[Wien] about lapw5
Dear Wien2k users and developers, The lapw5 estimates the electron density (potential) at arbitrary chosen point in the unit cell. The subroutine main1.f defines in which atom spheres the chosen point falls doing loops over cell origins and over different atoms and then the electron density (potential) in the point is calculated by the subroutine charge.f. If the point falls out of any atom spheres, the electron density (CHG) is calculated by the subroutine RHOOUT(VT,CHG). Vector VT defines a position of the point and this point falls out of the last atom sphere in the loops over cell origins and over different atoms. Thus, the electron density (potential) is calculated inside any atom spheres and outside the last atom sphere in loops. My question concerns a cell containing two types of atom with different RMT (RMTmin and RMT max accordingly). Let's suppose that a atom with RMTmax is the last one in the loop over different atoms. How does one calculate the electron density (potential) at the point that falls in the region between RMTmin and RMTmax? Thanks in advance, Oleg Artamonov.
[Wien] Gradient?
Dear Wien2k users, lapw5 gives the space distribution of the electron density (or potential). Is it possible to get the similar distribution in the real space of the gradient of the same values? Thanks, Oleg Artamonov
[Wien] How does the flag -all in "x lapw2" work?
Dear Peter Blaha, Thank you for the quick replay, but my second question is still open, namely, unoccupied states take part in the electron density. For example, in the case of bcc W the total charge incide the unit cell is about 6 (in case.scf2) for lapw2 -all -1.0, the Fermi energy is 0.9989. The total charge inside the unit cell increases up to 11.32 for lapw2 -all -1.0 1.5. What is the reason for that? Thanks in advance, Oleg Artamonov. > Rather simple: > It calculates the electron density of all states with energies between > Emin and Emax. > It does not care what your real E-fermi is. > > This can calculate the electron density of some conduction bands, which is > useful either > for "interpretation", but eg. also for STM simulations > > PS: The switch -emin X calculates the density between X and E-f > > Oleg Artamonov schrieb: >> Dear Wien2k users, >> I try to obtain the spatial electron density distribution for a separate >> energy region of valence electrons by "x lapw2 -all Emin Emax". >> This command changes the Fermi energy in case.scf2 on the new one equal >> to Emax. What does it means from the physical point of view? >> My second question is why the electron density is not zero for the >> unoccupied states if Emin > the Fermi energy in "x lapw2 -all Emin Emax"? >> Or, by other words, can anybody explain me how does the flag -all in "x >> lapw2" work? >> Thanks in advance, >> Oleg Artamonov. >> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] How does the flag -all in "x lapw2" work?
Dear Wien2k users,
I try to obtain the spatial electron density distribution for a separate energy
region of valence electrons by "x lapw2 -all Emin Emax".
This command changes the Fermi energy in case.scf2 on the new one equal to
Emax. What does it means from the physical point of view?
My second question is why the electron density is not zero for the unoccupied
states if Emin > the Fermi energy in "x lapw2 -all Emin Emax"?
Or, by other words, can anybody explain me how does the flag -all in "x lapw2"
work?
Thanks in advance,
Oleg Artamonov.
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[Wien] Local DOS
Dear Wien2k users, How is it possible to obtain the local DOS distribution along the crystal surface? Thanks in advance? Oleg Artamonov.
[Wien] Interstitial DOS
Dear Wien2k users, In the case of a surface slab or a supercell the Wien2k gives DOS for each nonequivalent atoms and interstitial DOS for full cell. Is it possible to estimate the interstitial DOS around a specified atom? Thank you, Oleg.
[Wien] Lindhard function
Dear Wien2k users, How is it possible to get a dielectric function in the Lindhard approximation, especially its local meaning for the specified atom in a unit cell? Thanks in advance, Oleg Artamonov.
