#1 Unable to pass "jri" argument by soumyajyotih 15.04.2021 10:38

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.

#2 RE: Unable to pass "jri" argument by wortmann 16.04.2021 10:25

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

#3 RE: Unable to pass "jri" argument by soumyajyotih 17.04.2021 17:23

I can confirm that it's solved now.

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