Re: [Wien] unphysical growth of mag. moment with supercell size

.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- == Dr. Robert Laskowski Senior Scientist, Materials Science & Engineering Department Institu

Re: [Wien] g factors and NMR shift estimates in semiconductors with spin-orbit couplings

/faculty.physics.tamu.edu/ross > --- > > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > h

Re: [Wien] NMR calculation

execution of nmr as can be done for lapw1 and lapw2 with their respective testpara*_lapw scripts? The second question is: is it possible to restart this NMR calculation? Thank you very much! Ary Ferreira -- == Dr. Robert Laskowski Senior

Re: [Wien] structeditor

good reasons to do this in exceptional cases. -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off

Re: [Wien] the current integration for NMR calculation failed

-- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536

Re: [Wien] NMR calculation showing error in corewfup

me what I am doing wrong and what needed to be fixed. Thanks in advance. Sincerely Shruba Gangopadhyay Postdoctoral Researcher, Department of Physics, University of California, Davis, CA, 95616 USA -- == Dr. Robert Laskowski Senior

Re: [Wien] GaP NMR chemical shift question

1:29 GMT-05:00 Robert Laskowski rol...@ihpc.a-star.edu.sg: Hi, the metal option works only with TEMP Fermi method in in2. Maybe you have TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong shielding. regards Robert On 18 April 2014 AM 11:07:27 Jing-Han

Re: [Wien] GaP NMR chemical shift question

we want to understand how metal option works and the proper usage/parameters. Any suggestion and comment are appreciated. -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance

Re: [Wien] FM + SOC + spin quantization axis

-- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536

Re: [Wien] FM + SOC + spin quantization axis

/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1

Re: [Wien] structeditor

-- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536

Re: [Wien] error message occurred in excuting current integration

SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way

Re: [Wien] Graphite NMR chemical shifts

-03-19 19:47 GMT-05:00 Robert Laskowski rol...@ihpc.a-star.edu.sg: Hi, No it does not include Knight shift. Those you can calculate via SCF with external magnetic field. regards Robert On 19 March 2014 PM 12:01:00 Joseph H. Ross Jr. wrote: I have a followup question

Re: [Wien] Graphite NMR chemical shifts

, at 9:07 AM, Robert Laskowski wrote: Hi, if you have metalic case use x_nmr -metal, and TEMP fermi method in in2 (for TETRA Fermi level is incorrect in weight files), You may play with -kbT obtion for x_nmr (temperature smearing). This may help, however, metals are difficult

Re: [Wien] Graphite NMR chemical shifts

@zeus.theochem.tuwien.ac.at/index.html -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65

Re: [Wien] may I run two x_nmr_lapw jobs for two different crystals at the same time?

SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis

Re: [Wien] Problem with structeditor for slabs

('bulk.struct')); surf = makesurface(bulk,[1 1 0],2,(bulk.a(3)/2*sin(pi/4))*10+0.01,37.8); savestruct(makeprimitive(surf),['bug.struct'],0); -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High

Re: [Wien] results of NMR calculations

, Université de Montpellier II Place Eugène Bataillon 34095 Montpellier cedex 5 tel: 33 (0)4 67 14 33 67 Fax: 33 (0)4 67 14 42 90 email: gilles.si...@univ-montp2.frmailto:gilles.si...@univ-montp2.fr -- == Dr. Robert Laskowski Senior

Re: [Wien] NMR calculations failed

@zeus.theochem.tuwien.ac.at/index.html -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax

Re: [Wien] NMR calculations failed

://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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

@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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science

Re: [Wien] two questions about NMR calculations

word, I am a begainner for such a NMR study, I am desperate for your helps, I hope you don't mind giving me further helps when you are available. Thank you again! Bing On Sun, 10/27/13, Robert Laskowski rol...@ihpc.a-star.edu.sg

Re: [Wien] two questions about NMR calculations

at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis

[Wien] Is the Non-collinear magnetic (NCM) version of WIEN2k limited to a maximum number of atoms?

Hi, due to i2 formats used in several files wienncm supports only up to 99 inequivalent atoms. regards Robert Laskowski On Wednesday, October 03, 2012 14:16:19 Jerry Bettis wrote: Hi, I successfully ran a NCM WIEN2k calculation of a unit cell containing 28 atoms. Now I wish to run

[Wien] Ghost Bands in Slab Calculation

-- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. ++43 1 58801 165303 Fax +43 1 58801 15698

[Wien] Non-Collinear Magnetism (NCM) and Wien2k

of logic is reasonable. In this case you may do it that way, or select the lowest common symmetry settings and use it for all calculations. regards Robert -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

[Wien] Problem in LDA+U calculation

0.00E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up. Waiting for more suggestions. Best, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Robert Laskowski [rolask

[Wien] Problem in LDA+U calculation

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 165303 Fax +43 1 58801 15698

[Wien] Problem in LDA+U calculation

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 -- Dr Robert Laskowski Vienna University of Technology, Institute

[Wien] WIENNCM + spin-orbit

-- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 165303 Fax +43 1 58801 15698

[Wien] tran. prob.