[Wien] SELECT - Error in LAPW0
Dear Wein2k users, May I ask to help me. I performed SCF-cycle for W bcc (runsp_lapw -orb -so) with next case.in0 *** TOT 13(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) NR2V IFFT (R2V) 24 24 242.00min IFFT-parameters, enhancement factor *** and case.inso *** WFFIL 3 0 0 llmax,ipr,kpot -10. 9.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 1 number of atoms for which RLO is added 1-2.69 0.01 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atoms ** When I changed the direction of magnetization on 0. 1. 1. in case.inso, I get the error massage LAPW0 END SELECT - Error and the next error message: 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 in file "uplapw1.error". Thank you in advance, Oleg Atamonov. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081017/1a55e077/attachment.html
[Wien] Surface states splitting
Dear Peter Blaha,
In Your paper "PHYSICAL REVIEW B, VOLUME 65, 033407" in Fig. 1 you present two
surface state dispersion curves for opposite spin projections. I am trying to
repeat this for the W(110) surface. May I ask you to list the key points of
your calculation? How is it possible to recognize the spin projection for
surface states?
Sincerely yours,
Oleg Artamonov.
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[Wien] States with different spin projection
Dear Wien2k users, I performed the SCR cycle for the W(110) surface with SO interaction and spin polarization. The surface was simulated by the 7-layers slab structure. I believe, there are separate k-points (or separate region) in the BZ where the degeneracy of the valence states is broken down. It means, one can marks states by the spin projection. Unfortunately, all output files for spin-up and spin down are identical. How is it possible to select this k-points or regions with different spin projection in the BZ? Thanks in advance, Oleg Artamonov.
[Wien] inversion symmetry in the slab
Dear Peter Blaha, May I ask you to give comments? In the book "The theory of Brillouns zones ..., by H. Jones" in the last paragraph is declared: there is two fold degeneracy in the arbitrary k-point in the case of inverse symmetry. Oleg. > As discussed before on this list, you don't need to break inversion for > that purpose. > > Oleg Artamonov schrieb: >> Dear Peter Blaha, >> >> I expect to find the spin-splitting due to spin-orbit interaction (Rashba >> effect). Oleg. >> >> >> - Original Message - >> From: "Peter Blaha" >> To: "A Mailing list for WIEN2k users" >> Sent: Friday, October 03, 2008 3:52 PM >> Subject: Re: [Wien] inversion symmetry in the slab >> >> >>> Why would you like to do that ? >>> >>> All the results should be identical. >>> >>> Oleg Artamonov schrieb: >>>> Dear Wien2k users, >>>> >>>> I am calculating a 7-layer slab of W(110). What is the best way to >>>> remove >>>> the inversion symmetry from my structure? >>>> >>>> Thank you, >>>> Oleg Artamonov >>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> -- >>> >>> P.Blaha >>> -- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >>> Email: blaha at theochem.tuwien.ac.atWWW: >>> http://info.tuwien.ac.at/theochem/ >>> -- >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] inversion symmetry in the slab
Dear Peter Blaha, I expect to find the spin-splitting due to spin-orbit interaction (Rashba effect). Oleg. - Original Message - From: "Peter Blaha" To: "A Mailing list for WIEN2k users" Sent: Friday, October 03, 2008 3:52 PM Subject: Re: [Wien] inversion symmetry in the slab > Why would you like to do that ? > > All the results should be identical. > > Oleg Artamonov schrieb: >> Dear Wien2k users, >> >> I am calculating a 7-layer slab of W(110). What is the best way to remove >> the inversion symmetry from my structure? >> >> Thank you, >> Oleg Artamonov >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] inversion symmetry in the slab
Dear Wien2k users, I am calculating a 7-layer slab of W(110). What is the best way to remove the inversion symmetry from my structure? Thank you, Oleg Artamonov
[Wien] surface states band
Dear Wien2k users, I performed the SCF cycle for the tungsten slab. What is the right way to separate surface and bulk states and plot band structures for surface and bulk separately? Thank you, Oleg Artamonov.
[Wien] The new release of QTL
Dear Peter.Blaha, I have used the new release of QTL with qsplit=-1 to plot bandstructure for d-states. The x spaghetti -up and plot bandstructure work well if the header in the case.qtlup is changed on the old one: tot,d,d3/2(-3/2),,,d3/2(3/2),d5/2(-5/2),d5/2(5/2), Besides. the header in the plot is correct if the number of columns is less tan 10. Oleg Artamonov.
