Re: [Wien] we need to Alm(k) and Blm(k) coefficients

[Gavin Abo]

No, it seems that it is because the x_lapw script no longer writes the 
file definition line to lapw2.def unless you use the -almd [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08588.html 
] or -alm switch.


So you either have to use those switches shown on page 58 of the WIEN2k 
14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf 
], modify lapw2.def by hand and use lapw2 lapw2.def, or modify x_lapw 
(e.g., remove "if ($?alm)" from the beginning of line 817).


Note, it looks like case.almblm likely has two different formats: One 
for "x lapw2 -alm" and the other for "x lapw2 -almd".


It looks like "x lapw2 -almd" is used for wien2triqs, see:

https://triqs.ipht.cnrs.fr/1.1/applications/dft_tools/Ce-HI.html

It looks like "x lapw2 -alm" is used for wannier-proj, you can see 
"wannier-proj_manual.pdf " at:


https://github.com/jeandiehl/wannier-proj/tree/master/doc

On 10/20/2016 6:56 AM, Uichiro Mizutani wrote:

Dear Professor Blaha,

We have another inquiry about the coefficients of APW+lo wave 
function, Alm(k) and Blm(k). According to the users guide, we can 
generate case.radwf and case.almblm files by replacing TOT at the top 
of case.in2 by ALM. By this operation, we could get only the 
case.radwf file but not case.almblm. It is stated that the file.almblm 
is very big. Is this the reason why the case.almblm cannot be generated.


Could you advise us how to generate the case.almblm file?

Best regards,

Uichiro

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[Wien] we need to Alm(k) and Blm(k) coefficients

[Uichiro Mizutani]

Dear Professor Blaha,

We have another inquiry about the coefficients of APW+lo wave function, Alm(k) 
and Blm(k). According to the users guide, we can generate case.radwf and 
case.almblm files by replacing TOT at the top of case.in2 by ALM. By this 
operation, we could get only the case.radwf file but not case.almblm. It is 
stated that the file.almblm is very big. Is this the reason why the case.almblm 
cannot be generated.

Could you advise us how to generate the case.almblm file?

Best regards,

Uichiro 

2016/10/15 0:14、Peter Blaha  のメール：

> 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