The momentum matrix elements are produced by optic program. Depending on the version of wien2k it could be case.mommat or case.mommat2, the symmetrized version of it is in case.symmat regards Robert Laskowski On Tuesday 28 June 2011 07:33:58 Ramkumar Thapa wrote: Hi Wien2k users, Along

[Wien] graphene

to have no gap because graphene is a zero gap. I know that I gave 1000 points for the k-points. If I have to copy and send a special file let me know. thank you. From: Robert Laskowski rolask at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users

[Wien] graphene

What is your k-sampling. Does it contain the k-point at which you expect the gap? regards Robert Laskowski On Monday 27 June 2011 07:19:53 Zahra Talebi wrote: hi every body, I am running wien version 2009 on a machine of type yyy with operating system linux redhat, fortran compiler ifort

[Wien] pondering wien2kMPI performance

, Kevin Jorissen University of Washington ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry

[Wien] Problem installing MPICH2

-2011.3.174/bin/ifortvars.sh Intel64 export FC=ifort but the same error appears What am I doing wrong? Can you help? Best regards, Jos? A. Camargo Mart?nez -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna

[Wien] dipole transition matrix element

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698

[Wien] How to calculate the magnetization in momentum space

/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698

[Wien] How to calculate the magnetization in momentum space

. Thanks, Saeed On Jan 16, 2011, at 7:16 PM, Robert Laskowski wrote: Hi, after converging scf, put only one kpoint in the klist file, the one you want to look at. Then run lapw1, and lapw2 filtering eigenvalues using emin and ALL switches, output2 or scf2 contain spin magnetization (grep

[Wien] Problem with DOS for Fe-Pd system

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698

[Wien] Problem with DOS for Fe-Pd system

to run the scf cycle, just run kgen, lapw1 and lapw2 -qtl. regards Robert ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University

[Wien] Slab calculations

I ran the SFC cylcle with 100 k points and without inversion symmetry. It takes nearly 3 hours per one cylcle without spin-orbit. After that I would like to include spin-orbit and run the SFC cyle again. Thanks for every hint on this topic. With best regards, Bartosz -- Dr Robert

[Wien] spin orbit coupling

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15675 Fax +43 1 58801 15698

[Wien] some comments on parallel execution of wien2k

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel

[Wien] questions on WIENNCM example

need to change .inncm in each case? is this right? Best regards, Longhua Li 2009-12-23 -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15675 Fax +43 1 58801 15698

[Wien] k-Point Parallel

+46 8 5537 8171, home page http://www.theophys.kth.se/~jru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute

[Wien] MPI problem for LAPW2

lapw2_vector_split:1 -- Duy Le PhD Student Department of Physics University of Central Florida. -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15686 Fax

[Wien] MAE

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -- Dr Robert Laskowski Vienna University of Technology

[Wien] How to calculate the electrostatic potential ?

you in advance! MengQiu Cai _ ??? http://www.microsoft.com/china/windows/windowslive/products/photos-share.aspx?tab=1 -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry

[Wien] How to calculate the electrostatic potential ?

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ ?Windows Live ??Messenger? http://www.windowslive.cn -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060

[Wien] How to calculate the electrostatic potential ?

_ ?? http://www.microsoft.com/china/windows/windowslive/products/photos-share.aspx?tab=1 -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry

[Wien] Error while running +/- 0.5e calculation

-- Thank you in advance! -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15686 Fax +43 1 58801 15698

[Wien] Spin-polarized and spin-orbit

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 -- Dr Robert

[Wien] Spin-polarized and spin-orbit

should I use to get such band structure ? Lukasz Robert Laskowski wrote: hi, it is rather ordinary calculation. Because of magnetism you have to go through initso, which will be called at the end of init_lapw regards Robert On Thursday 12 June 2008 11:34:12 Lukasz

[Wien] Large memory consumption of MPI k-point parallel version

you should have setenv USE_REMOTE 1 regards On Monday 14 April 2008, Oleg Rubel wrote: On Mon, 14 Apr 2008, Robert Laskowski wrote: what is in your $WIENROOT/parallel_options file ? Here it is: marc-hn:~ cat $WIENROOT/parallel_options setenv USE_REMOTE 0 setenv WIEN_GRANULARITY 1

[Wien] lapw_mpi compiler

___ What's wrong with me? any suggestions are welcome! c-w zhang -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15686 Fax +43 1 58801

[Wien] in which direction do the spins point?

Foyevtsova -- ??.? - ? ? ? ?? ??: http://mail.ya.ru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University

[Wien] Large memory consumption of MPI k-point parallel version

On Tue, 8 Apr 2008, Robert Laskowski wrote: could you: grep allocate *.output1_1* or send struct and in1. regards Robert It should tell you what was allocated -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC