Re: [Wien] Si under strain

Then https://www.webelements.com/silicon/crystal_structure.html is wrong ! Before you start calculations you should know the crystal structure very well and you should know about symmetry and space groups. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the prob

Re: [Wien] Si under strain

changed. If is make it primitive, it will be ok or not? On Thu, Sep 10, 2015 at 4:24 PM, Fecher, Gerhard mailto:fec...@uni-mainz.de>> wrote: Then https://www.webelements.com/silicon/crystal_structure.html is wrong ! Before you start calculations you should know the crystal structure very

Re: [Wien] Si under strain

Gavin you are right, I still use it as an example on how to make Si a metal. Seems nowadys symmetry is not teached anymore :-(( Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what th

Re: [Wien] Serial installation of WIENNCM package: we need guru!

I am not guru, not even Känguru I just tested the compilation of dstart in the NCM Version of Wien2k, 1) it has no problem (it was freshly unzipped from the tar.gz, only the Makefile was changed to my compilersettings) 2) and cputim.c is correctly compiled to cputim.o. I used ifort 11.1.080

Re: [Wien] Serial installation of WIENNCM package: we need guru!

seems to make troubles starting from Version 13 of ifort, either 1) remove module.o from OBJS1 = .., in case you ever like to use make -check or 2) remove it from PREOBJS 1) works at least with ifort 11 correctly and the warning message "make: Zirkuläre Datei module.o <- module.o Abhä

Re: [Wien] Incomplete DOS

did you check that the file case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup are ok ? can you use them to plot the DOS ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what

Re: [Wien] Need your help please

The assumption that a apple is not a sphere Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut

Re: [Wien] Runtime error in WIENNCM

Dear Bramhachari, It seems this is an issue of the ifort 13 compiler, I don't have the problem with the 11 version that i used a long time ago, but only with 13 (actually I don't have other versions installed, unfortunately) I did not find fast where the problem is located, maybe you can use a ne

Re: [Wien] Serial installation of WIENncm

Dear Subhasis I have the same problem when using ifort 13.x.x but not with 11.x.x try a newer version of the compiler Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question

Re: [Wien] Problem in Gap value??(semiconductor not mettalic)

Boy you are boring, No one knows what you did in particular, so how can anyone answer ? and not everyone likes to work for you at Sunday Do what Laurence suggested: Why do you have in the first cycle of your attached file 496 electrons and later only 96 ? Did you check that ? Ciao Gerha

Re: [Wien] Problem in Gap value??(semiconductor not mettalic)

Does the structure have inversion symmetry or is it a complex calculation ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] Can we perform layered AFM calculations with Wien2k?

Please check P.J. Webster and K.R.A. Ziebeck in Landolt-Börnstein III/19C; Springer Verlag, (1988) 1.5.5.1.2 Heusler alloys: Magnetic order page 86 chapter 1.5.5.1.2.2 Antiferromagnetic order it describes the different possibilities of antiferromagnetic order in Heusler compounds (I guess this

Re: [Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation

I guess something is wrong with your structure there should be no afm setup of "full" Heusler compounds (starting from F m-3m with 4 atoms in the primitive cell) that ends up in space group 113 (this one may appear for so called "half" Heusler compounds starting from space group F -43m with 3 at

Re: [Wien] Compilation error

ld: cannot find -lmkl_scalapack_lp64 means that the linker cannot find a library, please check your setup of the frortran compiler and mkl and check your envronment variables: LD_LIBRARY_PATH with siteconfig_lapw check the settings for: LDFLAGS, R_LIBS, and RP_LIBS the path should be everywhere t

Re: [Wien] not reproducing MM in Cr

for AFM you should have 2 different MMI with opposite sign and the total moment has to vanish. e.g.: --- MMT --- :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.1 --- atom dependend parameter MMI --- :MMI001: MAGNETIC MOMENT IN SPHERE 1=1.39907 ... :MMI002: MAGNETIC

Re: [Wien] Regarding bandstructure

use XCrysden to create your own path in k-space for the bandstructure plot go to the Bilbao crystallographic server to see the Brillouin zone for your space group follow the steps suggested by W2WEB Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, t

Re: [Wien] case.intrans file

Maybe it is just the number of electrons in the occupied bands that are analysed, there may be some more "valence" bands below the energy window you can check it from the DOS by integrating it only from the bottom of the energy window up to the Fermi energy Ciao Gerhard DEEP THOUGHT in D. Adam

Re: [Wien] elastic-under-pressure-guide

Please be sure to read AND understand Hauss{\"u}hl, S. (2007) Physical Properties of Crystals Wiley Nye, J. F. (1985) Physical Properties of Crystals Oxford University press and then have a look at G V Sinko, N A Smirnov J. Phys.: Condens. Matter 14 (2002) 6989 S QWang, H Q Ye, S Yip J. Phys.: C

Re: [Wien] Band labeling

select 1 k-point (Gamma point) and use irrep see the manual for the correct switches Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ===

Re: [Wien] Band labeling

I guess that for the "topological" characterisation you need the irreducible representation of the bands and not just their number e.g.: Gamma 6 (G6) means you have a e1/2 band, etc. see below In the output of irrep you will find something like: The point group is Td 24 symmetry

Re: [Wien] Band labeling

This is a type of textbook question, that means the complete answer takes more than one textbook it will depend on how much you know about electronic structure, symmetry and group theory, as well as topology. In the forum one can answer how to do things or comment on small questions, however, w

Re: [Wien] question

the answer is 42, see reference given below Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut

Re: [Wien] question

I guess you like to calculate the Seebeck coefficient of some materials based the electronic structure calculated by Wien2k , therefore, please check the program Boltztrap. Xou will find it on the "Unsupported software goodies " page: http://www.wien2k.at/reg_user/unsupported/ Next time, please

Re: [Wien] Type II AFM MnO

Why is AFM type II of an fcc system geometrically frustrated ? I guess you have something else in mind, because the type II AFM is clearly defined, isn't it. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you hav

Re: [Wien] Heusler alloy in presence of external magnetic field

userguide page 113 ?? 0.1. Bext in T ?? dot after 1 ?? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." =

Re: [Wien] Heusler alloy in presence of external magnetic field

Nota bene: an vacuum induction field of approximately 0.23 T will give about 10^-6 Ry/mu_B (1 microRydberg per Bohr magneton) My guess is, at 0.1 T nothing in the calculation will change at all and from experience I can tell that this is true. I am not even sure whether this is enough to force

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

I tried it once for Pt and it worked most probably there is an error in one of the input files inorb, indm, inso, or wherever else (maybe "c" versions of the input files are needed, or the m-directions are not consistent). I don't remember any conflict between initso and inorb. Ciao Gerhard

Re: [Wien] large deviation of atomic volume in BiNi compound

It seems the hexagonal structure is from a 1962 publication (some journal where I do not have acceess) there is a much more recent determination from 1999 (ZAAC 625 page 2050) by Ruck that tells it is a much more complicated structure in space group F 1 2/m 1 (no. 12) the XRD pattern for both str

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

> --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 09.11.2015 08:51, schrieb Fecher, Gerhard: >> >> I tried it once for Pt and it worked >&g

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

atibilities between SO and external field at the time. >> >> Keep fingers crossed that it checks out with an input file error >> >> Martin >> >> >> --- >> Dr. Martin Pieper >> Karl-Franzens University >> Institute of Physics >> Uni

Re: [Wien] Promoting Ge 3s shell to valence

It is not clear why you like to deal with core electrons (3s, 3p) as valence states ? by the way, isn't it [Ar] 4s2 4p2 and you suggest something like [Ne] 3s2 3p6 3d10 4s2 4p2 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest wit

Re: [Wien] selecting k-path from command line

why don't you just copy the xcrysden.klist to your actual case after you produced it once (in similar way you may replace the existing predefined cases) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have ne

Re: [Wien] orbital pot (DFT+U)

7 meV or do you mean 7 mRy ? Everything stays speculation without knowing to the d electrons of what kind of atoms you apply the U you should tell what you try to do or is it that secret Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite h

Re: [Wien] spin-polarize BoltzTraP

We changed the Fortran code to handle both spin channels at once, to have the output for our needs, and to handle the chemical potential correctly, it needs to change with temperature the same way for both spin channels, otherwise the compound would charge itself at T>0 (it might be that the beh

Re: [Wien] (no subject)

The lines connecting the atoms are to visualize the structure, they don't have much to do with real bonds change the bond parameters in XCrysden for your needs ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that yo

Re: [Wien] Fwd: Strain

you applied a tetragonal distortion along x but how did you manage that you still have 48 symmetry operations ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] Fwd: Strain

optimized structure and increased a by a0*1.001 and decreased b & c by keeping lattice type F. Then run init_lapw -b. On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard mailto:fec...@uni-mainz.de>> wrote: you applied a tetragonal distortion along x but how did you manage that you st

