as good as the old standard
potentials, but might be much better for some "groundstate" properties
including EFG and NMR (well, matter of fact, these are
properties related to excitations).

However, the GW potentials yield much better scattering
properties at high energies well above the Fermi-level
(typically up to 10-20 Ry above the vacuum level).
We believe that this is important for GW and RPA calculations,
although firm proof is still missing.

For GW calculations, we also recommend to treat as
many electrons as computationally feasible as valence
electrons (e.g. use Zn_sv_GW for GW, whereas the Zn or Zn_GW
potentials are sufficiently accurate for groundstate calculations).

The LDA and PBE sets are identical, except for the lanthanides,
for which only PBE potentials are available.

You will find the new potentials on the download-portal and
on the vasp5 account of the ftp server.

Cheers,

Georg Kresse
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3楼2013-09-02 16:43:16
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wuli8

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2楼2013-09-02 16:27:05
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刘仕晨

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引用回帖:
3楼: Originally posted by wuli8 at 2013-09-02 16:43:16
Dear VASP users,

After long and careful consideration we have decided to
release a new set of POTCAR files covering the periodic table.
This includes GW potentials for almost all elements.

Th ...

请问，我们组里面购买了vasp，但是要从哪里获取最新的势库呢，我们好像还是很老的版本。
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4楼2013-09-03 09:43:27
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liliangfang

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【答案】应助回帖

源代码有更新的话，赝势库也会更新。估计你的源代码是老版本的
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5楼2013-09-03 10:42:12
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