[Wien] wien2k_08.3
Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k (wien2k_08.3) for downloading. Thank you in advance, Oleg. > Dear WIEN2k users, > > the new release, WIEN2k_08.3 is out. > It fixes many of the problems related to the new QTL package (thanks to > P.Novak), > PAIRHESS has been improved (L.Marks), and some more fixes and features have > been > added. Thanks to F.Boucher the instructions for spin-polarized OPTICS > have been improved. > > Find more at http://www.wien2k.at/reg_user/updates/ > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080918/44a0f83d/attachment.html
[Wien] The Rashba-effect calculations
Dear Peter Blaha,
Thanks for the discussion of my problem.
I try to use the bandstructure task to analyze the spin projection in the
tungsten.
In the "band structure" window I used the x qtl -so -up with QSPLIT=-1
instead of x lapw2 -band -qtl -up
and got the case.qtlup1 and case.qtltextup files. How can I plot the
bandstructure? It seems to me,
the x spaghetty -up will use the case.qtlup file instead of the case.qtlup1
one. Is this correct?
Thanks,
Oleg Artamonov.
> I'm not sure about this, but expect that you would need to to
>
> spin-polarized setup
> break all symmetry (have a "full k-mesh" and in particular NO inversion
> symmetry
>
> I'd expect than you could see that kx and -kx vectors have different
> spins.
>
> In "regular" calculations, WIEN2k always averages over all equivalent
> k-points. Eventually the qtl-program (wait for the new release) may also
> give you the desired info if you do not symmetrize.
>
>> I would like to calculate the spin density difference (spinup - spindn)
>> as a
>> function of kx wave vector for the specified energy range (equal to the
>> experimentally the energy resolution). How is it possible to do that and
>> to
>> get information about the spin projection in the splitted energy bands?
>>
>> Thanks in advance,
>> Oleg Artamonov.
>>
>>
>>> For instance: Phys. Rev. B65, 033407 (2002)
>>>
>>> Make sure your slab is very thick (I used eg. 21 layers) and has a large
>>> vacuum,
>>> otherwise you get a substantial artificial splitting of degenerate
>>> states
>>> (without SO) due to a bonding-antibonding interaction of the two
>>> surfaces.
>>>
>>> Always compare the calculation with and without SO and eventually
>>> correct
>>> for
>>> the remaining small "wrong splitting".
>>>
>>> Oleg Artamonov schrieb:
>>>> Dear Wien2k users,
>>>>
>>>> I am going to use the Wirn2k for calculation of the Rashba effect (spin
>>>> splitting of the valence band on the surface of the crystal) in
>>>> nonmagnetic
>>>> crystals. I know examples only of the application the FLEUR-project to
>>>> this
>>>> kind of calculations.
>>>> Is there somebody who has an experience or applied the Wien2k for that
>>>> problem?
>>>> I am interested especially in calculation of the spin density asymmetry
>>>> for
>>>> the specified points in the BZ in the specified energy range.
>>>> Thanks in advance,
>>>> Oleg Artamonov.
>>>>
>>>>
>>>> ___
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> --
>>>
>>> P.Blaha
>>> --
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
>>> Email: blaha at theochem.tuwien.ac.atWWW:
>>> http://info.tuwien.ac.at/theochem/
>>> --
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
[Wien] The Rashba-effect calculations
Dear Peter Blaha, Thank you for the reference. I would like to calculate the spin density difference (spinup - spindn) as a function of kx wave vector for the specified energy range (equal to the experimentally the energy resolution). How is it possible to do that and to get information about the spin projection in the splitted energy bands? Thanks in advance, Oleg Artamonov. > For instance: Phys. Rev. B65, 033407 (2002) > > Make sure your slab is very thick (I used eg. 21 layers) and has a large > vacuum, > otherwise you get a substantial artificial splitting of degenerate states > (without SO) due to a bonding-antibonding interaction of the two surfaces. > > Always compare the calculation with and without SO and eventually correct > for > the remaining small "wrong splitting". > > Oleg Artamonov schrieb: >> Dear Wien2k users, >> >> I am going to use the Wirn2k for calculation of the Rashba effect (spin >> splitting of the valence band on the surface of the crystal) in >> nonmagnetic >> crystals. I know examples only of the application the FLEUR-project to >> this >> kind of calculations. >> Is there somebody who has an experience or applied the Wien2k for that >> problem? >> I am interested especially in calculation of the spin density asymmetry >> for >> the specified points in the BZ in the specified energy range. >> Thanks in advance, >> Oleg Artamonov. >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] A mistaken letter
Dear mailing list administrator, I am very sorry, but I sent occasionally to the Mailing list my private letter entitled "Re: [Wien] The calculation principles of X-ray absorption spectrabywien2k". Please, kill it. Thank you, Oleg.
