Re: [Wien] negative fermi energy

[Laurence Marks]

Energies in Wien2k almost always are relative energies, because the mean
potential is subtracted out. From your slab calculation you can find the
vacuum reference energy, then convert the Fermi energy into an absolute
number.

Note: in absolute units it has to be negative; think about it.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On May 15, 2017 00:20, "Rajneesh Chaurasiya"  wrote:

> Dear Sir,
>
> I have optimized monolayer structure of HgS using LDA method and computed
> electronic band structure, which shows the metallic character but i found
> negative value of Fermi energy.
>
> So what is the meaning of negative Fermi energy?
>
> Thank you
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>
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[Wien] negative fermi energy

[Rajneesh Chaurasiya]

Dear Sir,

I have optimized monolayer structure of HgS using LDA method and computed
electronic band structure, which shows the metallic character but i found
negative value of Fermi energy.

So what is the meaning of negative Fermi energy?

Thank you

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] Error with NMR calculation

[karima Physique]

I launched the following commands :

run_lapw

x_nmr -mode in1

x_nmr -metal


for NMR calculation of a diamagnetic material (metal)



And I got the following error;


  EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green
  -scratch ./   -noco-metal


forrtl: severe (64): input conversion error, unit -5, file Internal
List-Directed Read

Image  PCRoutineLineSource


nmrc   0050A8D6  Unknown   Unknown  Unknown

nmrc   00534B7A  Unknown   Unknown  Unknown

nmrc   005330FB  Unknown   Unknown  Unknown

nmrc   004F831F  find_efer_1_   25
 find_efer_tmp_.F

nmrc   0041C811  init_nmr_ 249
 init_nmr.f

nmrc   004194CA  MAIN__ 11  nmr.f

nmrc   00404DDE  Unknown   Unknown  Unknown

libc-2.17.so   2B9853511A15  __libc_start_main Unknown  Unknown

nmrc   00404CE9  Unknown   Unknown  Unknown


stop error


How to correct this error
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