Re: [Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

2016-10-14 Thread Hung Yu Yang 
Dear Prof. Marks and Prof. Blaha,

Thank you, your responses are helpful and informative. I will try to
explore the effects of these functionals and focus on the U on f case.

Yours sincerely,

Hung-Yu

On Fri, Oct 14, 2016 at 11:14 AM, Peter Blaha 
wrote:

> I can confirm that 2 l-values per atom do not work with lapwso, but should
> work with lapw1.
>
> However, I do not have a fix for this and in fact I do not really plan to
> introduce one, since I do not believe in putting U on two different l
> values for the same atom is good physics.
>
> For instance in your Gd example, the Gd-d states are too delocalized to be
> treated with LDA+U. If you feel that GGA does not describe them well, use
> mBJ+U.
>
> I will, however, introduce a stop in lapwso so that the program does not
> run (and neglects the first U value without telling you).
>
> Peter Blaha
>
> On 10/13/2016 10:47 PM, Laurence Marks wrote:
>
>> I am 99.9% certain that 2 U's for a given atom (orbital potentials) is
>> not supported in the version of lapwso that is available on the web.
>> Peter and/or Fabien may be able to provide you with a patched version
>> which will support 2 U's for a given atom.
>>
>> On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang > > wrote:
>>
>> Dear wien2k users,
>>
>> I am using wien2k 14.2 version to try to reproduce the GdSb
>> calculation in the following paper (see FIG.5 and FIG.6):
>>
>> http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/Ph
>> ysRevB.74.085108
>> > journals.aps.org.proxy.bc.edu_prb_abstract_10.1103_PhysRevB.
>> 74.085108=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_
>> d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=
>> Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0=4dVfA821tmovnl
>> SAKbvlMCWY_C6F_s3PuvHHPwNFuGM=>
>>
>> I first did the calculation without SOC (LDA+spin-polarized+U), with
>> the following .indm file:
>>
>> -- top of file: case.indm 
>> -12. Emin cutoff energy
>> 1 number of atoms for which density matrix is calculated
>> 1 2  2 3 index of 1st atom, number of L’s, L1
>> 0 0 r-index, (l,s)-index
>> --- bottom of file 
>>
>> Similar changes were done in .inorb file. The result is satisfactory
>> in this case, as can be seen in the following link:
>>
>> https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_sp_
>> d_f_dandf.pdf?dl=0
>> > dropbox.com_s_fnqxvpgu3a8e3zg_GdSb-5FBS-5FwoSOC-5Fsp-5Fd-
>> 5Ff-5Fdandf.pdf-3Fdl-3D0=CwMFaQ=yHlS04HhBraes5BQ9ueu5
>> zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFd
>> qWLwmqg0=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0=aEG
>> 4gTWkcOlecEaqj8m2d-U4M4Sikije_CcVaIc3cDo=>
>>
>> In the two panels at the bottom, the gap around EF was open (from U
>> on d) and the f band was pushed down, which means the effects of U
>> on both d and f orbitals are well-considered.
>>
>> Then I tried to do the calculation with SOC
>> (LDA+spin-polarized+U+SOC), and the result can be seen in the
>> following link:
>>
>> https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0
>> > dropbox.com_s_6cfbwu7yxcqxgsm_GdSb-5FSOC-5Fbs.pdf-3Fdl-3D0&
>> d=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T
>> 4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Nln20MpCvs7TX6ZV_
>> aaIcXr2drLPkFkUzlTTgYTq4M0=k0tbwdjsUXEcsAwIOkbyBW92gdasKZq
>> rZUWf0hfSe68=>
>>
>>
>> At the bottom right panel, although I tried to use the similar
>> setting to put U on both d and f, the effect of U only showed up on
>> d orbital (f orbital is not pushed down.) When I checked the
>> .outputorbup file, it shows
>>
>>
>>
>> Calculation of orbital potential for spin block: up
>>  Type of potential:LDA+U
>>  Vorb applied to atom   1 orbit. numbers   2   3
>>   Fully Localized Limit method
>> Atom  1 L=  2 U=  0.250 J=  0.000 Ry
>> Atom  1 L=  3 U=  0.600 J=  0.000 Ry
>>   end of OP input
>>  STRUCT file read
>>   VSP read
>>  Atom  1 L= 2 spin of potential; Lx, Ly, Lz=  0.00  0.00
>> -0.025894
>>  Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.00  0.00
>>  0.003863
>>  atom  1 L= 2 projection of L on M=   -0.012830
>>  atom  1 L= 3 projection of L on M=0.158098
>>   natom   1
>>   No old potential found
>>  Slater integrals F0, F2, F4   0.250   0.000   0.000 Ry
>>  Ecorr0.00011 Mult  1 Eldau0.01465 Edc   -0.03123 Tr(rho.V)
>>0.03016
>> :EORB:   0.00011466
>>
>>   Atom   1  spin up   potential real part (Ry)
>> :VORBr  1_ 1   M= -2   0.10784   0.0   0.0   0.0  -0.00757
>>

