[Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

[Matteo Cococcioni]

Dear Wajood,

isn't this what you are already doing?

Matteo

On Wed, Mar 25, 2015 at 11:33 AM, Wajood A Diery <wdiery at mit.edu> wrote:

>  Thank you so much.  One more question: is there a way in quantum
> espresso to control the occupation matrix where the user can define the
> occupation of the orbital in the occupation matrix?
> Best
> Wajood
>  ------------------------------
> *From:* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf
> of Matteo Cococcioni [matteo at umn.edu]
> *Sent:* 24 March 2015 13:56
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)
>
>    Dear Wajood,
>
>  it is not a problem. the eigenvalues are printed in growing order. the
> important thing is that you get the xz state corresponding to the 0
> eigenvalue. and it seems to be the case (although it is not a pure xz and
> has a component on z^2)
>
>  regards,
>
>  Matteo
>
> On Tue, Mar 24, 2015 at 6:30 PM, Wajood A Diery <wdiery at mit.edu> wrote:
>
>>  Dear Pwscf users,
>> I have few questions about starting_ns_eigenvalue(m,ispin,I) and the
>> occupation matrix for DFT+U. Am trying to fix the occupation of the d
>> orbitals in Mn in BiMnO3. I've used starting_ns_eigenvalue(m,ispin,I) to
>> specify the following occupation: 4 electrons in dz2, dyz, dx2-y2 and dxy
>> and zero occupation for dxz. I was expecting to get eigenvalues such as
>> 1.000  0.000  1.000  1.000  1.000, which give the occupation of the
>> d-orbital,  but I got  0.000  1.000  1.000  1.000  1.000?  i've tried
>> different occupations of the d-orbital and I always  get the same
>> occupation or eigenvalues : 0.000  1.000  1.000  1.000  1.000? I am not
>> sure if I miss understand the statring_ns_eigenvalue tag or there is
>> something else that am missing? any help or suggestion will  be
>> appreciated.
>> Wajood
>> Mechanical Engineering Department
>> MIT
>> This is the part of the input file related to my Question
>> &system
>>     ibrav = 0,
>>      celldm(1)= 18.013436
>>     nat = 40,
>>     ntyp = 3,
>>     ecutwfc = 60,
>>     nspin = 2,
>>     starting_magnetization(2)=1,
>>    occupations='smearing', smearing='gauss',
>>     degauss=0.01
>>    lda_plus_u=.true.
>>    lda_plus_u_kind=1
>>      Hubbard_U(2)=8
>>     Hubbard_J(1,2)=1.06
>> starting_ns_eigenvalue(1,1,2)=1.0,
>> starting_ns_eigenvalue(2,1,2)=0.0,
>> starting_ns_eigenvalue(3,1,2)=1.0,
>> starting_ns_eigenvalue(4,1,2)=1.0,
>> starting_ns_eigenvalue(5,1,2)=1.0,
>>
>>
>> The output file is:
>> LDA+U parameters:
>> U(  2) =   8.0000   J(  2) =   1.0600   B(  2) =   0.1217
>> atom    9   Tr[ns(na)] (up, down, total) =   4.00000  0.19494  4.19494
>>    spin  1
>>     eigenvalues:
>>   0.000  1.000  1.000  1.000  1.000
>>     eigenvectors:
>>   0.110  0.701  0.037  0.000  0.153
>>   0.795  0.016  0.023  0.000  0.166
>>   0.000  0.004  0.885  0.000  0.111
>>   0.096  0.279  0.055  0.000  0.570
>>   0.000  0.000  0.000  1.000  0.000
>>     occupations:
>>   0.890 -0.295  0.000 -0.102  0.000
>>  -0.295  0.205  0.000 -0.276  0.000
>>   0.000  0.000  1.000  0.000  0.000
>>  -0.102 -0.276  0.000  0.904  0.000
>>   0.000  0.000  0.000  0.000  1.000
>>    spin  2
>>     eigenvalues:
>>   0.020  0.020  0.021  0.065  0.070
>>     eigenvectors:
>>   0.000  0.512  0.416  0.071  0.000
>>   0.000  0.004  0.193  0.803  0.000
>>   0.542  0.000  0.000  0.000  0.458
>>   0.000  0.484  0.390  0.126  0.000
>>   0.458  0.000  0.000  0.000  0.542
>>     occupations:
>>   0.023  0.010  0.000  0.005  0.000
>>   0.010  0.056  0.000  0.014  0.000
>>   0.000  0.000  0.043  0.000 -0.025
>>   0.005  0.014  0.000  0.026  0.000
>>   0.000  0.000 -0.025  0.000  0.047
>> atomic mag. moment =     3.805060
>>
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>
>
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