[Wien] The calculation principles of X-ray absorption spectra bywien2k
Dear Sergey, ???, ?? ? ? ?? ???. 4.1. ??? ??? , ?? ??? ??? ? ??: ? ? ??? ? ??? ?? ?? ??? ?. ? ??? ?? ? ??? -??? ?? ??? ??? ? ? ? ?? ? . ? ? ?? ?? ? -?? ??. ??? ?? ??? ?? ?? , , ?? ??? ?, ? ?? ???, ? ? ?, ?? . ? ?? ? ? ??? ?? ?? ?, ?? ? ? ??? ?? ?? ? ? ? ? ?? ? ??? ?, ? ???, ???. ??? ??? ? ?? ??? ?? ??? ? ? ? ? ?? ??? ?? ??? ??? . ??? ??? ? ??? ?? ? ???. ? ?? ?? ??, ?? ? ? ??? ?, ? ?? . -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080911/a3c242dc/attachment.html
[Wien] The Rashba-effect calculations
Dear Wien2k users, I am going to use the Wirn2k for calculation of the Rashba effect (spin splitting of the valence band on the surface of the crystal) in nonmagnetic crystals. I know examples only of the application the FLEUR-project to this kind of calculations. Is there somebody who has an experience or applied the Wien2k for that problem? I am interested especially in calculation of the spin density asymmetry for the specified points in the BZ in the specified energy range. Thanks in advance, Oleg Artamonov.
[Wien] case.inst
Thank you, Stefaan. It is my mistake. Oleg. - Original Message - From: "Stefaan Cottenier" To: "A Mailing list for WIEN2k users" Sent: Friday, August 15, 2008 4:10 PM Subject: Re: [Wien] case.inst > >> Thanks for the explanations, but the magnetic moment of tungsten in the >> ground state >> should be zero in the contrast with occupation of the d-orbital's in >> case.inst. >> What is the reason of that. >> > You're probably confusing spin moment (S) and total moment (J). For a > d-orbital with 4 electrons, filled according to Hund: > > m=occupation= > -21 > -11 > 0 1 > 1 1 > 2 0 > > That gives S=4*(1/2)=2, L=|sum over m|=2, J=L-S (less than half filled > orbital) = 0, which amounts to the term symbol 5D0 for tungsten. The > total moment (J) is zero, the spin moment (S) is not. Adding spin up and > dn electrons in case.inst gives you only the spin moment. > > Moreover, this is not really relevant for your solid state calculation: > case.inst gives you the initial spin moment only, and very likely the > scf cycle will kill it in the first few iterations (or even immediately > if you don't use runsp_lapw). > > Stefaan > The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of Input What the reason that the second line indicate 5 valence electrons (instead of 6) >>> The second line tells you that outside the Xe core, *5* times two lines >>> (up/dn, up/dn, ...) will follow. In the 3th column, you can count that >>> these contain 14 f-electrons plus the 6 valence electrons you were >>> looking for. >>> >>> Stefaan >>> >>> >>> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] case.inst
Thanks for the explanations, but the magnetic moment of tungsten in the ground state should be zero in the contrast with occupation of the d-orbital's in case.inst. What is the reason of that. Oleg. - Original Message - From: "Stefaan Cottenier" To: "A Mailing list for WIEN2k users" Sent: Friday, August 15, 2008 2:35 PM Subject: Re: [Wien] case.inst > >> The Wien2k in the particular case of tungsten automatically generates >> next >> case.inst file. >> *** >> W >> Xe 5 >> 4, 3,3.0 N >> 4, 3,3.0 N >> 4,-4,4.0 N >> 4,-4,4.0 N >> 5, 2,2.0 N >> 5, 2,1.0 N >> 5,-3,1.0 N >> 5,-3,0.0 N >> 6,-1,1.0 N >> 6,-1,1.0 N >> End of Input >> End of Input >> >> >> What the reason that the second line indicate 5 valence electrons >> (instead >> of 6) > The second line tells you that outside the Xe core, *5* times two lines > (up/dn, up/dn, ...) will follow. In the 3th column, you can count that > these contain 14 f-electrons plus the 6 valence electrons you were > looking for. > > Stefaan > > > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] case.inst
Dear Wien2k Users, The Wien2k in the particular case of tungsten automatically generates next case.inst file. *** W Xe 5 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,4.0 N 5, 2,2.0 N 5, 2,1.0 N 5,-3,1.0 N 5,-3,0.0 N 6,-1,1.0 N 6,-1,1.0 N End of Input End of Input What the reason that the second line indicate 5 valence electrons (instead of 6) and there is tenth line for empty orbital. Thanks in advance, Oleg.
