Re: [Wien] DOS with SOC

Dear Gary, start with lapw1 (don't forget -qtl) and then lapwso. Kind regards, Karel On Fri, 17 May 2024, Gary Amini wrote: Dear all, When calculating DOS with SOC, is it correct to do x lapw2 -so -up -qtl x lapw2 -so -dn -qtl    x tetra -up -so x tetra -dn -so or should we run lapwso

[Wien] DOS with SOC

Dear all, When calculating DOS with SOC, is it correct to do x lapw2 -so -up -qtl x lapw2 -so -dn -qtl x tetra -up -so x tetra -dn -so or should we run lapwso also? Best, Gary ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] DOS with Spin-orbit coupling

Thank you Prof. Blaha for your prompt response. I actually meant x lapwso (and inadvertently typed palwso ). with sincere regards Susanta On Wed, Feb 7, 2024 at 9:42 PM Peter Blaha wrote: > Hi, > > I guess you mean lapwso when you typedpalwso. > > > when you runx lapwso -hyou

Re: [Wien] DOS with Spin-orbit coupling

Hi, I guess you mean   lapwso   when you typed    palwso. when you run    x lapwso -h    you can see all possible allowed switches. -dn is not allowed. In a magnetic case  lapwso couples (mixes) spin-up and dn, so both spins are always considered. A "better" switch would be   -sp, just

[Wien] DOS with Spin-orbit coupling

Dear Prof Blaha and wien2k users. I am facing a problem while plotting dos with so. For up spin, all the commands are running but for dn spin x palwso -dn I am getting an error like ERROR IN OPENING UNIT: 18 FILENAME:

Re: [Wien] DOS energy range

Thank you, I changed the energy range in case.int and it worked Pablo Did you also change the energy range in case.int ??? Did you rerun x lapw1; x lapw2 -qtl; x tetra AFTER you changed the case.in1 file ? Am 07.11.2023 um 01:15 schrieb delamora: > Dear

Re: [Wien] DOS energy range

Did you also change the energy range in case.int ??? Did you rerun x lapw1; x lapw2 -qtl; x tetra AFTER you changed the case.in1 file ? Am 07.11.2023 um 01:15 schrieb delamora: Dear WIEN2k community, To enlarge the DOS energy range, one has to enlarge the "de" in case.in1

[Wien] DOS energy range

Dear WIEN2k community, To enlarge the DOS energy range, one has to enlarge the "de" in case.in1 K-VECTORS FROM UNIT:4 -9.01.533 emin / de (emax=Ef+de) / nband de; 1.5 => 4.5 --- but the range increases to "min" -12eV, max 7eV is there a way to have "min"

Re: [Wien] DOS is coming as 0 in .txt filles

The problem is solved. On Sat, 18 Mar 2023 at 14:45, shamik chakrabarti wrote: > Dear Wien2k users, > >For certain compounds, when I simulate DOS, it is > appearing in w2web properly, *however when I am collecting data in .txt > format to plot it in origin, the dos is

[Wien] DOS is coming as 0 in .txt filles

Dear Wien2k users, For certain compounds, when I simulate DOS, it is appearing in w2web properly, *however when I am collecting data in .txt format to plot it in origin, the dos is showing value 0 for all the columns.* Kindly suggest the remedy. Looking forward to hearing

Re: [Wien] DOS with -hf

The steps are correct. The comment in the UG just says, that you can also use -p (for parallelization), but for this you would need a .machines file. If you don't want parallelization, forget about .machines. Am 18.01.2021 um 11:11 schrieb djamel slamnia: I need help to plot band

Re: [Wien] DOS with -hf

I need help to plot band structure with HF According to UG :1. Creat klist band2. Execut run_bandplothf_lapw but in this step They comment (but tout still need a filé .machines) ??? How come ? 3. Creat case.insp4. x spaghetti -hf I need correct steps plz.         And thanks in advanceLe

Re: [Wien] DOS with -hf

Dear Blaha, " restore_lapw Then I would run one scf cycle: run_lapw -hf x lapw2 -hf -qtl x tetra -hf" steps worked. Thank you very much. Peter Blaha , 15 Oca 2021 Cum, 19:24 tarihinde şunu yazdı: > For hybrid-DFT calculations you cannot run a plain x kgen > > Since you never tell us

