[Wien] Error in case.in0 (H-mode)

The only modification to case.in0 should be in the first line setting 18 instead of 13. The rest of the instructuions is for case.ineece, where you should specify HYBR and 0.2. Please note: we found some possible bugs in the Hybrid code (mainly for cubic-symmetry or when the number of LMs

[Wien] atoms lose and dstart failed in a large unit cell

a) I suggest you learn to master WIEN2k on smaller problems first. b) Using WIEN2k_7.3 for such big systems is like competing in a Formula-1 race with an old VW-beetle. Most likely for 223 atoms the old version i) will not (or very slowly) converge the scf-cycle ii) does not have iterative

[Wien] why some k-points are not treated by irrep?

/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha

[Wien] about a library error of analyse_phonon_lapw in WIEN2k_07

/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha

[Wien] Ionic versus covalent systems

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] 2 ways to calculate bindning energy

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] cnorm for Laplacian calculation

or is there some other normalization/unit conversion I would have to do? Thanks in advance for any help! Georg Eickerling -- P.Blaha -- Peter BLAHA, Inst.f. Materials

[Wien] cnorm for Laplacian calculation

other normalization/unit conversion I would have to do? Thanks in advance for any help! Georg Eickerling -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna

[Wien] more about tisi2

. The structure is 70 Fddd (a=8.27, b = 4.80, c=8.55) Ti at 1/8, 1/8, 1/8 and Si at 0.4615, 1/8, 1/8. As I only receive the weekly digest, could any responses be sent directly to me as well. Thanks and best regards, Vicki -- - Peter Blaha Inst

[Wien] (no subject)

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801

[Wien] parameters in case.inso for RLO _updated question

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] runsp_c_lapw can do the paramagnetic calculation with LDA+U?

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna

[Wien] lo coefficients in case.output1

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] optimization

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha

[Wien] minor bug in x_lapw, wien2k_08.1

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671

[Wien] DOS with spin-orbit

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698

[Wien] integer elements in rotation operation

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials

[Wien] Re Re: integer elements in rotation operation

However, I probably think that you misunderstood you question. My questions can be expressed as foloowings: 1) whether the basis vectors of the coordinate system on which the rotation operation act are unit cell or primary cell basis, which may be not orthogonal to each other. As

[Wien] Can NMATMAX ba a universal number for MPI-version?

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] SYM program

This is a very old comment and no longer valid. As far as I know G.Vielsack is not in science anymore for 15 years or so and I do not have this program either. My suggestion is to use the standard setup for scf, and then use the QTL-program to calculate partial charges in a coordinate system of

[Wien] WIEN2k_08.2

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] error in lapw1 at cycle4

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698

[Wien] lstart stops with NSTOP= 362 FOR THE ORBITAL 2S

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] 2nd question about: One further modification for lattices that have inversion symmetry???

)* c_fictitiousPW Is this true? I'm anxiously looking forward your reply and guidelines. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1

[Wien] SYM program

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] question

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna

[Wien] Segmentation fault in LAPW1

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA

[Wien] case.vector and case.output1 in k-parallel

No. But for what purpose would you need that ? All programs which use vectors or output1 files have a -p option too and can handle the splitted files. nluo at uiuc.edu schrieb: Dear all, I noticed that files case.vector and case.output1 are not generated in x lapw1 -p, at least for

[Wien] A question about unit of electric field in in0

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] possible orb bug?

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU

[Wien] PhD position in Nantes

Weak Interactions in Carbon Nanosystems Proposition de th?se, Institut des Mat?riaux (PMN) Nantes, France Dr Christopher Ewels et Prof. Serge Lefrant Financement : BDI / MENRT PhD Summary / Sommaire -- The project is primarily a theoretical study of weak interactions in

[Wien] TPSS-H-Fock-alpha

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] Difference with case.in0_std and case.in0_st?