Re: [Wien] Correct band gap value

Did you check how the Brillouin zone looks like in the tetragonal case after you applied the strain ? Is your k-path that you used for the xmgrace plot the one that you like to have to find the correct gap ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the p

Re: [Wien] Stress values

Please read and understand the literature on elastic constants and their calculation by ab-initio calculations afterwards you may try the programs found in the "Unsupported software goodies" section of Wien2k, or the ones that come with Wien2k Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhiker

Re: [Wien] Correct band gap value

g list for WIEN2k users Betreff: Re: [Wien] Correct band gap value It looks same (in shape). I selected lattice type F and applied strain. Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept the volume constant for every value of strain. On Thu, Dec 10, 2015 at 11:29

[Wien] Forces and SO

Dear Peter, I am curious -- not only just because of the previous discussion -- whether there are any plans to implement forces with SO More interesting, the problem might also come up if calculating phonons for high Z materials, or indeed, in their structural optimizatiuon if free parameters e

Re: [Wien] BerryPi

Did you change only the position ? That might be the cause of your troubles. you also need to have the correct symmetry (space group) for the new structure ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you ha

Re: [Wien] basic-question-about-PORT-mini

The series of subroutines is easy, The main program is obviously mini this calls haupt How much do you know about Fortran ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what t

Re: [Wien] Regarding mBJ plus U

May be it is off-topic, but what is the physics behind mBJ+U ? or is that just a question on why a feature of Wien2k does not work as expected ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actua

Re: [Wien] Minor loss of spin in mBJ -so -eece calculation

do you have a band gap in one spin direction (halfmetallic ferromagnet ?) In that case i sometimes observe the same already with GGA I guess it appears because of the mixing of the spin up and spin down wavefunctions when using SO, the states may not longer have a pure up/dn spin character. The

Re: [Wien] Seebeck coefficient_Boltztrap

why do you expect that the Seebeck is symmetric arround zero chemical potential (whatever you assume to be the Zero) is your density of states symmetric with respect to the middle of the band gap ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to b

Re: [Wien] Seebeck coefficient_Boltztrap

Hallo Hannan, there seems to be a big confusion about the terms Fermi energy and chemical potential (unfortunately sometimes this happens already in text books) What quantity do you call "Fermi energy", "chemical potential", or most undefined "Femi level" ? Fermi energy is by definition the ene

Re: [Wien] need some information

Did you read a good textbook on the subject ? For example Electronic Structure: Basic Theory and Practical Methods by Richard M. Martin, published by Cambridge University Press, 2004 see also http://electronicstructure.org/ Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:

Re: [Wien] Spin-polarization VS no spin-polarization in GaN

Your question " am I right to assume that for this material I don’t need to consider spin-polarization?" causes several questions: Why do you expect at all that you might need a spinpolarized calculation for GaN ? What do you expect from a spinpolarized calculation for a material that has

Re: [Wien] Surface dipole of a metal

Maybe you find something useful in: Springer Tracts in Modern Physics Vol. 85 Solid Surface Physics (1979) J. HöIzl F.K.Schulte "Work Function of Metals" It should be available online as pdf Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be qui

Re: [Wien] SOC value \zeta

I don't understand the question, what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or the orbital moment (m_l) for each atom ? The r dependence tells you already that there is no single value for 'zeta = zeta(r)' SO is calculated directly from dV/dr which is not printed s

Re: [Wien] SOC value \zeta

erman Dr. German D Samolyuk Materials Theory Group Materials Science & Technology Division Oak Ridge National Laboratory Post Office Box 2008 Oak Ridge, TN 37831-6138 (865) 241-5394 (865) 241-3650 (FAX) ________ From: Wien on behalf of Fecher, Gerhard Sent: Thursday, Aug

[Wien] Question about units of density in density plots

Dear Peter, I have a question about the units of the density when preparing 3d density plots with prepare_xsf_lapw or 3ddens. For tests, I summed up the densities on a 201^3 mesh taken from the produced xsf files and received very different results. (see below). Indeed, I did not expect absolutely

Re: [Wien] Question about units of density in density plots

e standard e/bohr^3. this explains also the factor you noticed of 6.7 ~= 1. / .529177^3 PS: prepare_xsf is "obsolete". 3Ddens is orders of magnitude faster ... PPs: I'll take over your suggestion of deleting empty files with clean_lapw Best regards Peter Am 29.08.2023 um 08:5