[Wien] New qtl testing
The solution of this problem is very easy. One need to upgrade whe script x_lapw, because Wien2k_08_executables content the old script x_lapw. Oleg. - Original Message - From: "Pavel Novak" To: "A Mailing list for WIEN2k users" Sent: Friday, August 08, 2008 12:53 PM Subject: Re: [Wien] New qtl testing > Dear Oleg, > > the problem you encountered is not caused by the qtl program, but by the > x script. If you look at it you'll find in part > case qtl the construction: > > while ($iatom <= $natom) > set help=`expr 30 + $iatom` > set cf=`expr 50 + $iatom` > set int=`expr 70 + $iatom` > echo "$help,'$file.qtl$updn$iatom','unknown','formatted',0">>$def > echo "$cf,'$file.cf$iatom','unknown','formatted',0">>$def > echo "$int,'$file.int$iatom$updn','unknown','formatted',0">>$def > @ iatom ++ > end > > some of the UNIX shells refuse this and the definition file is then wrong, > consequently no results are obtained. I am not an expert on UNIX scripts, > but certainly Peter could correct it. In the meantime you may delete this > construction: nothing will happen unless you try to use QSPLIT=6 (user > defined transformation). I used your TiC-b data and checked that qtl > program gives exactly the same results as lapw2 -qtl. There is, however, > inconsistency in your input data TiC-b.inq > -10 10 > 1 > 2 2 0 0 > 2 1 2 > > look at the 3rd line: you require qtl calculation for atom 2 (C) with > QSPLIT=2 (DOS in basis of real orbitals -see user's guide), no > symmetrization. However, TiC has cubic symmetry and if you like for some > reason obtain DOS of individual orbitals you must symmetrize! (my > QTL-technical report). What I guess you wanted may be obtained with .inq: > -10 10 > 2 > 1 5 0 0 > 1 2 > 2 5 0 0 > 2 0 1 > > Regards > Pavel > > _ > Dr. Pavel Novak > Department of Magnetism and Superconductivity > Institute of Physics AS CR > Cukrovarnicka 10, 162 53 Praha 6, Czech Republic > tel: +420 2 20 318 532 > e-mail: novakp at fzu.cz > > On Wed, 6 Aug 2008, Oleg Artamonov wrote: > >> Dear Pavel, >> >> May I bring to your mind my problem? >> Regards, >> Oleg. >> >> - Original Message - >> From: "Pavel Novak" >> To: "A Mailing list for WIEN2k users" >> Sent: Tuesday, July 22, 2008 11:41 PM >> Subject: Re: [Wien] New qtl testing >> >> >> > Dear Oleg, >> > >> > till August 3rd my access to the internet is very limited. I'll check >> > the >> > QTL program with your input data after returning to the Institute. >> > >> > Regards >> > Pavel >> > _ >> > Dr. Pavel Novak >> > Department of Magnetism and Superconductivity >> > Institute of Physics AS CR >> > Cukrovarnicka 10, 162 53 Praha 6, Czech Republic >> > tel: +420 2 20 318 532 >> > e-mail: novakp at fzu.cz >> > >> > On Tue, 22 Jul 2008, Oleg Artamonov wrote: >> > >> >> Dear Wien2k users, >> >> >> >> I have used Wien2k_08_executables and successfully executed SCF for >> >> TiC >> >> as >> >> an example. >> >> After that, I tested the new version of QTL with next case.inq. >> >> The case.inq is >> >> ** >> >> -10. 10. >> >> 1 >> >> 1 2 0 0 >> >> 2 1 2 >> >> ** >> >> Running x qtl gives only the message: while: Expression Syntax. >> >> Running qtl qtl.def creates case.outputq, but case.qtl is empty! >> >> Running (for testing) x lapw2 - band -qtl creates case.qtl as > needed. >> >> >> >> Please, give me a cue what is wrong. >> >> Thanks in advance, >> >> Oleg Artamonov. >> >> >> >> >> >> ___ >> >> Wien mailing list >> >> Wien at zeus.theochem.tuwien.ac.at >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> > >> > ___ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] New qtl testing