Re: [Wien] DOS with -hf

For hybrid-DFT calculations you cannot run a plain x kgen Since you never tell us everything you did (did you run lapw1 and hf after running kgen ??), it is not so clear how to solve your problem. In principle you should havesavedthe calculation before doing band structure. If so,

Re: [Wien] DOS with -hf

In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. After this calculation I did a Bandstructure before DOS. There is no error and problem in Bandstructure. In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS calculation for denser k-mesh. How can I solve

Re: [Wien] DOS with -hf

Two tips: Did you do a bandstructure before the DOS ?? Then the vectorhf file may not be on a terahedral mesh. Also make sure that you did not change the k-mesh for HF calculations in the trivial way only (just x kgen) but follow the UG suggestions. It looks as if the qtl file has the qtls

[Wien] DOS with -hf

Dear Wien2k users, In DOS calculation with -hf flag, I do this steps x lapw2 -qtl -hf LAPW2 END 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w x tetra -hf qtl-reading error 0.000E+00 4 0.9992300 0.000E+00 0.4996100 0.000E+00 0.000E+00 0.000E+00

Re: [Wien] dos with mbj for a semiconductor & dos with GGA for a metal

Dear Sir, I want to compare the electronic structure of a metal (which is one of the precursor before a chemical reaction is initiated) and a semiconductor (which is one of the product after a chemical reaction is completed). I am sending the two DOS of Sn among which one is simulated

Re: [Wien] dos with mbj for a semiconductor & dos with GGA for a metal

Nobody can answer this in a general way. It depends specifically on the materials, and what kind of analysis you want to do. Am 26.03.2020 um 06:31 schrieb shamik chakrabarti: Dear Wien2k users,                              I have simulated dos of a semiconductor with mbj  and dos of a

[Wien] dos with mbj for a semiconductor & dos with GGA for a metal

Dear Wien2k users, I have simulated dos of a semiconductor with mbj and dos of a metal with GGA. Now my query is whether the two dos's can be analyzed together or I have to simulate the two dos's with either mbj or GGA & then analyze them together. Looking forward

Re: [Wien] DOS unit

The DOS is usually given in states/(eV unit-cell). Of course you can calculate the size of your cell and convert the DOS into your units. (As far as I know, all codes use the normalization per cell, never ever per volume. The total DOS is often decomposed into some components, and this

[Wien] DOS unit

Dear all, As far as I know the density of states (DOS) is generally defined as the number of electron states per unit volume per unit energy which simply means that the unit of DOS should be states/(cm^3 eV) or states/(\AA^3 eV) in agreement with unit 1/(m^3 J) given for DOS in IUPAC Green Book -

[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

Thank you Prof. Blaha and Prof. Marks for the help. Anup Pradhan Sakhya (Ph.D.) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

1) As was mentioned before, check how an scf cycle is performed: cat :log You see all commands issued in this directory and you should see, that only the lapwso, lapw2 and mixer steps have a -orb option, but not lapw1. In a SO calculation we apply -orb ONLY to the lapwso step, not to

[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

Dear Prof. Laurence, Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn. I used the command as suggested by you but I have one query as to whether I should combine SO and U for spaghetti or not? x lapw1 -band -up x lapw1 -band -dn x lapwso -orb -up x spaghetti -up -orb -so

Re: [Wien] DOS

Yes, it did help Thank you De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Yundi Quan <yq...@ucdavis.edu> Enviado: sábado, 30 de septiembre de 2017 01:19:21 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] DOS Hi, Yo

Re: [Wien] DOS

Hi, You might want to increase the emax in case.int file. Hope this helps. On Fri, Sep 29, 2017 at 10:34 PM, delamora wrote: > I calculated ZnO in the Zinc blende structure > FCC > A=B=C=4.6A > Zn: 0,0,0 > O: 1/4,1/4,1/4 > And when I am calculating DOS I get a plot that

[Wien] DOS

I calculated ZnO in the Zinc blende structure FCC A=B=C=4.6A Zn: 0,0,0 O: 1/4,1/4,1/4 And when I am calculating DOS I get a plot that stops at 3eV which is in the gap In case.in1c I increased the bottom numbers: "de" 1.5 => 15.5 "nband" 20 => 30 and I do not see any improvement in the DOS plot

