[Wien] gap with hybrid functional

[tran at theochem.tuwien.ac.at]

For LDA/GGA calculations, emax in case.in1 determines how many states
are calculated and stored in case.vector (used for DOS plotting).
The corresponding energies are printed in case.energy.

For hybrid calculations (-hf), this is nband in case.inhf which determines
the number of states stored in case.vectorhf (used for DOS plotting).
The corresponding energies are in case.energyhf. nband means that nband
LDA/GGA orbitals in case.vector will be used as basis functions for the
Hartree-Fock Hamiltonian, therefore the number of states in case.vectorhf
can only be smaller (typically much smaller) than the number of states in
case.vector.

It is obviously useless to choose for emax in case.int a value which is
larger than the energy of the highest state in case.vector(hf).

For DOS plotting you need to use -hf:
x lapw2 -qtl -hf (-up/dn)
x tetra -hf (-up/dn)

F. Tran

For DOS plotting,


On Thu, 19 Sep 2013, 西村 真一 wrote:

> Dear Dr. Tran and WIEN2k community,
>
> I have a question related to this topic.
>
> DOS plot with the "-hf" switch is truncated at a lower energy than Emax value in the case.int file.
> The Emax in "-hf" mode is determined by the "nband" variable in case.inhf file?
>
> Could you please tell me the detailed definition of the DOS plot generation with full hybrid functional calculation?
>
> Thank you in advance
>
> Shinichi Nishimura
>
>
> On 2013/09/19, at 1:13, tran at theochem.tuwien.ac.at wrote:
>
>> Hi,
>>
>> For DOS calculation with full hybrid functionals you need to
>> execute lapw2 and tetra with -hf:
>> x lapw2 -qtl -hf (-up/dn)
>> x tetra -hf (-up/dn)
>>
>> Maybe this was the problem. This is not explained in the users's guide,
>> but we will add a paragraph about that soon.
>>
>> F. Tran
>>
>> On Wed, 18 Sep 2013, abdel Mar.. wrote:
>>
>>> dear Wien2k community,
>>> i'm interested on the calculation of gap for 4f materials with hybrid functional.
>>> (1) with onsite B3PW91
>>>  (2) with full hybrid  B3PW91
>>> for (1)  the value with grep GAP  case.scf  in agreement with  difference betwwen (the top) VB
>>> and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ‾ 3eV
>>> for (2) i have 2 values
>>>  big one with grep GAP in the scf file   ‾ 3.4 eV
>>> small from total DOS plot ‾ 0.8 eV
>>> can any one tell me please where this difference comes from for the same full hybrid functional
>>> and between on site and full hybrid functional?
>>> Regards
>>>
>>> M.
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