Yambo Community Forum

Dear developer,
I try to calculate the optical absorption of Sb2Te3, but I meet some problem when initialize via "Yambo -N"
The following is what I do.
1, I use QE 4.3 to do nscf_DFT calculation, the input and potential can be found in the attachment.
I succeed to get the wave function.
2, I use "p2y -N -S -F data-file.xml" to build wave function for yambo.
It works.
3. I use "yambo -i" to get "yambo.in", you can find it in the attachment.
The use "yambo -N" to do the initialization.
It does not work. Here is the error report.
==================================================================================
<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> Shells finder |####################| [100%] --(E) --(X)
<05s> [02.04] K-grid lattice
<05s> [02.05] Energies [ev] & Occupations
<05s> [WARNING]Metallic system
<05s> [03] Transferred momenta grid
<06s> X indexes | | [000%] --(E) --(X)Segmentation fault
==================================================================================
Could please tell me what is wrong here, and what to do next?
Thank you very much.

The error_report file for YAMBO.

The input file for QE calculation.

Dear Peizhe Tang,
It looks related to the k-point sampling, in your qe input file I can see that there is a mispelling: instead of True. It is possible that there are non symmorphic symmetris that are disturbing yambo.

Best,

Daniele

Hi Daniele,
Thank you very much for your reply. I will have a try.
Best wishes
Peizhe

Daniele Varsano wrote:Dear Peizhe Tang,
It looks related to the k-point sampling, in your qe input file I can see that there is a mispelling:

Code: Select all

 force_symmorphic = .Ture.

instead of True. It is possible that there are non symmorphic symmetris that are disturbing yambo.

Best,

Daniele

Dear Daniele,
I change the setting as "force_symmorphic = .True.'. But it still does not work.
The error reports likes this:
========================================================================

__ __ ______ ____ _____
/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/

<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> Shells finder |####################| [100%] --(E) --(X)
<19s> [02.04] K-grid lattice
<19s> [02.05] Energies [ev] & Occupations
<19s> [WARNING]Metallic system
<19s> [03] Transferred momenta grid
<19s> X indexes | | [000%] --(E) --(X)Segmentation fault
=======================================================================
I do not know, what is wrong here.
Best wishes
Peizhe

Daniele Varsano wrote:Dear Peizhe Tang,
It looks related to the k-point sampling, in your qe input file I can see that there is a mispelling:

Code: Select all

 force_symmorphic = .Ture.

instead of True. It is possible that there are non symmorphic symmetris that are disturbing yambo.

Best,

Daniele

Dear Peizhe,
Not easy at all to understand the problem. We would need to reproduce the error.
Before do that, my advise is to switch to a newer release of QE and Yambo.
You can download a 5.x version from the qe webpage and the 3.4 of yambo from the svn of qe forge. You will find two directory named stable and devel (may be you just did it). The 3.4 is the devel directory. When compiling it remember to configure with the --with-p2y=5.0 , if the error persist post here your inputs and reports.

Best,

Daniele