Hi,

I tested the graphene in the ground state calculation using the boron exciting. However, the total energy is not converge. And I tested other material, such gold, that is fine. However the graphene is not converge. Actually I performed similar calculations of graphene before using previous version of Exciting, which was quite fine. I copy my input.xml here:

<title>Graphene</title>
<structure speciespath="~/exciting_boron_tri/species">
<crystal scale="4.6533">
<basevect> 0.5 0.866025404 0.0 </basevect>
<basevect> -0.5 0.866025404 0.0 </basevect>
<basevect> 0.0 0.0 8.122 </basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.34" >
<atom coord="0.00 0.00 0.00" />
<atom coord="0.333333333 0.333333333 0.00" />
</species>
</structure>

<groundstate
xctype="GGA_PBE"
ngridk="6 6 1"
stype= "Gaussian"
swidth="0.001"
lmaxvr="6"
lradstep="1"
gmaxvr="12"
rgkmax="7.0"
do="fromscratch"
maxscl="100">
<spin spinorb="true">
</spin>
</groundstate>
<properties>
<bandstructure>
<plot1d>
<path steps="100">
<point coord="0.00000 0.00000 0.00000" label="GAMMA"></point>
<point coord="0.3333333333 -0.3333333333 0.00000" label="K"></point>
<point coord="0.50000 0.00000 0.00000" label="M"></point>
<point coord="0.00000 0.00000 0.00000" label="GAMMA"></point>
</path>
</plot1d>
</bandstructure>
</properties>
</input>

And the total energy is like:

-1114352.74577
-15177.8762229
-17182.6679154
-97.2781480211
-1428765.98789
-7550.79839723
-7020.43087535
-6902.60419045
-6645.70002617
-80.1635580346
-80.0123214390
-79.8393117166
-79.7903846561
-79.8219033360
-78.8778501034
-79.4763405832
-79.4595827083
-78.9481209562
-75.9244621323
-76.9194626546
-76.8190778797
-73.2622120385
-77.2201889972
-294505.709350
-305915.952158
-294405.154860

And I change the xctype to default GGA_PBE_SOL, as well as increase k points, the problem is still the same. therefore, I am wondering maybe you guys know where it goes wrong.

Thanks!