[Wien] DOS grid and Gauss broadening

Dear Sirs, During the DOS calculation, the integration of the curve is automatically written in the case.outputt file. When one is interested in the integral of a specific energy interval, the smaller the DE in case.int, the more accurate the energy interval will be (and so the better the

Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

There was nothing "wrong" in wien2k_13 for default gga+u+so calculations. As you can see when you look into the "updates" page in www.wien2k.at in wien2k_16 we added the "cross-term" between up and dn spin states (active only with SO) as the default behavior (while one had to activate this by

Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

Dear Peter, Thank you very much for your help! (Upon your request, I post this to the mailing list.) Your suggestion (when running DOS for +U calculation I have to use x lapw2 -qtl -p -up/dn -orb -so, followed by x tera -up/dn) solved my problem. I have two followup questions. (1) Are

Re: [Wien] DOS of slab

== >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresden >> __

Re: [Wien] DOS of slab

tag, 4. Mai 2017 10:22 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS of slab Assuming that you meant this to be a question, and that nobody answered up to now: If you want a plot of some partial DOS for a bulk crystal, you select an atom in the unit cell and possibly some orbital. Now you

Re: [Wien] DOS of slab

Assuming that you meant this to be a question, and that nobody answered up to now: If you want a plot of some partial DOS for a bulk crystal, you select an atom in the unit cell and possibly some orbital. Now you want to calculate the partial DOS of the topmost layer ... did you try (to

[Wien] DOS of slab

Dear users. I am trying to calculate the electronic and magnetic properties of a thin film. I created a slab of 5 monolayer and run the scf. I desire to obtain the DOS of the just  top monolayer but there is no option in DOS program for this task. In DOS program i can plot DOS just for

Re: [Wien] dos-band-plot together

There should be multiple ways to do that. For example: (a) Copy and paste the separate plots side by side in Microsoft PowerPoint. (b) Plot the data as a Horizontal 2 Panel Graph in Origin [ http://www.originlab.com/doc/Origin-Help/Horizontal-2-Panel-Graph ]. That likely can be done using

[Wien] dos-band-plot together

Dear Wien2k Users, Is there any way to plot DOS and Band structure side by side ? Wien2k generates DOS and Band structure separately. Sincerely, Subrata Jana ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

In a normal runsp calculation, the sequence of program steps is: x lapw1 -up # creates vectorup and energyup x lapw1 -dn # vectordn energydn x lapw2 -up # calculates EF from energy up/dn and clmvalup x lapw2 -dn # clmvaldn After an

Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

I believe the problem here is that you have misunderstood the role of fixed spin moment calculations. In some cases there may be more than one fixed-point for a spin polarized calculator, i.e. two or more local minima with different spins. It can be useful to try and force a particular spin

[Wien] DOS plots for fixed spin moment LDA+U calculations

Dear All users, Hope many people have faced similar problem in fixed spin moment DOS calculations I found problem in calculating DOS in fixed spin moment calculation. The similar question asked long before http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html but there is no

Re: [Wien] DOS spin polarized in WIEN2k-14.2

: A Mailing list for WIEN2k users Asunto: 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

Re: [Wien] DOS spin polarized in WIEN2k-14.2

...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: miércoles, 18 de marzo de 2015 05:48 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2 Dear Professor Blaha, I did not answer your mail

Re: [Wien] DOS spin polarized in WIEN2k-14.2

, 20 de octubre de 2014 02:39 a. m. Para: A Mailing list for WIEN2k users Asunto: 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

[Wien] DOS plot

Dear WIEN2k community, I am using WIEN2k 14.2 When I am plotting the DOS and I do not chose the y range and I choose Do you want to plot both spins at once: 'n' with neg spin-dn DOS: 'n' then the 'y' range is:0:1 Do you want to plot both

Re: [Wien] [wien] DOS-SO

Dear Gavin,You are right.It has been done without errors.Thank you very much for your answer.With best regardsMohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

[Wien] DOS-SO

Dear WIEN2k Users,I have calculated the band structure  electron charge density  with spin orbit coupling(SOC)  for ScN compound in RS structure  without errors.When I calculate the DOS with SOC, I got the following: FERMI - Error0.045u 0.002s 0:00.04 100.0% 0+0k 0+40io 0pf+0wHow can I fix it

