[Q-e-developers] About non-consistent band structure of using electric field of PWSCF

[Kelvin Xiaoqing Tian]

Dear developers,

 

I have a question about: efield, use it to calculate the bandstructure of a system with Z direction have an electric field of 0.001 a.u.

 

I know I can use efield_cart(3)=0.001 for scf calculation by automatic generated k-mesh,

 

But for ‘bands’ calculation, with specified k points, how should I set efield to get band structure calculation with Z axis electric field = 0.001 au, x, y direction with 0 electric field?

 

Thanks,

Kelvin

 

发件人: Layla Martin-Samos [mailto:lmartinsamos at gmail.com] 
发送时间: 2012年8月27日星期一 15:57
收件人: Kelvin Xiaoqing Tian
抄送: q-e-developers at qe-forge.org
主题: Re: [Q-e-developers] could not download pwcond in qe-forge

 

Dear Kelvin, Phonon, pwcond and neb can be found in the following address:

http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse <http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18> &frs_package_id=18

with the names neb-5.0.1.tar.gz (for espresso-5.0.1), PHonon-5.0.1.tar.gz and pwcond-5.0.1.tar.gz . You just need to dwonload these files and put it inside espresso-5.0.1/archive directory.

If your problem is related with the automatic download facility provided be espresso Makefiles. Some days ago I sent an email to pw_forum, with the explanation. You need to download plugins_list-5.0.1, move the file to espresso-5.0.1/install/plusings_list.

best regards

Layla

2012/8/26 Kelvin Xiaoqing Tian <xqtian at szu.edu.cn>

Dear Developers,

 

I could not find pwcond, PWneb or Phonon in the project list of qe-forge.

Are these restricted for download?

Could you please help me for download it.

 

Best,

Kelvin

 

 

Dr. Kelvin Xiaoqing Tian

Lecturer

College of Physics and Technology, 

Shenzhen University,

Shenzhen 518060, Guangdong, China

Email: xqtian at szu.edu.hk

Phone: +86-755-26536219 <tel:%2B86-755-26536219> 

 


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