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671

[Wien] Ls - HS

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] 3D Frourier transform of the step functions

regards, Fatemeh -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] Segmentation faults in lapw1

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] Fe slab

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1

[Wien] DOS for -eece or -orb

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] About executable version

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at

[Wien] About executable version

is in case.outputq, but the output isn't affected by QSPLIT changing in case.inq. Running x qtl -so gives a message: while: Expression Syntax. Please, give me a cue where I am wrong. Thanks in advance, Oleg - Original Message - From: Peter Blaha pblaha

[Wien] lapw1 error

*/Peter Blaha pblaha at theochem.tuwien.ac.at/* wrote: Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run x

[Wien] about compile and the example of TiC

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA

[Wien] read statement cannot be completed

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] lapw1 error

jaiker */Peter Blaha pblaha at theochem.tuwien.ac.at/* wrote: Looks as if you are using some old WIEN2k version with some problem in force-convergence dedection.(atest: Subscript out of range.) Anyway, this has nothing to do with lapw1 and a possible error there. What

[Wien] read statement cannot be completed

work with the highest possible value. But I am still interested in the reason for the crash. Kind regards, Christian Ludwig Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha

[Wien] New qtl testing

As I said before: The messagewhile: Expression Syntax. has nothing to do with the fortran program qtl, but comes from the x_lapw script. In the qtl: section of this script there are lines like: set natom=`head -2 $file.inq | tail -1 | cut -c0-10` set iatom=1 while ($iatom = $natom) set

[Wien] New qtl testing

PPS: Eventually try to replace bin/csh with bin/tcsh in the first line of x_lapw (located in $WIENROOT) Oleg Artamonov schrieb: Dear Wien2k users, I have used Wien2k_08_executables and successfully executed SCF for TiC as an example. After that, I tested the new version of QTL with next

[Wien] How to get the radius to contain the valence electron charge

/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha

[Wien] papers + mpi-benchmark

-cpu speed and is most relevant for cases up to 50 atoms. a parallel benchmark for larger cases, which checks the mpi and scalapack performance of your parallel computer. Regards Peter Blaha

[Wien] Does it need to use -orb option in charactization for LSDA+EECE calculations?

I guess it means you ran: runsp -eece When calculating the bandstructures, you need to supply -orb for lapw1; i.e. x lapw1 -up/dn -orb -band to use case.vorb (generated in the scf cycle) Hamid Abbaszadeh Peivasti schrieb: Dear WIEN2k users; I uesd LDA by EECE for calculating a

[Wien] Quad Core Benchmark

That makes more sense. What about 4 jobs 1 thread ? PS: I just checked Intels web site. They have a Quad-core Xeon 5400 with 1.6 GHz frontsidebus. I'd expect this should be a nice processor! Laurence Marks schrieb: Correction: the x commands reports total CPU time, whereas what is relevant

[Wien] x_lapw

I'd expect that this is a problem with your Linux version. Specifically with the csh. Test if you have both, a csh and tcsh (which csh; which tcsh) replace in the first line of x_lapw the csh by tcsh and run again x nn zhang at fhi-berlin.mpg.de schrieb: Dear all, Recently, I

[Wien] x_lapw

[0x3ff800d4fc0] 3: lapw2_ [lapw2_tmp_.F: 589, 0x120077cb4] 4: main [for_main.c: 203, 0x12009cf9c] 5: __start [0x120008ed8] Abort (core dumped) It seems it is a specific problem in Compaq machine. And while if I apply the x lapw2 in old wien2k version, it work. Thanks, Zhang Peter Blaha

[Wien] lapw2 parallel crashed

/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha

[Wien] strange time using -it switch

Peter Blaha wrote: Are you using $SCRATCH ? Is this a shared memory machine, do you use ssh or rsh for parallelization ? execute vec2old_lapw $para on the commandline, eventually add the -x switch in the first line of the script. -- P.Blaha

[Wien] WIEN2k 08 lapw2 error

mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

[Wien] strange time using -it switch

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] lapw0 error in vol-opt of spin-polarised hematite

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials

[Wien] A problem in a parallel execution of WIEN2k_8.1

of the incorrect compilation? Thanks Takashi Peter Blaha wrote: We need much more info. Are you running k-point parallel, or mpi-parallel or both together ? List your .machines file . Did you set shared-memory machine during siteconfig ? Change the first line in lapw2para_lapw

[Wien] elastic constant

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] possible lapw1para bug?

