[Wien] Wavefunction above Fermi energy and normalization
Leandro Salemi
leandro.salemi at physics.uu.se
Tue Dec 5 17:42:36 CET 2017
Dear FT,
You mean that I take into account the the PW description is not valid in the sphere? Yes I take that into account by integrating over the whole cell and subtracting the atomic contributions.
Here is what I do :
https://drive.google.com/file/d/1zXKHoLpxdSF663E0hu1DIQ9RDAw5nJRp/view
Best regards,
Leandro Salemi
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
Sent: Tuesday, December 5, 2017 3:42:26 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Wavefunction above Fermi energy and normalization
Hi,
Are you multiplying the square of the orbitals with the step function
(0 in spheres and 1 in interstitial) for the integral with the plane
waves?
FT
On Tuesday 2017-12-05 15:31, Leandro Salemi wrote:
>Date: Tue, 5 Dec 2017 15:31:47
>From: Leandro Salemi <leandro.salemi at physics.uu.se>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Wavefunction above Fermi energy and normalization
>
>
>Dear Pr. Blaha,
>
>
>Thank you very much for your help ! I compared with the result given by x
>lapw2 -qtl and my integration inside the spheres gives the same results
>(which is already a good point).
>
>However, the integration in the interstitial part is still puzzling me as it
>seems to give the good answer for occupied states (the sum of the
>interstitial and spheres ~ 1) but does not for the unoccupied states ...
>
>
>I will go through the maths and the routines once again ! If you have any
>suggestion or know some similar routine which are worth looking at, I would
>be please to hear from you !
>
>
>Thank you again for your help and suggestions,
>
>
>Best regards,
>
>
>Leandro
>
>____________________________________________________________________________
>From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter
>Blaha <pblaha at theochem.tuwien.ac.at>
>Sent: Monday, December 4, 2017 6:31:50 PM
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] Wavefunction above Fermi energy and normalization
>Your approach seems right.
>
>Use x lapw2 -qtl to get the partial charges inside the spheres for
>each eigenvalue.
>
>You can compare this with your normalization program for the parts
>inside the sphere.
>
>Am 04.12.2017 um 18:01 schrieb Leandro Salemi:
>> Dear Pr. Blaha,
>>
>> Thank you for your quick answer. You are totally right with the case.in2
>> file …
>>
>>
>> For the wavefunction, that’s how I do :
>>
>>
>> For the interstitial, I integrate the product of PW over the whole space
>> and subtract the part from the spheres using a Rayleigh-expansion of a
>> PW in terms of spherical harmonics.
>>
>>
>> In the spheres, I compute terms like Alm* Blm \int u_l(r) dot(u)_l(r)
>> r*r dr for the spheres. These coefficients are found in case.almblm and
>> are actually Alm(k) = SUM_G C_G Alm(k+G) (this I got from a previous
>> mailing thread). I have also terms like Alm* Clm \int u_l(r) u_lo__l(r)
>> r*r dr to take into account the APW+lo and LO ! I guess that the Clm’s
>> in case.almclm are also the ones multiplied by their coefficient C_G(LO)
>> (which are not really part of the PW expansion), just like for Alm and
>> Blm. I sum those terms over the different indexes l,m and over the
>spheres.
>>
>>
>> Actually, I follow more less what is presented in the paper of C.
>> Ambrosch-Draxl and J. O. Sofo (Computer Physics Communications 175
>> (2006) 1–14). They computed <Psi_mk| p |Psi_nk> so I of course adapted
>> the formalism to my need.
>>
>>
>> Since you said that wavefunctions where all normalized, even above E_F,
>> I must have missed something somewhere … If you see any mistake in what
>> I have written there or have any references, works or source code I
>> should look at, I would be pleased to hear that ! My aim is to extract
>> exactly the wavefunctions. I will then manipulate them.
>>
>>
>> Thank you very much,
>>
>>
>> Best regards,
>>
>>
>> Leandro Salemi
>>
>>
>> P.S. : I might have answered in a not-proper way since I had not
>> received the mail (I did not pay attention that my account was disabled
>> for the reception of the mail ...). Sorry for the inconvenience (now it
>> is enabled).
>>
>>
>>
>>
>>
>> Peter Blaha
>><https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=fr
>om:%22Peter+Blaha%22>
>> Mon, 04 Dec 2017 06:13:01 -0800
>><https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=da
>te:20171204>
>>
>>
>> Of course all the wave functions are normalized. It comes automatically
>> after solving the generalized eigenvalue problem in lapw1. Without
>> properly normalized wave functions, how should we calculate an electron
>> density which yields the desired number of electrons ??
>>
>> Why did you modify the code ?
>> It would be much simpler to set NE in case.in2 to a larger number ....
>>
>> I don't know how you actually calculated the norm of a wave function,
>> but due to the dual representation, it is not so straightforward.
>>
>> On 12/04/2017 02:55 PM, Leandro Salemi wrote:
>>
>> Dear WIEN2K users and developers,
>>
>>
>> I am currently playing with the wavefunctions in WIEN2K in order to
>> compute material-dependent properties. I must then extract them !
>>
>>
>> I managed to extract the relevant quantities (C_nk(G), the coefficents
>> A_lm, B_lm, C_lm and the radial functions) in order to build the
>> wavefunction. When I try to compute the norm of the wavefunction, I
>find
>> that it is quite well normalized BUT only for states which are below
>the
>> Fermi energy … For states above, discrepancies arise and I find
>numbers
>> like 0.8 or 1.3 …
>>
>>
>> To output the A_lm, B_lm of unoccupied states with "x lapw2 -alm", I
>> modified slightly the l2main.F routine. The following has been done :
>>
>> IF(MODUS.EQ.'ALM ') then
>>
>> !LEANDRO INCLUDE EMPTY BANDS (START)
>>
>> NEMAX_SAVE=NEMAX
>>
>> NEMAX=NE
>>
>> !LEANDRO INCLUDE EMPTY BANDS (END)
>>
>> WRITE(24,2055) s_kvec,t_kvec,z_kvec,n,ne,bname
>>
>> write(24,*) jatom,nemin,nemax,' jatom,nemin,nemax'
>>
>> endif
>>
>>
>> where my modification is in between the “!LEANDRO …”. What I did it
>just
>> saying that the NEMAX (which normally refers to the number of occupied
>> bands) should go up to the highest computed state and thus, can go
>above
>> the Fermi level.
>>
>>
>> I was wondering that may be, the states are automatically normalized
>but
>> only for those below the Fermi level. If this is the case, then I can
>> compute the norm and divide by the sqrt. Am I right or am I missing
>> something ? Since the wavefunction is the basic mathematical
>description
>> of the material, extracting wrong quantities would be quite
>problematic ...
>>
>> I am of course taking into account the local orbitals in the process !
>>
>> Are the wavefunctions only normalized below E_F ? If yes, do you know
>in
>> which part the normalization is done ?
>>
>>
>> If anyone has experience with this topic or any suggestion, I would be
>> please to hear ! I have already checked throughout the mailing list
>and
>> the user guide ...
>>
>>
>> Thank you,
>>
>>
>> Leandro Salemi
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>--
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>WWW:
>http://www.imc.tuwien.ac.at/tc_blaha---------------------------------------
>----------------------------------
>IMC : Prof. Dr. P. Blaha: Computational Materials Science - Home of
>WIEN2k
>www.imc.tuwien.ac.at<http://www.imc.tuwien.ac.at>
>Homepage of Institute of Materials Chemistry
>
>
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>SEARCH the MAILING-LIST at:
>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171205/5f0e5ab4/attachment.html>
More information about the Wien
mailing list