Error in calculating monolayer VS2 band structure

exciting
1

Hi Exciting Community, I am new user of the code. I calculated the band structure of monolayer VS2, but it was wrong. For example, the magnetic moment is zero and the Fermi level goes through the valence band. The specific data is as follows:

input.xml
input.xml (1.5 KB)

INFO.OUT:
Total nuclear charge : -55.00000000
Total electronic charge : 55.00000000
Total core charge : 30.00000000
Total valence charge : 25.00000000

Number of empty states : 20
Total number of valence states : 66
…
…
…
Moments :
interstitial : 0.00000000
moment in muffin-tin spheres :
atom 1 S : 0.00000000
atom 2 S : 0.00000000
atom 3 V : 0.00000000
total moment in muffin-tins : 0.00000000
total moment : 0.00000001

EIGVAL.OUT:
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -2.421388337 1.000000000
2 -1.471442050 1.000000000
3 -1.471442030 1.000000000
4 -1.464100038 1.000000000
5 -0.7141730870 1.000000000
6 -0.5503010078 1.000000000
7 -0.3418399562 1.000000000
8 -0.2702252849 1.000000000
9 -0.2702252193 1.000000000
10 -0.1680789464 1.000000000
11 -0.1680788410 1.000000000
12 -0.7169600324E-01 0.4641358505
13 -0.1922400964E-01 0.2942091015E-13
14 0.2187907600E-01 0.000000000
15 0.2187917270E-01 0.000000000
16 0.6316460578E-01 0.000000000
17 0.6316462449E-01 0.000000000
…
…
…

I want to know what went wrong.

2

Dear ttbook,

could you post the full input.xml file?

Pasquale Pavone (exciting team)

3

Dear Pasquale,
Thanks for your response. The input.xml has been uploaded as a attachment.
The content is also posted as follow.

<input>
   <title>VS2</title>
   <structure speciespath="/public1/home/sch3140/soft/exciting/species"> 
        <crystal scale="5.9961">
           <basevect> 1.00000000 0.00000000 0.00000000</basevect>
           <basevect> -0.5000000 0.86602540 0.00000000</basevect>
           <basevect> 0.00000000 0.00000000 7.52351097</basevect>
        </crystal>
      <species speciesfile="S.xml" rmt="2.0">
         <atom coord=" 0.0000000000000000 -0.0000000000000000  0.5451785388423923" />
         <atom coord=" 0.0000000000000000 -0.0000000000000000  0.4548214611576077" />
      </species>
      <species speciesfile="V.xml" rmt="2.0">
         <atom coord=" 0.6666666666666643  0.3333333333333357  0.5000000000000000" />
      </species>
   </structure>
   <groundstate
      do="fromscratch"
      rgkmax="7.0"
      ngridk="7 7 1"
      xctype="GGA_PBE_SOL"
      swidth="0.01"
      nempty="10"
      maxscl="90">
      <spin
        bfieldc="0.0 0.0 -5.0"
        reducebf="0.5"
        spinorb="false">
      </spin>
   </groundstate>
   <properties>
      <bandstructure>
         <plot1d>
           <path steps="100">
             <point coord="0.50000000   0.00000000   0.00000000" label="M"/>
             <point coord="0.00000000   0.00000000   0.00000000" label="Gamma"/>
             <point coord="0.3333333333   0.3333333333   0.0000" label="K"/>
             <point coord="0.50000000   0.00000000   0.00000000" label="M"/>
           </path>
         </plot1d>
      </bandstructure>
   </properties>
</input>

Best wishes,
Ttbook