24小时热门版块排行榜

返回列表

ljw4010

荣誉版主 (职业作家)

小木虫从头派教主

应助: 116 (高中生)
贵宾: 5.434
金币: 26571.7
散金: 4305
红花: 69
沙发: 10
帖子: 4104
在线: 889.1小时
虫号: 3019479
注册: 2014-03-05
专业: 半导体微纳机电器件与系统
管辖: 计算模拟

[求助] WIEN2k+BolTzTraP做自旋极化时，自洽总能合成问题请教！

以前没做过自旋极化的计算，现在在合成能量上出了问题：

自旋极化计算自洽分能量有case.energydn_??和case.energydn_??的分能量各20个，
1.Boltztrap 用的总能怎么合成？
2.我改进了下gather_energy.pl程序，原始代码是做耦合的代码，我在这里改动了下：

3.改动后下：

4.但是不知这样做行得通不？

回复此楼

不要说话

1楼 2015-05-06 08:54:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ljw4010

荣誉版主 (职业作家)

小木虫从头派教主

应助: 116 (高中生)
贵宾: 5.434
金币: 26571.7
散金: 4305
红花: 69
沙发: 10
帖子: 4104
在线: 889.1小时
虫号: 3019479
注册: 2014-03-05
专业: 半导体微纳机电器件与系统
管辖: 计算模拟

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