Re: [Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

2016-10-14 Thread Peter Blaha 
I can confirm that 2 l-values per atom do not work with lapwso, but 
should work with lapw1.


However, I do not have a fix for this and in fact I do not really plan 
to introduce one, since I do not believe in putting U on two different l 
values for the same atom is good physics.


For instance in your Gd example, the Gd-d states are too delocalized to 
be treated with LDA+U. If you feel that GGA does not describe them well, 
use mBJ+U.


I will, however, introduce a stop in lapwso so that the program does not 
run (and neglects the first U value without telling you).


Peter Blaha

On 10/13/2016 10:47 PM, Laurence Marks wrote:

I am 99.9% certain that 2 U's for a given atom (orbital potentials) is
not supported in the version of lapwso that is available on the web.
Peter and/or Fabien may be able to provide you with a patched version
which will support 2 U's for a given atom.

On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang > wrote:

Dear wien2k users,

I am using wien2k 14.2 version to try to reproduce the GdSb
calculation in the following paper (see FIG.5 and FIG.6):

http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/PhysRevB.74.085108



I first did the calculation without SOC (LDA+spin-polarized+U), with
the following .indm file:

-- top of file: case.indm 
-12. Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 2  2 3 index of 1st atom, number of L’s, L1
0 0 r-index, (l,s)-index
--- bottom of file 

Similar changes were done in .inorb file. The result is satisfactory
in this case, as can be seen in the following link:


https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_sp_d_f_dandf.pdf?dl=0



In the two panels at the bottom, the gap around EF was open (from U
on d) and the f band was pushed down, which means the effects of U
on both d and f orbitals are well-considered.

Then I tried to do the calculation with SOC
(LDA+spin-polarized+U+SOC), and the result can be seen in the
following link:

https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0



At the bottom right panel, although I tried to use the similar
setting to put U on both d and f, the effect of U only showed up on
d orbital (f orbital is not pushed down.) When I checked the
.outputorbup file, it shows



Calculation of orbital potential for spin block: up
 Type of potential:LDA+U
 Vorb applied to atom   1 orbit. numbers   2   3
  Fully Localized Limit method
Atom  1 L=  2 U=  0.250 J=  0.000 Ry
Atom  1 L=  3 U=  0.600 J=  0.000 Ry
  end of OP input
 STRUCT file read
  VSP read
 Atom  1 L= 2 spin of potential; Lx, Ly, Lz=  0.00  0.00
-0.025894
 Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.00  0.00
 0.003863
 atom  1 L= 2 projection of L on M=   -0.012830
 atom  1 L= 3 projection of L on M=0.158098
  natom   1
  No old potential found
 Slater integrals F0, F2, F4   0.250   0.000   0.000 Ry
 Ecorr0.00011 Mult  1 Eldau0.01465 Edc   -0.03123 Tr(rho.V)
   0.03016
:EORB:   0.00011466

  Atom   1  spin up   potential real part (Ry)
:VORBr  1_ 1   M= -2   0.10784   0.0   0.0   0.0  -0.00757
:VORBr  1_ 1   M= -1   0.0   0.11683   0.0   0.0   0.0
:VORBr  1_ 1   M=  0   0.0   0.0   0.10180   0.0   0.0
:VORBr  1_ 1   M=  1   0.0   0.0   0.0   0.11707   0.0
:VORBr  1_ 1   M=  2  -0.00757   0.0   0.0   0.0   0.11096

  Potential imaginary part (Ry)
:VORBi  1_ 1   M= -2   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M= -1   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M=  0   0.0   0.0   0.0   0.0   0.0
:VORBi  1_ 1   M=  1

[Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

2016-10-13 Thread Laurence Marks 
I am 99.9% certain that 2 U's for a given atom (orbital potentials) is not
supported in the version of lapwso that is available on the web. Peter
and/or Fabien may be able to provide you with a patched version which will
support 2 U's for a given atom.

