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
k points
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Daniele Varsano
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Re: k points
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
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/
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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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
Re: k points
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
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.
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: k points
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
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/
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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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am