Re: [Wien] DOS-SO

Most likely, you need to do the x lapw1 [-up | -dn] steps shown in w2web before running x lapw2 -qtl [-up | -dn] -so [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09896.html ]. On 10/26/2014 5:18 PM, Mohammed Abujafar wrote: Dear WIEN2k Users, I have calculated the band

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,

[Wien] DOS spin polarized in WIEN2k-14.2

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

Re: [Wien] DOS spin polarized in WIEN2k-14.2

users Asunto: [Wien] DOS spin polarized in WIEN2k-14.2 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

[Wien] DOS

After plotting DOS for orbitals totally and partially (for instance total d, dz2, dx2y2,...), it is always observed that the total DOS is not the sum of partial DOS! Could you please tell me the reason? Yours Hosein ___ Wien mailing list

Re: [Wien] DOS

This may have to do with the atom's multiplicity, see: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html Excerpts from Hosein Khani's message of 2014-10-02 17:13:45 -0400: After plotting DOS for orbitals totally and partially (for instance total d, dz2, dx2y2,...), it

[Wien] dos of bcc iron

Dear all I am calculating the density of states of the bcc iron, the lattice parameter is 5.416902 Bohr, the space group is NO. 229, the problem I encoutered is that when calculating the density of states, the plotted range of energy is alway less than the Fermi level, ‍ I see in the case.int

Re: [Wien] dos of bcc iron

, 24 de julio de 2014 03:54 a.m. Para: wien2klist Asunto: [Wien] dos of bcc iron Dear all I am calculating the density of states of the bcc iron, the lattice parameter is 5.416902 Bohr, the space group is NO. 229, the problem I encoutered is that when calculating the density of states, the plotted

Re: [Wien] dos of bcc iron

Dear delamora I have increase the emax in case.in1,and it works! thank you!‍ ‍ -- Original -- From: delamora;delam...@unam.mx; Date: Fri, Jul 25, 2014 04:10 AM To: A Mailing list for WIEN2k userswien@zeus.theochem.tuwien.ac.at; Subject: Re: [Wien] dos

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

Dear Professor Blaha, Thank you very much for your prompt reply, but it seems that my previous question was not clear enough. What I want to calculate is the SOC splitting in the t2g manifold, rather than the SOC splitting in the five d orbitals. This is usually done with Jeff, rather

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

Unfortunately I cannot help out of the box. In SRC_templates there are a couple of case.cf* files, giving you several examples of different splittings/couplings. If you study these examples, it should be possible to create a special splitting. Otherwise, maybe QSPLIT=-1 should be

[Wien] DOS projected onto Jeff=1/2 and 3/2

Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate the electronic structure of Sr2IrO4 without spin polarization. Using wien2k but without using wannier, I want to reproduce the PDOS projected onto Jeff=1/2 and 3/2, as was done in

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

It is NOT necessary to use your own case.cf file. There are standard options for case.inq to obtain the j1/2-3/2 Use QSPLIT=0 (or -1). On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote: Dear WIEN2k users, I am intersted in materials with strong spin-orbit coupling and now trying to calculate

Re: [Wien] DOS for FSM calc - problem

Thanks Prof. Blaha for comments, point a) was clear to me already before. point b) was new. Now, it it clear. I want to have a correct DOS w.r.t. Fermi level. for up and dn channel. Hence I rewrote manually Fermi energy for up and dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl

Re: [Wien] DOS for FSM calc - problem

...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Dominik Legut [dominik.le...@vsb.cz] Gesendet: Freitag, 11. Oktober 2013 08:19 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS for FSM calc - problem Thanks Prof. Blaha for comments, point a) was clear to me

Re: [Wien] DOS for FSM calc - problem

...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Dominik Legut [dominik.le...@vsb.cz] Gesendet: Freitag, 11. Oktober 2013 08:19 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS for FSM calc - problem Thanks Prof. Blaha for comments, point a) was clear to me already before. point b) was new. Now