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http

[Wien] spin polarization of valence states

Artamonov schrieb: Dear Peter Blaha, I would like to decompose the calculated density of valence states of W into j=3/2 and 1/2. I used the template from SRC_templates/case.cf_* and have got the file case.qtl. How is it possible to apply this file to spagetty and plot the results? Thanks

[Wien] XCrysDen via w2web

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] question about dielectric tensor

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] Subscript out of range warning

. This warning appears twice after succecfull LAPW0 end in each SCF cycle. Could you explain the meaning of this warning and what can be done to avoid it? Seems that nobody have posted such question before, the maillist search gave no results. -- - Peter

[Wien] wien2k, gotoblas and multi threads

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] I need theta(Gi-Gj) [the FFT of the step-function at the interstitial region] to calculate the overlap matrix which I mentioned in my previous email. M_mn interstitial(k1, k2)=u_m, k1|u_n, k2

variable in the source is equal to theta(Gi-Gj)? and where is it? 2-How is clarified the dependence of theta to (Gi-Gj) in the source of code? I'm anxiously looking forward your reply and guidelines. With my best regards, Fatemeh -- - Peter Blaha Inst

[Wien] Problems in Mixer

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] bandstructure calculation

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698

[Wien] Problem in the no. of U(Gx,Gy,Gz) G-vectors

for me. I'm sure I made a mistake in somewhere or maybe I didn't understand something correctly. Would you please guide me in this issue? Your help is appreciated like your previous favor. With my best regards, Fatemeh -- - Peter Blaha Inst. Materials

[Wien] wien2k, gotoblas and multi threads

line? -- Todd Pfaff pfaff at mcmaster.ca Research High-Performance Computing Support McMaster University, Hamilton, Ontario, Canada http://www.rhpcs.mcmaster.ca/~pfaff On Mon, 11 Aug 2008, Peter Blaha wrote: The program lapw1 spends a large fraction in BLAS-routines, thus it can

[Wien] c(G)_k,m in FFT-mesh

avoid using this mesh, Is it true to change the number of G-vectors (NKK) in lapw0.F manually? Your help is appreciated. With my best regards, Fatemeh -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel

[Wien] could not determine loc rot matrix

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] wien2k, gotoblas and multi threads

0.916s 2:46.57 152.1% 0+0k 0+33264io 0pf+0w -- Todd Pfaff pfaff at mcmaster.ca Research High-Performance Computing Support McMaster University, Hamilton, Ontario, Canada http://www.rhpcs.mcmaster.ca/~pfaff On Tue, 12 Aug 2008, Peter Blaha wrote: Looking on these numbers tells me

[Wien] wien2k, gotoblas and multi threads

are executed simultaneously, each of them will be SLOWER. Nevertheless, it will take only 163 seconds to finish all 4 k-points, thus k-point parallel is 85 sec faster than sequential (but multitheading) mode. Regards -- - Peter Blaha Inst. Materials Chemistry

[Wien] Move origin of supercell

-- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] the results about electron density difference

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria

[Wien] extracting all of the c(G)_n,k coefficients

coefficients and 2-want to find the correspondence between them and the k-points n( band index) what should I do? You guidelines is appreciated like your previous favor. With my best regards, Fatemeh -- - Peter Blaha Inst. Materials Chemistry, TU

