[Wien] gap with hybrid functional

[西村 真一]

Dear Dr. Tran,

Thank you for your clear explanation.

> 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).

This is clearly consistent with my result.
I will set the nband to (slightly) larger number to plot the higher energy conduction bands,

Thank you very much for your help.

with best regards,
Shinichi Nishimura

On 2013/09/19, at 16:38, tran at theochem.tuwien.ac.at wrote:

> 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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