On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang  wrote:

> Dear wien2k users,
>
> I am using wien2k 14.2 version to try to reproduce the GdSb calculation in
> the following paper (see FIG.5 and FIG.6):
>
> http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/
> PhysRevB.74.085108
> 
>
> I first did the calculation without SOC (LDA+spin-polarized+U), with the
> following .indm file:
>
> -- top of file: case.indm 
> -12. Emin cutoff energy
> 1 number of atoms for which density matrix is calculated
> 1 2  2 3 index of 1st atom, number of L’s, L1
> 0 0 r-index, (l,s)-index
> --- bottom of file 
>
> Similar changes were done in .inorb file. The result is satisfactory in
> this case, as can be seen in the following link:
>
> https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_
> sp_d_f_dandf.pdf?dl=0
> 
>
> In the two panels at the bottom, the gap around EF was open (from U on d)
> and the f band was pushed down, which means the effects of U on both d and
> f orbitals are well-considered.
>
> Then I tried to do the calculation with SOC (LDA+spin-polarized+U+SOC),
> and the result can be seen in the following link:
>
> https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0
> 
>
> At the bottom right panel, although I tried to use the similar setting to
> put U on both d and f, the effect of U only showed up on d orbital (f
> orbital is not pushed down.) When I checked the .outputorbup file, it shows
>
>
>
> Calculation of orbital potential for spin block: up
>  Type of potential:LDA+U
>  Vorb applied to atom   1 orbit. numbers   2   3
>   Fully Localized Limit method
> Atom  1 L=  2 U=  0.250 J=  0.000 Ry
> Atom  1 L=  3 U=  0.600 J=  0.000 Ry
>   end of OP input
>  STRUCT file read
>   VSP read
>  Atom  1 L= 2 spin of potential; Lx, Ly, Lz=  0.00  0.00 -0.025894
>  Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.00  0.00  0.003863
>  atom  1 L= 2 projection of L on M=   -0.012830
>  atom  1 L= 3 projection of L on M=0.158098
>   natom   1
>   No old potential found
>  Slater integrals F0, F2, F4   0.250   0.000   0.000 Ry
>  Ecorr0.00011 Mult  1 Eldau0.01465 Edc   -0.03123 Tr(rho.V)
>  0.03016
> :EORB:   0.00011466
>
>   Atom   1  spin up   potential real part (Ry)
> :VORBr  1_ 1   M= -2   0.10784   0.0   0.0   0.0  -0.00757
> :VORBr  1_ 1   M= -1   0.0   0.11683   0.0   0.0   0.0
> :VORBr  1_ 1   M=  0   0.0   0.0   0.10180   0.0   0.0
> :VORBr  1_ 1   M=  1   0.0   0.0   0.0   0.11707   0.0
> :VORBr  1_ 1   M=  2  -0.00757   0.0   0.0   0.0   0.11096
>
>   Potential imaginary part (Ry)
> :VORBi  1_ 1   M= -2   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M= -1   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M=  0   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M=  1   0.0   0.0   0.0   0.0   0.0
> :VORBi  1_ 1   M=  2   0.0   0.0   0.0   0.0   0.0
>  Slater integrals F0, F2, F4, F(6)   0.600   0.000   0.000   0.000 Ry
>  Ecorr8.12337 Mult  1 Eldau   12.60579 Edc   12.95258 Tr(rho.V)
> -1.99387
> :EORB:   8.12337448
>
>   Atom   1  spin up   potential real part (Ry)
> :VORBr  1_ 1   M= -3  -0.29070   0.0   0.0   0.0   0.00013
> 0.0   0.0
> :VORBr  1_ 1   M= -2   0.0  -0.28992   0.0   0.0   0.0
> 0.6   0.0
> :VORBr  1_ 1   M= -1   0.0   0.0  -0.28909   0.0   0.0
> 0.0   0.9
> :VORBr  1_ 1   M=  0   0.0   0.0   0.0  -0.28846   0.0
> 0.0   0.0
> :VORBr  1_ 1   M=  1   0.00013   0.0   0.0   0.0