Dear Pavel, May I bring to your mind my problem? Regards, Oleg. - Original Message - From: "Pavel Novak" To: "A Mailing list for WIEN2k users" Sent: Tuesday, July 22, 2008 11:41 PM Subject: Re: [Wien] New qtl testing > Dear Oleg, > > till August 3rd my access to the internet is very limited. I'll check the > QTL program with your input data after returning to the Institute. > > Regards > Pavel > _ > Dr. Pavel Novak > Department of Magnetism and Superconductivity > Institute of Physics AS CR > Cukrovarnicka 10, 162 53 Praha 6, Czech Republic > tel: +420 2 20 318 532 > e-mail: novakp at fzu.cz > > On Tue, 22 Jul 2008, Oleg Artamonov wrote: > >> Dear Wien2k users, >> >> I have used Wien2k_08_executables and successfully executed SCF for TiC >> as >> an example. >> After that, I tested the new version of QTL with next case.inq. >> The case.inq is >> ** >> -10. 10. >> 1 >> 1 2 0 0 >> 2 1 2 >> ** >> Running x qtl gives only the message: while: Expression Syntax. >> Running qtl qtl.def creates case.outputq, but case.qtl is empty! >> Running (for testing) x lapw2 - band -qtl creates case.qtl as needed. >> >> Please, give me a cue what is wrong. >> Thanks in advance, >> Oleg Artamonov. >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] New qtl testing
Dear Wien2k users, I have used Wien2k_08_executables and successfully executed SCF for TiC as an example. After that, I tested the new version of QTL with next case.inq. The case.inq is ** -10. 10. 1 1 2 0 0 2 1 2 ** Running x qtl gives only the message: while: Expression Syntax. Running qtl qtl.def creates case.outputq, but case.qtl is empty! Running (for testing) x lapw2 - band -qtl creates case.qtl as needed. Please, give me a cue what is wrong. Thanks in advance, Oleg Artamonov.
[Wien] About executable version
Dear Peter, I have used Wien2k_08_executables and successfully executed SCF with SO for W. The case.inq is ** -6. 2. 1 1 2 0 0 2 1 2 ** After running qtl qtl.def the output is in case.outputq, but the output isn't affected by QSPLIT changing in case.inq. Running x qtl -so gives a message: while: Expression Syntax. Please, give me a cue where I am wrong. Thanks in advance, Oleg - Original Message - From: "Peter Blaha" To: "A Mailing list for WIEN2k users" Sent: Thursday, July 17, 2008 1:58 PM Subject: Re: [Wien] About executable version >A new WIEN2k_08_executables.tar.gz (updated qtl) is on the web. > > Oleg Artamonov schrieb: >> Dear Wien2k team leaders, >> >> May I ask you to update the executable version of the Wien2k for >> downloading, especially I need the new QTL version. >> The reason for this, that I still have problems with Wien2k compilation >> and >> work temporary with executable version. >> I tried to compile QTL separately, but again got the error message: >> qtl: error while loading shared libraries: libmkl_lapack.so: cannot open >> shared object file: >> No such file or directory. I have found the recent discussion about this >> subject and I shall try to compile. >> >> Thank you in advance, >> Oleg. >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] About executable version
Dear Peter Blaha and S.J. Hashemifar, Thanks for quick replies, Oleg - Original Message - From: Javad hashemifar To: A Mailing list for WIEN2k users Sent: Thursday, July 17, 2008 1:42 PM Subject: Re: [Wien] About executable version a possible solution: please run the following command in the terminal: set LD_LIBRARY_PATH=$LD_LIBRARY_PATH:"here write the path where you have installed libraries" and then run x lapw2 -qtl if it works then add the first command to your login shell (.cshrc or .bashrc or .tcshrc) S.J. Hashemifar On Thu, Jul 17, 2008 at 10:58 AM, Oleg Artamonov wrote: Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- == Seyed Javad Hashemifar, Ph.D. current address: Physics Department, University of Duisburg-Essen, 47057 Duisburg, Germany Tel:+49 203 379 4743 Fax:+49 203 379 4742 permanent address: Physics Department, Isfahan University of Technology 84154 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 --- -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080717/762254b6/attachment.html
[Wien] About executable version
Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k for downloading, especially I need the new QTL version. The reason for this, that I still have problems with Wien2k compilation and work temporary with executable version. I tried to compile QTL separately, but again got the error message: qtl: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory. I have found the recent discussion about this subject and I shall try to compile. Thank you in advance, Oleg.