[Wien] Symmetry for lapw1c in LDA+U

/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna

[Wien] Symmetry for lapw1c in LDA+U

? Thanks, David. On Aug 20 2008, Peter Blaha wrote: When adding SO AND orb; the latter is added in lapwso, which is complex anyway. Still you have the symmetry which is compatible with a) your crystal symmetry, and b) with the SO interaction (direction of magnetization). There are cases

[Wien] charge density

/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] GMAX, FFT-dimension, c-star, c(G) coefficients

) to understand how you can influence the IFFT parameters. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -

[Wien] The Rashba-effect calculations

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] QTL Projection f-7/2

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at

[Wien] different eigenvalues at the same k point

. I am doing GGA+U calculations for pure ZnO, U(Znd)=7.5eV runsp_lapw -p -orb -cc 0.001 -ec 0.0001, Then I calculated the band structure 'x lapw1 -band -up -p' -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria

[Wien] memory configuration for k-point parallelization

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] About EELS calculate

* ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna

[Wien] afm-ghost band

Are you sure, the compound is a real antiferromagnet ? This means you have a 2 Fe (Cu) atoms, which are chemically equivalent and have the same crystallographic site. Only when magnetism is considered, the equivalent positions split into two different ones. In the runsp calculation these two

[Wien] no effect of an external electric field on the splitting in graphene

Most likely this is a symmetry problem. One cannot put the graphene sheet at an arbitrary z-position. Remember, adding an E-field means that we change the Coulomb-potential. In order to keep periodicity, we use a zig-zag potential and of course it does NOT make sense to put an atom at the

[Wien] memory configuration for k-point parallelization

much more requirement resources(e.g. RAM or any I/O bandwidth) than client nodes. Sorry, vague question. Tomo -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday, September 01

[Wien] Ghostbands for L=3

ATOM -4: X=0.5000 Y=0.5000 Z=0.31138000 MULT= 2 ISPLIT= 8 -4: X=0. Y=0.5000 Z=0.31138000 Fe1NPT= 781 R0=.1 RMT= 2.1 Z: 26. LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000

[Wien] d5/2 and d3/2 states of tungsten

The currently released version of qtl cannot do SO-splitting for non-spinpolarized setup. It will work in the next version which I plan to release in a couple of days. In the meantime you have to initialize your case in a spin-polarized setup, then do runsp_c_lapw -p -so andx qtl -up

[Wien] K resolved DOS?

___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

[Wien] Info please on largest matrix size people have run

largest matrix size: 75508 (on 64 cpus; i.e. 32 nodes, dual-cpu 3.6 GHz Xeons + Infiniband; i.e. a rather old (more than 3 years) machine. ifort 9.0, clustermkl8.0, mvapich-0.9.8 PS: Our sysadmin installed recently ifort10.1, mkl10.0, mvapich-1.0, but so far we cannot use mpi across nodes

[Wien] MORE 2008

* M O R E 2 0 0 8 Meeting on Optical Response in Extended Systems November 19-21,2008 Vienna/Austria Scope: MORE of LESS. MORE 2008 follows the spirit of the highly successful Low Energy Spectrometry Symposium (LESS) that

[Wien] Calculating XPS spectra in Wien2k

In addition to Xaviers comments: Yes, if you have eg. 2 oxygen atoms in your structure, the differences in the core energies should reflect pretty well the experimentally measurable core-level shifts. If you want to calculate the core energies better you can use a) Slater's transition state b)

[Wien] The Rashba-effect calculations

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem

[Wien] please help

(lattice expansion and phonons) may play a role too. susanta mohanta schrieb: Dear Prof Peter Blaha, I have calculated spin polarised calculation in Gd(2*2*2)for Cd impurity and the results,hyperfine field, magnetic moment,electric field gradient reasonably matches with available literature.actually

[Wien] d5/2 and d3/2 states of tungsten

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] problems with ssh/csh (or so) on a cluster

. Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 17. September 2008 08:05 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problems with ssh/csh (or so

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