[Wien] save_lapw problem with W2WEB

Dear Peter, I have an issue with save_lapw (Wien2k 23.2) when calling it from w2web after a parallel calculation. using -d savedir (by checking the box: Save calculation in a directory as specified) results in save_lapw -d -eels savedir this does not happen for a non-parallel calculation. It

Re: [Wien] save_lapw problem with W2WEB

lculation, there is no case.output1, but only a output1_1. So at least this file needs to be kept. I also will remove all empty files. I'll send the new version to your private email for further testing before release. Best regards Peter Am 05.09.2023 um 12:06 schrieb Fecher, Gerhard: &

Re: [Wien] WIENncm installation error

I get no error I just calculated the band structure of Fe bcc using the non-collinear WIEN2kNCM code without any problems ! copy or make a case.klist_band file run lapw1 -band(note: ncm has only lapw1c) make a case.insp input file run spaghetti Note1: It

Re: [Wien] lapw1.def failed

Not to forget: where is the structure coming from ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher I

Re: [Wien] Atomic muffin tin potential output

Dear Lukasz you didn't tell which scattering program, is it similar to the one of Francesc Salvat and Ricardo Mayol (Computer Physics Communications 74 (1993) 358) ? There is a subroutine (VCALC) in Salvats code that "creates" muffin tin potentials from the atomic potential. If you like to use p

[Wien] strange(?) LOPW - Error

Hallo Peter, I observed some unexpected (maybe strange) behaviour of lapw1 (Wien2k Version 23.2 compiled with OneAPI 23.1) I wanted to test if there is a ferro- or antiferromagnetic coupling in MnGa4 1) I started with the regular structure (just spin polarized) I m-3m 1 Mn atom 4 Ga atoms (MnGa

Re: [Wien] strange(?) LOPW - Error

move this additional check, it runs through and the eigenvalues look reasonable (and for k-vectors which run through, the eigenvalues are identical (although the K attachments are different). You may want to test this version. Regards Peter Am 28.01.2024 um 12:20 sch

Re: [Wien] Basic Question on ELNES.

n=3 l=2 is not the M_2,3 absorption edge, please check a textbook on the notation of the X-ray absorption edges (3d states of Fe are in the valence band anyway !) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that yo

Re: [Wien] Wannier

did you see the occupancies, then you should know whether the orbital with or without star (*) belongs to the spin-orbit split j=l+1/2 and j=l-1/2 orbitals p_1/2 p_3/2 d_3/2 d_5/2 f but it is also clear from the energies, isn't it. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide t

Re: [Wien] Warning during x symmetry

where is your structure from ? if you have a cif file, transform the structure to P1 maybe on the Bilbao crytallographic server (take care on the relevant digits) and let the Wien2k initialisation do the job for you check the structure in the structure editor after you accepted the one found by

Re: [Wien] Mixer error "NEC01 charge leakage too large"

For the first part of your question "touch": touch is a Linux command and not one of Wien2k ==> at the command line > touch --helpor > info touch for the second part ".lcore": .lcore is a (hidden , notice the dot in front) file used by Wien2k if present ==> search the manual for .lcor

Re: [Wien] Charge leakage too large

Like usual: Check you’re structure,are the lattice parameters ok and the positions given in the correct coordinates ? Change the RMTs, where are they coming from ? Decrease energy to separate core and valence, which value did you use ? are the Zn 3p in the core ? Search

Re: [Wien] Charge leakage too large

next is dstart > dstart -c -p > & .mist (16:33:05) running dstart in single mode C T F DSTART ENDS 0.646u 0.008s 0:00.17 376.4% 0+0k 0+1296io 0pf+0w -> new ZnO.in0 generated init_lapw finished ok On Mon, 10 Jun 2024 at 15:50, Fecher, Gerhard wrote: > > Like usual: &g

Re: [Wien] Charge leakage too large

LAPW1 END > > LAPW2 END > > CORE END > > ERROR: NEC01 charge leakage too large > > > > Is there something else that I should be doing in the setup? > > > > On Mon, 10 Jun 2024 at 15:50, Fecher, Gerhard wrote: > >> > >> Like usual: &

Re: [Wien] Charge leakage too large

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Chithra M Mathew [chithr...@nirmalagiricollege.ac.in] Gesendet: Freitag, 14. Juni 2024 06:32 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Charge leakage too large @Fecher, Gerhard On Tue, 11 Jun 2024 at 20:13, Fecher, Gerhard wrote: > >

Re: [Wien] Charge leakage too large

1 1 in cycle 8ETEST: .00069865 CTEST: .0065417 STRTEST: 0 STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP DSTART ENDS STOP MIXER END ec cc fc and str_conv 1 1 1 1 >   stop On 6/13/2024 10:32 PM, Chithra M Mathew wrote: > @Fecher, Gerhard > > On Tue, 11

Re: [Wien] Charge leakage too large

10:33 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Charge leakage too large Hi Fecher, Gerhard I tried both structeditor RMT suggestion structure and the reported values. But still LAPW0 END LAPW1 END LAPW2 END CORE END ERROR: NEC01 charge leakage too large On Fri, 14 Jun 2

Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.