[Wien] Infinity cycle in LAPWSO
Dear Peter, Thank you very much for your reply. Oleg. - Original Message - From: "Peter Blaha" To: "A Mailing list for WIEN2k users" Sent: Sunday, July 13, 2008 10:36 AM Subject: Re: [Wien] Infinity cycle in LAPWSO > Please change your input file and define some direction of magnetization. >0. 0. 1. direction of magnetization (lattice vectors) > > > Oleg Artamonov schrieb: >> Dear Wien team, >> >> I have some troubles with my compilation of Wien2k_08. For this reason I >> started, as a test, the calculation of W with SO using downloaded >> "Wien2k-executable". >> The calculation without SO is OK. Then I started initiso and LAPWSO. In >> the >> first SCF-cycle LAPW0 and LAPW1 are OK, but LAPWSO starts Infinity cycle, >> in >> my opinion. I have input in the case.inso various energy of RLO but >> every >> time the computer starts infinity loop. I have been waiting for 30 >> minutes, >> but no changes has been obtained. >> >> Computer - CoreDuo, OS - Fedora fc8. >> >> Thanks in advance, >> Oleg Artamonov. >> --- >> File case.inso >> >> WFFIL >> 4 1 0 llmax,ipr,kpot >> -10. 10. emin,emax (output energy window) >>0. 0. 0. direction of magnetization (lattice >> vectors) >> 1 number of atoms for which RLO is added >> 1 -5.50 0.005 atom number,e-lo,de (case.in1), repeat NX >> times >> 0 0 0 0 0number of atoms for which SO is switch off; >> atoms >> -- >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > - > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > - > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] Infinity cycle in LAPWSO
Dear Wien team,
I have some troubles with my compilation of Wien2k_08. For this reason I
started, as a test, the calculation of W with SO using downloaded
"Wien2k-executable".
The calculation without SO is OK. Then I started initiso and LAPWSO. In the
first SCF-cycle LAPW0 and LAPW1 are OK, but LAPWSO starts Infinity cycle, in
my opinion. I have input in the case.inso various energy of RLO but every
time the computer starts infinity loop. I have been waiting for 30 minutes,
but no changes has been obtained.
Computer - CoreDuo, OS - Fedora fc8.
Thanks in advance,
Oleg Artamonov.
