Re: [Wien] DOS spin polarized in WIEN2k-14.2
I cannot verify this, neither using w2web or on the command line using dosplot2. If you have empty fields for xmin/max and ymin/max is scales automatically. For dosplot2 there is adosplot.ini file which is used by default if it is present (dosplot2 -h) On 10/19/2014 05:00 PM, delamora wrote: Dear WIEN2k users; I am using the 14.2 version and I am doing spin polarized calculation and when I want to plot 'simple' DOS (without 'both spins at once') I get a plot with the energy axis limits normal, but the DOS axis is [0:1] both spins DOS (without neg spin-dn DOS) it is 'the same' that is, the same limits, and both plots, up and dn, are shown both spins DOS with neg spin-dn DOS I get both axes, energy and DOS with [-1:1], and the the DOS-dn is not shown. Now, if I edit the ':dos2' everything is OK. ___ Wien mailing list Wien@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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@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
Re: [Wien] Calculation of optical properties by including Spin-orbit interaction-reg.
As was just mentioned on the mailing list a few days before, you probably have used relativistic LOs (case.inso), which are not supported by optic. On 10/17/2014 11:55 AM, Yedu Kondalu wrote: Dear Prof. Peter Blaha and Wien users, In order to calculate optical properties of a material by including spin-orbit coupling, I used the following steps. x kgen x lapw1 x lapwso x lapw2 -fermi -so x optic -so x joint x kram After completion of x optic -so step, I got the case.symmat file, which contains the following information in it. 3 Re xxRe yyRe zz ALL KP: 1 NEMIN NEMAX : 1 100 dE: -5.0 5.0 K: 1 1 1 NaN NaN NaN 1 2 0.00E+00 0.00E+00 0.00E+00 1 3 NaN NaN NaN 1 4 NaN NaN NaN 1 5 NaN NaN NaN 1 6 NaN NaN NaN 1 7 NaN NaN NaN 1 8 NaN NaN NaN 1 9 NaN NaN NaN 1 10 NaN NaN NaN 1 11 NaN NaN NaN 1 12 NaN NaN NaN 1 13 NaN NaN NaN 1 14 NaN NaN NaN 1 15 NaN NaN NaN .. .. so on. How to rectify this problem ? Thanks in advance Regards Yedukondalu. N ___ Wien mailing list Wien@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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@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] How to solve my compile.msg
Dear SIrs, I HAVE ATTACHED MY COMPILE.MSG..PLS HELP ME TO RESOLVE THIS ERRORS compile.msg Description: Binary data ___ Wien mailing list Wien@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
Re: [Wien] How to solve my compile.msg
You defined a g95 compiler, but you don't have it. Most likely you should define gfortran, or use the downloadable executaböles. On 10/20/2014 11:07 AM, Raja pandiyan wrote: Dear SIrs, I HAVE ATTACHED MY COMPILE.MSG..PLS HELP ME TO RESOLVE THIS ERRORS ___ Wien mailing list Wien@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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@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] Bridging from Physics to Chemistry
+++ Dear Wien2k users, I get always confused while bridging from Physics to Chemistry in explaining spin and Magnetism. So, I would be highly appreciated if anybody kindly equalized (if it is possible)in DFT the concepts like Nonmagnetic, Paramagnetic, Ferromagnetic, Anti-ferromagnetic and Ferrimagnetic in one hand and Closed shell, Open shell, Spin restricted and Spin unrestricted configurations in the another hand, specially in the case of infinite system like an usual bulk (magnetic or nonmagnetic) which is possible to be easily treated in a plane wave code like Wien2k. To start, I can just say: doing a non-spin polarized calculation in for example Wien2k (run_lapw) equals to a Closed shell calculation. And also, for me a Ferrimagnetic looks like a Spin unrestricted configuration ... . Best regards, Salman Zarrini +++ ___ Wien mailing list Wien@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
Re: [Wien] Bridging from Physics to Chemistry
On Mon, Oct 20, 2014 at 03:17:48PM +0200, Salman Zarrini wrote:
+++
Dear Wien2k users,
I get always confused while bridging from Physics to Chemistry in
explaining spin and Magnetism.
