k points

Run-time issues concerning Yambo that are not covered in the above forums.

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k points

Postby samaneh » Sun Aug 10, 2014 10:47 am

Hi there,
Would you please explain how
can we convert iku units of k points in yambo input file to cart.coord. in units 2pi/alat
as in pwscf output file?
Best regards
S. Ataei, University of Tehran, Iran
S. Ataei, PhD student at University of Tehran, Iran.
samaneh
 
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

Re: k points

Postby Daniele Varsano » Sun Aug 10, 2014 9:35 pm

In the report you should find both units. Anyway you can convert from a unit to other using the ypp -k k utility.
Best
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: k points

Postby samaneh » Mon Aug 11, 2014 3:08 pm

Dear Daniele,
Thanks
but I read the page "http://www.yambo-code.org/input_file/ypp/ypp_kk.php" about ypp -k k
and I want to convert the k point 0.5 0 0 in rlu to iku
so the ypp.in is:
bzgrids # [R] BZ Grid
K_grid # [R] K-grid analysis
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
cooOut= "iku" # Points coordinates (out) cc/rlu/iku/alat
% GWKpts
0.50 | 0.00 | 0.00 | # GW K-point grid
then I run ypp and it lists 30 k points which are in r_setup!!!
Would you please help me with this problem?
Best
S. Ataei
S. Ataei, PhD student at University of Tehran, Iran.
samaneh
 
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

Re: k points

Postby Daniele Varsano » Mon Aug 11, 2014 3:54 pm

You have to close the kpt namelist in your input.
In output you will have the list in the out unit you asked. Note that iku and rlu can be the same. You can also ask for cc and convert by yourself, should be not a difficult task.
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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Joined: Tue Mar 17, 2009 2:23 pm

Re: k points

Postby samaneh » Mon Aug 11, 2014 5:08 pm

Dear Daniele
Thanks
Best
S. Ataei
S. Ataei, PhD student at University of Tehran, Iran.
samaneh
 
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am


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