[Wien] scf cycle

[Lyudmila Dobysheva]

Dear Zoulikha Charifi,

You do not give the details: what this system is? struct file?
Let it be ZnO

>          Bandranges (emin - emax):
> :BAND   :   1   -2.431857   -1.285878  <--|
> :BAND   :   2   -1.299111   -0.413239      | This is 3p electrons of oxygen
> :BAND   :   3   -0.446579   -0.375155  <--|
> :BAND   :   4   -0.430313   -0.356470  <--This is start of the valence band
> :BAND   :   5   -0.395661   -0.339971     |
> :BAND   :   6   -0.355361   -0.324077     | In the middle you should choose
> :BAND   :   7   -0.343182   -0.022206     |  the linearization energies 
> :BAND   :   8   -0.310209   -0.022206     |  -0.2 or close to it
> :BAND   :   9   -0.163332   -0.022206 <-- Here is Fermi energy -0.02727
> :BAND   :  10   -0.127448    0.570244
> :BAND   :  11    0.307602    0.990251
> :FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.02727

You have unusually low Fermi energy, maybe this is a feature of your system, 
maybe some mistake. 

>    QTL-B VALUE .EQ.   21.89314   in Band of energy
> 0.05473

> In the file
> case.scf2, it suggest to adjust the energy parameters
> but because I have no experience how to do that so I
> have not tried this way.

If you do not try you will not have the experience! Change the parameters in 
the file case.in1 and see if this decreases the QTL value. Do not forget to 
change the GLOBAL E-PARAMETER  0.3 to -0.2, not only the parameters of 
different l. In principle, in the outputs there is enough information to 
understand which band exactly gives the QTL message and at which energies. 
How to find this information you may read in the mailing list (many times) 
and even in the manuel Section 12.1 Ghost bands.

Best wishes
  Lyudmila Dobysheva
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