Re: [Wien] DOS for FSM calc - problem

Two remarks to the problems reported below: a) After a runfsm calculation, you do NOT have valid case.vectorup/dn files (only dn), so you cannot calculate QTLs directly, but need to recalculate x lapw1 -up b) Of course, in many cases a FSM calculation will give you the desired moment ONLY

Re: [Wien] DOS with GGA+U and SO

...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need

Re: [Wien] DOS with GGA+U and SO

, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS

Re: [Wien] DOS with GGA+U and SO

users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I

Re: [Wien] DOS with GGA+U and SO

Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO

Re: [Wien] DOS with GGA+U and SO

...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F

Re: [Wien] DOS with GGA+U and SO

: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I

Re: [Wien] DOS with GGA+U and SO

...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu

Re: [Wien] DOS with GGA+U and SO

Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO

Re: [Wien] DOS with GGA+U and SO

Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U

Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly

[Wien] DOS plots VS band strucutre plots

In general it seems to match quite well, with two exceptions: i) You have a couple of VERY flat bands, which don't show up in the DOS. The reason for this is your E-mesh (case.int). The DOS is calculated ONLY on this E-grid. And you have so flat bands (f-electrons?) that they do not fall on

[Wien] DOS plots VS band strucutre plots

: Thursday, December 20, 2012 4:21:43 AM Subject: Re: [Wien] DOS plots VS band strucutre plots In general it seems to match quite well, with two exceptions: i) You have a couple of VERY flat bands, which don't show up in the DOS. The reason for this is your E-mesh (case.int). The DOS is calculated

[Wien] DOS + SO

Dear Wien2k users I am PhD student I work on wien2k I want to calculate the DOS of my material First, i do an SCF calculation on a small mesh of k-pointsThen, i do an SCF+SO (Spin-Orbit) calculation on the same mesh For, the DOS, i generate a big k-point meshthen i run:x lapw1 -px lapwso -px

[Wien] DOS of isolated H atom

Dear WIEN2k community, I am trying to plot DOS for isolated hydrogen atom in a large box (20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5; 0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But when I try to plot the total H DOS or total DOS of the cell, I

[Wien] DOS of isolated H atom

Auftrag von quot;Maxim Rakitin [rms85 at physics.susu.ac.ru] Gesendet: Montag, 10. September 2012 14:52 An: A Mailing list for WIEN2k users Betreff: [Wien] DOS of isolated H atom Dear WIEN2k community, I am trying to plot DOS for isolated hydrogen atom in a large box (20x20x20 a.u.), so the H

[Wien] DOS

Hello! I'm trying to determine the electronic structure of binary compound but when I plot its DOS, the antisymmetric gap which is an intrinsic property of each binary compound, have not appeared in valence band. .However, when i plot the Band structure this antisymmetric gap appear but

[Wien] DOS

The message about reading the QTLs is not error, just an information. spaghetti dedected a case.qtl file (from your DOS calculation and noticed that it does not fit to the bandstructure mesh. Thus one cannot make fat-bands. To get rid of the message, either run also thex lapw2 -qtl -band

[Wien] DOS at gamma point

Dear Prof. Blaha and users I have calculated DOS and band structure, but How can I calculate the DOS at the Gamma point?? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL:

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

Dear wien2k developers and users, Since few weeks, I am concentrating on the calculations of spin-polarized iridates with inclusion of spin-orbit coupling. The guidance from Prof. Blaha is greatly appreciated for identifying the problem with initso_lapw and sending me the proper file. That

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

SO couples spin-up and dn, thus you get only one band structure. Still, you could use the fat-bands and indicate the spin-up and dn character of each band. In most cases you will still see a clear domination of either spin-up or dn in a single (mixed) eigenvalue. The same we do for the DOS: we

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

Dear Prof. Blaha, Thank you very much for your prompt reply. I am bit confused with the statement you provided for DOS (my first question). (a) Did you mean that the appearance of DOS plot for spin up and spin down should be coupled to single DOS plot like the band structure. * If it is so, I

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

Of course you get two different DOS plot for up and dn. Add them together and you get the total DOS corresponding to your bandstructure. You also get two different DOS for s and d states of an atom, although you have only ONE band structure and not one bandstructure for s and another one for

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

Dear Prof. Blaha, Thank you very very much for explaining the difference between results of DOS and bandstructure with and without SOC. Now i understand their difference and can visualize the picture nicely. On your explanation, you raised one very important and interesting point about the fat

[Wien] DOS map for TiC

Dear Xavier, Many thanks for your great helps these days! I am digesting your information now, hopefully I will solve my problems based on your instructions. Have a good day! Bing You have two different solutions: 1/ use the w2web interface and select TOTAL DOS 2/ edit the case.int file.

