problem about input of RPA calculation

Questions and doubts about the spin-dependent version of Yambo.

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problem about input of RPA calculation

Postby Peizhe » Thu Mar 07, 2013 11:40 pm

Dear all,
I am trying to calculate the EELS of Bi2Se3 slab with spin-orbital coupling at RPA level.
But I have some problems to generate the input of YAMBO for the optical properties calculation. And if I generate it by myself, the calculation can not be done and report as following:

=====================================================
<---> [01] Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> [02.05] Energies [ev] & Occupations
<01s> [03] Transferred momenta grid
<01s> [04] Game Over & Game summary
=====================================================
you can find the input and generated file in the attachment.
I am looking forward to your reply.
Best wishes
Peizhe Tang
Tsinghua University, Beijing
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Peizhe Tang, Ph.D.
Post-Doctor
Department of Physics
McCullough Building, Room 323
Stanford University
Stanford, CA 94305
Peizhe
 
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Location: Stanford University

Re: problem about input of RPA calculation

Postby Daniele Varsano » Fri Mar 08, 2013 12:05 am

Dear Pehize,
in order to help you, can you explain in more detail what is the problem you are encountering?
From the file you posted it is not very clear.
In the error-report-1 there is not input file, form the report it looks a setup calculation
I can see 2 input file in the error-report-2:
The yambo-error.in there is not a runlevel specified, so Yambo just do nothing, the yambo.in is an rpa input at finite q, and what is the report file for this input, and the error you have?

Cheers,

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: problem about input of RPA calculation

Postby Peizhe » Fri Mar 08, 2013 12:07 pm

Dear Daniele,
I am sorry for the misleading.
First of all, I do the self-consistent calculation with SOC NC pp via Quantum espresso 4.3 to generate the wave-function, then do a non-self consistent calculation with large K-points and nbnd.
Then I use p2y to transfer the wave-function and databases, it works.
Then I use "yambo -i -V all" to generate the "yambo.in", then use "yambo -N" to do the Data initialization, it works and generates the "r_setup" file and ndb file in SAVE.
Then I use " yambo -o c -V all" to generate the input for optical calculation, it gives me the "yambo-error.in" file, which does not contain the proper parameter.
And I set the parameter by hands and get "yambo.in" file, then use "yambo -N" to calculate. it does not work and generates the file "l" and "r".
PS: the wave-function files are extremely large in this calculation (about 37G),
Best wishes
Peizhe
Peizhe Tang, Ph.D.
Post-Doctor
Department of Physics
McCullough Building, Room 323
Stanford University
Stanford, CA 94305
Peizhe
 
Posts: 12
Joined: Mon Feb 04, 2013 3:40 pm
Location: Stanford University

Re: problem about input of RPA calculation

Postby Davide Sangalli » Fri Mar 08, 2013 1:21 pm

Dear Pehize,
if you are not able to properly generate a specific input file, this means that yambo is not allowed to perform that specific run for your system.
There could be many reasons for that.

I had a look to the yamb-error.in file and I read: Version 3.2.5
To be able to run calculations on a system with SO and spinors you should use the last yambo version: Version 3.3.0

Once you downloaded yambo Version 3.3.0, recall to compile both yambo and the interfaces and to generate a new SAVE dir with the new interfaces

Regards,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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Re: problem about input of RPA calculation

Postby Peizhe » Wed Mar 13, 2013 12:13 pm

Dear Davide,
I try to compile YAMBO_3.0, and it works.
Thank you very much.
Best wishes
Peizhe
Tsinghua University, Beijing
Peizhe Tang, Ph.D.
Post-Doctor
Department of Physics
McCullough Building, Room 323
Stanford University
Stanford, CA 94305
Peizhe
 
Posts: 12
Joined: Mon Feb 04, 2013 3:40 pm
Location: Stanford University


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