---
File case.inso
WFFIL
4 1 0 llmax,ipr,kpot
-10. 10. emin,emax (output energy window)
0. 0. 0. direction of magnetization (lattice vectors)
1 number of atoms for which RLO is added
1 -5.50 0.005 atom number,e-lo,de (case.in1), repeat NX
times
0 0 0 0 0number of atoms for which SO is switch off;
atoms
--
[Wien] spin polarization of valence states
Dear Pavel, How is it possible to start the modeling of the effective field interaction of the incoming spin polarized electron (with the energy of about 1-2 Ry) and valence electrons of tungsten? Please, give me any comments or references. Thanks in advance, Oleg. - Original Message - From: "Pavel Novak" To: "A Mailing list for WIEN2k users" Sent: Wednesday, December 12, 2007 9:35 AM Subject: Re: [Wien] spin polarization of valence states Dear Oleg, in order to see the spin polarized bands the time inversion symmetry must be broken. In your case time inversion is broken by the incoming spin polarized electron. Consequently, if you wish to have spin polarized bands the interaction of the spin of incoming electron with the spin and orbital momenta of valence electrons must be included in calculation. Perhaps you can approximate this interaction by an effective field - this possibility is included in WIEN2k. Pavel _ Dr. Pavel Novak Department of Magnetism and Superconductivity Institute of Physics AS CR Cukrovarnicka 10, 162 53 Praha 6, Czech Republic tel: +420 2 20 318 532 e-mail: novakp at fzu.cz On Tue, 11 Dec 2007, Oleg Artamonov wrote: > Dear Gerhard, > > I work in the cooperation with J. Kirshner and R. Feder. But, please come > back to my primary question. Let's suppose that due to SO coupling we see > band splitting in the paramagnetic crystal. Is it possible using Wien2k to > distinguish which sing of the spin is predominant in each of the bands? > Regards, > Oleg. > > > > - Original Message - > From: "Gerhard Fecher" > To: "A Mailing list for WIEN2k users" > Sent: Tuesday, December 11, 2007 8:37 PM > Subject: Re: [Wien] spin polarization of valence states > > > > In that case you should consult some basic works: > > Joachim Kessler "Polarized electrons" (this group did a lot of work on > > scattering of spin polarized electrons) > > J??rgen Kirschner "Polarized electrons at surfaces" (who invented the > > spin > > detector based on scattering of low energy electrons at tungsten) > > both published by Springer > > or > > R. Feder (ed.) Polarized Electron in Surface Physics, World Scientific > > Singapore > > > > Ciao > > Gerhard > > > > > > Von: wien-bounces at zeus.theochem.tuwien.ac.at > > [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Artamonov > > [arto at mail.nnz.ru] > > Gesendet: Dienstag, 11. Dezember 2007 13:42 > > An: A Mailing list for WIEN2k users > > Betreff: Re: [Wien] spin polarization of valence states > > > > Dear Gerhard, > > > > We measure the spin-asymmetry of the inelastic scattering of the > > spin-polarized low energy electron from the valence electron on W single > > crystal. The more probable origin of the measured spin-asymmetry is the > > exchange interaction between primary and valence electrons. The SO in > > the > > valence states may give the energy splitting in some points of the BZ. > > For > > this reason we expect the asymmetry of the spin density of the valence > > electron in > > thisi points. To conform this explanation I would like to get from the > > calculations the SPIN ORIENTATION of the > > valence electrons in the chosen point of the BZ. > > For the normal incidence the measured spin-asymmetry changes the sign > > for > > symmetry points in the BZ (relative to ?? point) and that confirms the > > idea > > of the SO origin of the spin-asymmetry in the initial state. > > > > Best regards, > > Oleg. > > > > > > - Original Message - > > From: "Gerhard Fecher" > > To: "A Mailing list for WIEN2k users" > > Sent: Tuesday, December 11, 2007 1:12 PM > > Subject: Re: [Wien] spin polarization of valence states > > > > > > If you are talking about photoemission experiments, the question is more > > complicated. > > > > You will detect spin polarized electrons even from non polarized initial > > states, what is basically known as Fano-effect (and its later > > refinements > > by > > Cherepkov). > > This are truely relativistic effects that are not implemented in Wien2k. > > Anyway, the spin polarization is in the final state and not in the > > initial > > state, it emerges from the optical selection rules (note the photons do > > not > > act on the spin but > > on the total angular momentum). This means you p
[Wien] spin polarization of valence states
Dear Peter Blaha,
I would like to decompose the calculated density of valence states
of W into j=3/2 and 1/2.
I used the template from SRC_templates/case.cf_* and have got
the file case.qtl.
How is it possible to apply this file to "spagetty" and plot the
results?
Thanks in advance,
Oleg Artamonov.
- Original Message -
From: "Peter Blaha"
To: "A Mailing list for WIEN2k users"
Sent: Tuesday, December 11, 2007 10:44 PM
Subject: Re: [Wien] spin polarization of valence states
> The QTL-package can give you a decomposition into j=3/2 and 1/2
>
> You need an input file case.cf, and the corresponding splittings are
> as tamplates available in SRC_templates/case.cf_* .
>
> For details consult the corresponding UG, but after running qtl-program
> you get a case.qtl file with the desired splitting.
>
