Dear developers:
Hello, I'm very new to FLEUR code. I am currently investigating the dispersions of different spin spiral states. After following the tutorial provided on www. flapw. de/rel/future/F5/ (film setting) and www. flapw. de/MaX-6.0/future/MA3/ (Spin spiral setting) and ~/MA5/ (magnetic force theorem) (all three can be accurately reproduced and run without error), I constructed a thin film magnetic material that I wanted to study(see NiI2.txt file in the attachments).
Unfortunately, after running ‘inpgen -f NiI2.txt’ to generate all *.xml files, Fleur will not continue to run properly and get results in any case (either qss=0,0,0 or some other non-0 spin spirals state).
[1]
The first error message is:
‘Error message: Too low eigenvalue detected
Error occurred in subroutine: fermi
Hint: If the lowest eigenvalue is more than 1Htr below the lowest energy parameter, you probably have picked up a ghoststate
Error from PE:0/1’
Meanwhile, I noticed that www. flapw. de/MaX-6.0/documentation/errorMessages/ mentioned this problem, and suggested to check the input file again. My NiI2.txt file is simply modified according to MoS2 case of /future/F5/, I didn't know what I should do exactly to solve this problem. What is the reason for this and are there any specific solutions?
[2]
Besides, I also noticed that the page (www. flapw. de/MaX-6.0/documentation/ghostBands/) mentioned something about ghost band, and it suggested that reducing the MT radius or changing the valence configuration could be a good solution (I'm not sure if ghost state and ghost band are the same thing here), but after my own testing, I found that reducing the MT radius (about every 3% to 80%, i.e. 97% , 94%, 90%, 87%, 84%, 80%) will still cause the problem above in [1].
And if I further decreases it below 80% will cause another kind of error:
‘Error message: You lost too much charge
Error from PE:0/1’
It seems that reducing the MT radius does not apply to the problem I encountered.
[3]
I further tried to modify the valence electron configuration of Ni atom (atomSpecies/electronConfig/coreConfig/) in inp.xml. The default configuration of Ni atom given by inpgen were
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2)</coreConfig>
<valenceConfig>(3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2)</valenceConfig>.
I tried to change it to
‘<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>’
and
‘<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2)</coreConfig>
<valenceConfig>(3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2)</valenceConfig>’
, that is, decrease valence electrons or increase valence electrons, but the following errors would appear:
‘Error message: E-field too big or No. of e- not correct
Error occurred in subroutine: efield
Error from PE:0/1’
I also have attached my inp.xml (only modified the U and beta of Ni atoms) file below.
I would really appreciate it if you could help me in this case. Thank you in advance.