Unable to pass "jri" argument

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#1 | Unable to pass "jri" argument datum

Thu Apr 15, 2021 10:38 am

soumyajyotih

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Posts:	9
Registered since:	04.10.2021

Hi Developers,

I am trying to specify the number of mesh points of the radial mesh as an input in the inpgen code. The file I have created is as follows.

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Rh-Fe-Rh
&input film=T /
&lattice latsys='hdp', a=5.13661676 /
3
45.1  0.000000  0.000000   4.194030
26.1  0.666667  0.666667   0.000000
45.1  0.333333  0.333333  -4.194030
&factor 1. 1. 1. /
&atom element="Rh" id=45.1 rmt=2.31 lmax=10 jri=627 dx=0.022 /
&atom element="Fe" id=26.1 rmt=2.23 lmax=10 jri=583 dx=0.020 /
&exco xctyp='vwn' /
&film dvac=52.00 /
&kpt nkpt=1936 /
 
 

When I generate the inp.xml file and look for the gridpoints, I see a different number.

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grep radius inp.xml 
         <mtSphere radius="2.31000000" gridPoints="763" logIncrement=".02200000"/>
         <mtSphere radius="2.23000000" gridPoints="737" logIncrement=".02000000"/>
 
 

Any idea why is that? For your reference, I have an input file with the above values which I have already calculated using fleur v26. Now, I am trying to adapt it to MaX5.1.

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#2 | RE: Unable to pass "jri" argument datum

Fri Apr 16, 2021 10:25 am (Last edited: Fri Apr 16, 2021 12:49 pm)

Thanks for this report. I must confess I looked into the code and could not understand why this does not work. We will investigate this in more detail and come back to you. Meanwhile, please change these parameters directly in inp.xml.

EDIT: I think I fixed the bug. Should not be present in the development version/future versions.
Daniel

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#3 | RE: Unable to pass "jri" argument datum

Sat Apr 17, 2021 5:23 pm

I can confirm that it's solved now.

Dr. Soumyajyoti Haldar (He/Him/His)
Postdoctoral Researcher | AG Heinze
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstraße 15 | 24098 Kiel | Germany

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