[ERROR] [Atoms] incomplete mapping found.

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Daniele Varsano, andrea.ferretti, andrea marini, myrta gruning

[ERROR] [Atoms] incomplete mapping found.

Postby sdwang » Mon Oct 29, 2018 4:07 pm

Dear users and developers,
I test the USPP for the Yambo-4.3.0, and I compiled it succesfully. The p2y is OK but when run yambo, it complains:
<03s> P0011: [WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
P0011: [ERROR] STOP signal received while in :[05] Dynamic Dielectric Matrix (PPA)
P0011: [ERROR] [Atoms] incomplete mapping found.

What the error could be?

Thanks in advance.

Dest,


Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn
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Re: [ERROR] [Atoms] incomplete mapping found.

Postby Daniele Varsano » Mon Oct 29, 2018 4:17 pm

Dear Shudong,
please note this is an experimental feature and it has been tested mainly for Hartree-Fock calcualtions.
Nevertheless and error should have been issued before arriving to that point.
If you want to share your input and pseudo we will have a look and fix it.

Many thanks,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: [ERROR] [Atoms] incomplete mapping found.

Postby sdwang » Mon Oct 29, 2018 4:36 pm

Dear Daniele,
Thank you for your quick reply.
Attached are the input of QE.

Thanks´╝ü

Shudong
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S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn
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Re: [ERROR] [Atoms] incomplete mapping found.

Postby xianzhong » Sat Jan 05, 2019 1:06 pm

Dear all,

I want to calculate the quasi-particle band structure of GaN, I also got the same error information.

Dr. Xianzhong Zhou
Guangdong University of Technology
Guangzhou China
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