【活动】结合WIEN2K探讨Boltztrap软件的安装编译及正确使用方法 - 第一性原理 - 其他

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ted1277

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ljw4010: 金币+5, 谢谢交流！ 2015-05-06 21:20:25
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关于vasp＋boltztrap

现在的最新的BoltzTraP 1.2.5已经很支持vasp接口了，
在压缩包“util”文件夹里有vasp2boltztrap.py和vasp2boltztrap.txt两个文件
在系统上已经安装好ase（https://wiki.fysik.dtu.dk/ase/）的基础上

根据需要修改vasp2boltztrap.txt中的
# Example 1:
#sg = Spacegroup(1)
#ao.info = {'spacegroup': sg}

# Example 2. Here the unit cell in the POSCAR file is cubic (conventional):
sg = Spacegroup(122)
ao.info = {'spacegroup': sg, 'unit_cell': 'conventional'}

并将vasp2boltztrap.txt 改名为a.py
执行命令python a.py
显示
********
None

输出的 energies.boltztrap，struct，intrans，可以用于boltztrap计算

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51楼2015-02-02 22:30:31

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ljw4010: 回帖置顶 2015-05-06 21:20:37

Re: [Wien] Boltztrap for spin polarized materials

引用回帖:

Hi Gavin

Thanks it works...

Thanks for your input...
Regards

On Sun, Mar 8, 2015 at 9:11 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:

> In a terminal, run:
>
> path-to-BoltzTraP/src/x_trans -h BoltzTraP
>
> Change path-to-BoltzTraP to where BoltzTraP is located on your system.
> For example, path-to-BoltzTraP on my system is "~/boltztrap-1.2.5":
>
> ~/boltztrap-1.2.5/src/x_trans -h BoltzTraP
>
> In the output, you should see that you need the -up and -dn flags to run a
> spin polarized calculation. However, the spin polarized calculation needs
> to be a non-parallel calculation.
>
> The gather_energy.pl in "path-to-BoltzTraP/util" only works for parallel
> non-spin polarized calculations, but you could try to modify it so that it
> might work for parallel spin polarized and parallel spin orbit
> calculations. I have such a modified file, but it is a bit untested. If
> you want the modified file, let me know.
>
>
> On 3/8/2015 7:06 AM, Murugan Sundareswari wrote:
>
>> Dear All,
>>
>> We have been working on transport properties for some materials. We were
>> able to run boltztrap for normal materials. However when we run scf with
>> spin polarized calculation, Boltztrap does not work and gives an error
>> "ERROR IN OPENING FILE (look in output)"
>>
>> We are not sure if Boltztrap can be run for "spin polarized" materials.
>> we tried both normal and -so where in we get same error in both cases...
>>
>> Could some one highlight if we need to link any file or is it not
>> possible to use Boltztrap code for spin poplarized materials?
>>
>> Regards

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error in factorization while executing BoltzTrap

引用回帖:

Maybe the BoltzTraP interpolation scheme (src/fite4.F90) has failed because your k-mesh is too course. You could try increasing the number of k-points to create a fine k-mesh (x kgen) followed by regenerating case.energy[up/dn] (x lapw1 [-up/-dn]) before running BoltzTraP again (path-to-BoltzTrap/x_trans BoltzTraP[-up/-dn]).

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