Maybe no one answered so far as no one understands your questions ? From the energy in 1., I guess you like to investigate the M5,4 edges, that is you excite an electron from the 3d5/2 and/or 3d3/2 core levels into unoccupied states (just above the Fermie energy). You find the binding energies i

[Wien] RKmax in Wien2k NCM

Hallo Peter or anyone else who has an idea, I have a "problem" in the NCM Version, I need to reduce RKmax down to 4.0, otherwise I receive segmentation faults from lapw1. (probably during allocation or reallocation in modules.F, INIT_MATRICES) I needed to set NMATMAX = 128 000 that RKmax=4.0 work

Re: [Wien] GAP is not found in case.scf

Hi Burhan, what makes you sure that a gap exists ? You do not tell much details, must be very secret. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==

Re: [Wien] Query regarding elastic constants of SnSe2

Why runsp_lapw, isn't SnSe2 a semiconductor without magnetic order and a non-spinpolarized calculation is just fine ? According to Pearsons Crystal Database from 2022, SnSe2 should crystallize in P -3m1 (no. 164), in its crystal class -3m (also for 3m, 32) one has 6 independent elastic constan

Re: [Wien] Query regarding elastic constants of SnSe2

fit is 4. My query which output among those three should be considered? with regards, On Tue, 6 Aug 2024 at 13:37, Fecher, Gerhard mailto:fec...@uni-mainz.de>> wrote: Why runsp_lapw, isn't SnSe2 a semiconductor without magnetic order and a non-spinpolarized calculation is just fine ?

Re: [Wien] Query regarding elastic constants of SnSe2

You just did not read and understand my e-mail c66 = (c11-c12)/2 in hexagonal structures the required coefficent c14 for the C6 (CdI2) structure is not calculated by IRElast !! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with

Re: [Wien] Query regarding elastic constants of SnSe2

I strongly recomment to read and understand the original thesis of Rostam Golesorkhtabar (Leoben, April 2013) also published in CPC 184 (2013) 1861 from the group of Claudia Ambrosch–Draxl that explains for the ElastiC code in much detail about the parameters, symmetry, and the effect of the size

Re: [Wien] Query regarding elastic constants of SnSe2

Dear Morteza It is interesting that your paper J All Comp 735 (2018) 569-579 gives the correct answer for trigonal compounds namely 6 cij for the present case, but IRElast does not make use of it ! Your answer "Hexagonal compounds have five independent elastic constants (C66=(c11-c12)/2)" does n

Re: [Wien] Order of equivalent positions in case.struct

Hallo Lukasz, If you edit the structure (or create a new one) and use sgroup afterwards then it will resort the equivalent sites again when you accept the structure. If the space group was already ok, then you do not need to accept changes made by sgroup. I do not know whether there exists an IU

Re: [Wien] Upgrade to Wien2k18.2

you mention "I didn't find any compile.msg file from any of SRC_* folder.." seems you did not compile the programs. did you run all steps for the installation on "http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/"; correctly Did you run the siteconfig_lapw as described in the manual ? D

Re: [Wien] Qestion about DOS results

Dear Lyudmila, that's a strange remark, it means, if I change the structure and the type of atoms the result becomes different, but it means nothing if I don't know the structure and the elements I also wonder what " ferromagnetic and nonmagnetic elements" should be and why you have a ferromagn

[Wien] [SPAM?] AW: Qestion about DOS results

gen_lapw) Please show me if this is wrong Thank you Shayam On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" mailto:fec...@uni-mainz.de>> wrote: Dear Lyudmila, that's a strange remark, it means, if I change the structure and the type of atoms the result become

Re: [Wien] Qestion about DOS results

please read Y. Yun et al; Phys Rev B 83 , 075109 (2011) the authors found a ferromagnetic state for alpha U3O8 with moment at only one of the U atoms, however, they also remarked that experiments resultes always in a paramagnetic state. However this was for a particular structure of U3O8, and th