[Wien] DOS map for TiC

Dear all, I can only produce DOS maps (ps format) for each single orbital such as d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS map which contains all of the relavent orbitals with different colors, i.e., like Fig.3-9 and Fig.3-10 in UG. Could you please let

[Wien] DOS map for TiC

You have two different solutions: 1/ use the w2web interface and select TOTAL DOS 2/ edit the case.int file. You will have a file as: Title -0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(de) 1 NUMBER OF DOS-CASES specified below 01 total

[Wien] DOS map for TiC

Just one more detail when you use atom=0, you have not only all the atoms in the cell but also the interstitial region. It really gives you the TOTAL DOS. In addition, if you want to see only the interstitial region in a compound having N atoms you should use atom=N+1. P.S.: It seems that I do

[Wien] DOS

Hello Wien2k users, Orbital-projected DOS is stored in the files case.dos1, case.dos2... and in case.dos1eV, case.dos2eV... Are the values in these files absolute ? For example if I calculate several cases with various settings (simple, spin-polarized, -orb, spin-orbit etc) can the values

[Wien] DOS

The values are absolute in states/energy/unit cell. * I.e. The DOS between a fcc (1 atom) or an hcp (2 atoms) cell is approximately by a factor of two different, as its integral covers N or 2N electrons. Am 09.12.2011 10:14, schrieb Lukasz

[Wien] DOS

Dear Users I'm calculating the El Dens. but the error message appears. Commandline: x lapw2 -emin -1.0 -up Program input is: Segmentation fault 0.076u 0.004s 0:00.08 87.5% 0+0k 0+0io 0pf+0w error: command /WIENROOT/lapw2 uplapw2.def failed help

[Wien] DOS and XANES and cahge density

Dear Wien2k users My name is Chikashi Suzuki, from Japan Atomic Energy Agency. I am running wien version WIEN2k 07.3. I calculate Am LIII Xay absoprtion spectra (XAS) of AmO2. I would like analyze this XAS considering the core-hole using the supercell (Am32O64). In order to analyze this XAS, I

[Wien] DOS and XANES

Dear Chikashi, Concerning your first question, you should check the parameters in param.inc of lapw1. These parameters are explained in the user guide p.87. Particularly, a maximum value of energy eigenvalues is defined in this file (NUME). If you want to calculate more states than the number

[Wien] DOS for -eece or -orb

Just use: x lapw2 -c -up/dn -so -p -qtl (-eece is used to tell the programs to calculate the HF-potential and to apply it in lapw1/lapwso). For the DOS you will use these eigenvalues and you do not need to specify -eece. PS: When you want a better k-mesh or a band structure, you must use x

[Wien] DOS

Dear Prof. Blaha Thank you for your help. Does it make any problem if I just scale down k_z ans use same *.kgen file ? I have tetragonal structure and generate k-points as standard method. After that I make new klists by k_x*5, k_y*5, kz, IDIV*5 for 0.0 k_z 0.1 and by k_x*5, k_y*5,

[Wien] DOS plot for FSM

Dear Prof. Blaha and Wien users,I am running FSM in Wien08. When i try to plot DOS, i found there are some problem exist according to UG and former mailing list questions, which guide me follow the sequence: run x lapw1 -up again, x lapw2-up -qtl; x lapw2 -dn -qtl and then put manually the two

[Wien] DOS with spin-orbit

You need the qtl-Program for that. Read the UG. (In the new version comming soon, a new QTL-Program by P.Novak will be included which has a much more userfriendly input). John Appleton schrieb: Dear users, I wish to ask a question concerning the density of states when SO is present. As is

[Wien] DOS with spin-orbit

Dear users, I wish to ask a question concerning the density of states when SO is present. As is known, SO no longer makes spin a good quantum number yet WIEN2k allows the spin-up and spin-dn DOS to be computed when SO is present. In such a case how does one interpret spin-up

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