[Pw_forum] Fermi level determination

[Vit]

As I've mentioned above there is no Fermi energies information in  
*.scf.out and *.dos.out (nscf calculation).
Are there any other way? Or any other suggestions?
Here is the end of scf.out file to be sure.

	k =-0.0821-0.1560-0.0775 ( 2356 PWs) bands (ev):

	 -3.0847 -3.0847 -2.6903 -2.6903 -2.3638 -2.3638 3.4750 3.4750
	 3.9668 3.9668 4.8754 4.8754 5.6593 5.6593 6.0363 6.0363
	 6.6648 6.6648 6.8761 6.8761 7.0072 7.0072 7.4343 7.4343
	 8.1220 8.1220 9.0760 9.0760 11.3965 11.3965

	! total energy = -240.51977828 Ry
	 Harris-Foulkes estimate = -240.51977829 Ry
	 estimated scf accuracy < 9.1E-09 Ry

	 The total energy is the sum of the following terms:

	 one-electron contribution = 51.57190027 Ry
	 hartree contribution = 17.06985894 Ry
	 xc contribution = -102.98259683 Ry
	 ewald contribution = -206.17894067 Ry

	 convergence has been achieved in 30 iterations

	 Writing output data file Mo2S3.save

	 PWSCF : 6h45m CPU time, 7h21m wall time

With best wishes,
Koroteev Victor
PhD student, NIIC



>
> Vit wrote:
>> Dear all,
>> I'm running calculation of Mo2S3 layers and need to determine Fermi
>> level. I'm running DOS calculation and there is no info about Fermi
>> level in dos.out file. What should I do?
>
> Use the Fermi energies reported at the end of the scf or nscf PWscf  
> calculation you
> performed before running dos.x. If your calculations are converged  
> w.r.t. to k-point
> sampling, scf and nscf values of E_F should reasonably agree with each  
> other.
>
> GS
>
>> In file is attached.
>> With best regards,
>> Koroteev Victor
>> PhD student NIIC
>>
>>
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>>
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