Re: [Wien] proper k-points for Nd

Dear Viktor, what magnetic order are you assuming at the start ? I remember that afm with Nd1 (0,0,0) up and Nd2 (1/3,2/3,1/4) dn was converging but there was always a small difference in the magnetic moments even with FSM Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:

Re: [Wien] Effect of spin-orbit coupling on half metal

Please read Ph. Mavropoulos, I. Galanakis, V. Popescu., P. H. Dederichs The influence of spin–orbit coupling on the band gap of Heusler alloys J. Phys.: Condens. Matter 16 (2004) S5759 or in more detail the book C. Felser, G.H. Fecher (Eds.); Spintronics; Springer Verlag (2013) Ciao Gerhard DEE

Re: [Wien] Metal or semimetal

I strongly disagree, a semi-metal (not to be confused with a half-metall) is a material that is insulating (semiconducting) in one direction and conducting in another one, a typical example is graphite. (this has nothing to do whether the bands are flat or not; and just to mention, the density of

Re: [Wien] Metal or semimetal

e high DOS? Not always, for example NaCl at the bottom of the conduction band, the band is flat and DOS is very low And I do not think I need a high density of k points On the other hand the f orbitals have flat bands and DO HAVE high DOS De: Wien en nombre de

Re: [Wien] Metal or semimetal

ty may be a concomitant feature, however, it is not necessary. Cheers, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Tue, 29 Jan 2019, Fecher, Gerhard wrote: > Thank you for the Link, but I don't understand your

Re: [Wien] Metal or semimetal

assume you use metalloids for these. Incidentally the IUPAC gold book does not define semimetal, semi-metal or metalloid. Elaine A. Moore From: Wien on behalf of Fecher, Gerhard Sent: 30 January 2019 09:17 To: A Mailing list for WIEN2k users Subject: Re: [Wien] Met

Re: [Wien] Effect of spin-orbit coupling on half metal

and structure is quite different than the DOS. Here I have attached both the figures. I would like to know whether it is possible to get this kind of difference in SOC calculations or not? On Tue, 29 Jan 2019 at 14:55, Fecher, Gerhard mailto:fec...@uni-mainz.de>> wrote: Please read Ph. Mav

Re: [Wien] Augmented Plane Wave

https://en.wiktionary.org/wiki/augmented ==> increased in number, amount or strength. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] Magnetic moments converging in a different direction to the one they are defined

It just means that the ferromagnetic state is not stable, the solutions for the ferrimagnetic state are identical, besides the signs of the magnetic moments (what doesn't matter). Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest wit

Re: [Wien] gfortran compilation and run problems for 19.1

Does == work ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical C

Re: [Wien] gfortran compilation and run problems for 19.1

t;) and .NEQV. ("not equivalent to"). So the above test would be properly written as: IF (LOGVAL1 .EQV. LOGVAL2) ..." On 6/25/2019 3:14 PM, Fecher, Gerhard wrote: Does == work ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: &quo

Re: [Wien] metal or semiconductor

Dear who ever you are, it seems you do not know what you are doing: you are talking in one e-mail about Nd (Neodymium) and in another one about Nb (Niobium), so what ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is th

Re: [Wien] How to flip only one atom’s spin in ferromagnetic supercell ?

Dear Min Lin, to flip the spin of a particular atom first use ==> 3.“label” an atom (put a 1 in the 3rd column next to the element name) to make this atom unique (needed eg. for core-holes) (maybe you need to create first a P1 cell to have individual access to all atoms in the cell, but this yo

[Wien] where is the Number of iterations (:ITE) stored

Dear Peter or someone else who has a solution, where can I find the number of iterations that is printed in the case.scf, for example :ITE983:983. ITERATION it seems this number is somewhere stored from previous scf cycles and then used when a calculation is retarted or continued (probably with

Re: [Wien] where is the Number of iterations (:ITE) stored

Am 20.09.2019 um 08:13 schrieb Fecher, Gerhard: > Dear Peter or someone else who has a solution, > where can I find the number of iterations that is printed in the case.scf, > for example > :ITE983:983. ITERATION > > it seems this number is somewhere stored from previous scf cycl

Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

Dear Bahmu, there are no changes in SRC_elast since 2013 (most are from 2002 !) that is, it should not matter which version one uses (supposed they are compiled correctly) ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC. shows that a problem in anaelast appears when trying to fit the data for te

<    1   2   3   4   5   >