So, I would be highly appreciated if anybody kindly equalized (if it is
possible)in DFT the concepts like Nonmagnetic, Paramagnetic,
Ferromagnetic, Anti-ferromagnetic and Ferrimagnetic in one hand
and Closed shell, Open shell, Spin restricted and Spin
unrestricted configurations in the another hand, specially in the case
of infinite system like an usual bulk (magnetic or nonmagnetic) which is
possible to be easily treated in a plane wave code like Wien2k.
To start, I can just say: doing a non-spin polarized calculation in for
example Wien2k (run_lapw) equals to a Closed shell calculation.
And also, for me a Ferrimagnetic looks like a Spin unrestricted
configuration ... .
You are asking an impressive list of things and it is not easy
to answer them. You would need a complete master course for this.
1) Let me start from the electronic structure concept of closed and open
shell. A closed shell corresponds to have all orbital levels empty or
containing a complete collection of electrons. So a ns(2), np(6), nd(10)
or nf(14) are closed shells. An open shell corresponds to have nl(N),
for 0N2*(2*l+1). Remember that in period n the nl orbitals are the
valence ones and the ones involved in chemical bonding.
Closed shells are electronic groups that belong to the fully symmetric
irreducible representation (irrep) for the local symetry group. So they
do not provide many energy levels to your system.
So, when you examine the optical properties of a Cr(+3) impurity in a
Al2O3 corundum crystal is the energy levels of the Cr(+3) open shell
the ones that produce the interesting optical properties. The Al(+3) and
O(-2) ions are closed shells and the provide the chemical ambient where
the 3d impurities do the nice things.
Similarly in the second and third transition metal atoms or in the nf
rare earths. All of them tend to produce rich open shell groups.
2) As for the cooperative magnetism of ferro, ferri, etc I advice you
to explore some good text on the subject: Tipler, Kittel, Ashcroft-Mermin.
The diffrent types of magnetism correspond to different couplings of the
m_s spins in neighbor unit cells of the crystal.
3) The spin restricted and unrestricted SCF techniques correspond
to force the alfa (m_s=+1/2) and beta (m_s=-1/2) electrons having
the same spacial description (restricted) or let the two groups
occupy different regions in space, i.e. different R_{nl}(r) and
R_{nl}^prime(r) orbitals. The unrestricted techniques are very important
as a first step in solving the correlation energy problem.
If you have been lost in this lengthy post don't worry. I told you that
your question was not easy.
Regards,
Víctor Luaña
--
\|/a After years of working on a problem the genius shout:
|^.^| what an idiot I am ... the solution is trivial!'
+-!OO--\_/--OO!--+---
!Dr.Víctor Luaña !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail: vic...@fluor.quimica.uniovi.es !
! phone: +34-985-103491 fax: +34-985-103125 !
+--+
GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)
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Re: [Wien] Xcrysden problem
I solved this problem for RED HAT; In a terminal I tried to run xcrysden and there was a program missing, so I installed it, then another one, again I installed it. With these two programs and their dependences XCrySDen worked. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Peter Blaha pbl...@theochem.tuwien.ac.at Enviado: viernes, 10 de octubre de 2014 01:10 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Xcrysden problem After installation of xcrysden you must kill w2web (ps -ef |grep w2web and kill the corresponding processes). Then make sure your environment is ok (eventually logout/login) and restart w2web. PS: before starting w2web, the environment variable XCRYSDEN_TOPDIR must be set. Am 10.10.2014 04:51, schrieb bayarr temuujin: Dear Wien2k users, I am new to Wien2k and i am running Wien2k version 13.1 on Ubuntu 14.04. LTS. I have problem with Xcrysden not showing up when i run electron density calculation. The button Calculate density with XCrysden doesnt show up. I have re-installed Xcrysden and XCrysden is working fine. Please help me out. Best regards, Temuujin ___ Wien mailing list Wien@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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@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@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
