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k points
Posted: Sun Aug 10, 2014 10:47 am
by samaneh
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
Re: k points
Posted: Sun Aug 10, 2014 9:35 pm
by Daniele Varsano
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
Re: k points
Posted: Mon Aug 11, 2014 3:08 pm
by samaneh
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
Re: k points
Posted: Mon Aug 11, 2014 3:54 pm
by Daniele Varsano
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
Re: k points
Posted: Mon Aug 11, 2014 5:08 pm
by samaneh
Dear Daniele
Thanks
Best
S. Ataei