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

2008-02-18 Thread Peter Blaha
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

2008-02-20 Thread Peter Blaha
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] atoms lose and dstart failed in a large unit cell

2008-02-21 Thread Peter Blaha
I have done a full structural relaxation for 1106 atoms (BN/Rh(111) nanomesh) on a 64-node Xeon cluster with infiniband. For such big calculations you have to optimize your calculational parameters. Using the default RMT=2.0 and RKMAX=7 will not allow you to do such things. One should

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

2008-02-21 Thread Peter Blaha
/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] Again Invalid null command

2008-02-24 Thread Peter Blaha
Very good analysis of the problem! Can you check two things: version of the awk command (awk --version) Is it enough to remove the 3 last newlines , i.e. just to have the awk command in one line ? Invalid null command. MIXER END I see that in my case it comes from the x script, the

[Wien] WIEN2k_08 - precompiled binaries - problem with lstart

2008-02-26 Thread Peter Blaha
linked, not stripped Yours Cormac On Wed, 2007-08-22 at 11:49 +0200, Peter Blaha wrote: Thanks for the notice. It should be ok now. Cormac McGuinness schrieb: There seems to be a problem with running both sgroup and reformat as supplied in the downloadable Wien2k_07_executables.tar.gz

[Wien] lapw1cpara script WIEN2k_08.1

2008-02-28 Thread Peter Blaha
] for .machine$p. What do you think? Thanks in advance for your help Aurelio Rodr?guez -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha

[Wien] about a library error of analyse_phonon_lapw in WIEN2k_07

2008-03-03 Thread Peter Blaha
/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

2008-03-18 Thread Peter 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] 2 ways to calculate bindning energy

2008-03-19 Thread Peter 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] Compilation of Wien2k on tcsh (bash) shell --- question about parallel version

2008-03-26 Thread Peter Blaha
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] cnorm for Laplacian calculation

2008-03-29 Thread Peter Blaha
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

2008-03-31 Thread Peter Blaha
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

2008-04-01 Thread Peter Blaha
. 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)

2008-04-01 Thread Peter Blaha
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

2008-04-01 Thread Peter 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] runsp_c_lapw can do the paramagnetic calculation with LDA+U?

2008-04-07 Thread Peter Blaha
___ 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] Large memory consumption of MPI k-point parallel version

2008-04-07 Thread Peter Blaha
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] lo coefficients in case.output1

2008-04-08 Thread Peter 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] optimization

2008-04-09 Thread Peter Blaha
://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] Bug in seclr4.F (probably dsyxev4.f or dstebz2.f) for MKL_NUM_THREADS1

2008-04-11 Thread Peter 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] PHD and postdoc in Vienna

2008-04-15 Thread Peter Blaha
, -- 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] minor bug in x_lapw, wien2k_08.1

2008-04-16 Thread Peter Blaha
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

2008-04-23 Thread Peter Blaha
://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

2008-04-24 Thread Peter Blaha
___ 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

2008-04-25 Thread Peter Blaha
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?

2008-04-25 Thread Peter 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] a problem about optic property with spin-orbital coupling

2008-04-27 Thread Peter Blaha
5. run_lapw -so -e lapw1 -s lcore Does not look right ! You start at lcore and end with lapw ?? In my calculation(no spin) of optic property i encountered a problem as follow: i can successfully do optic calculation without spin-orbital coupling, but when i take into account

[Wien] SYM program

2008-04-28 Thread Peter Blaha
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

2008-04-29 Thread Peter 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] writing new program for configuration of case.int (Prof Blaha)

2008-04-30 Thread Peter 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] error in lapw1 at cycle4

2008-05-08 Thread Peter Blaha
://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

2008-05-08 Thread Peter 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] 2nd question about: One further modification for lattices that have inversion symmetry???

2008-05-09 Thread Peter Blaha
)* 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

2008-05-13 Thread Peter 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] question

2008-05-13 Thread Peter Blaha
___ 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

2008-05-13 Thread Peter Blaha
___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA

[Wien] PhD position in Nantes

2008-05-17 Thread Peter Blaha
PhD position in the Institute of Materials Jean Rouxel: DFT Simulation of Photo-Induced Properties of Inorganic Materials A PhD position in Theoretical Condensed Matter Chemistry and Physics is open for application at the Institute of Materials Jean Rouxel of the University of Nantes

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

2008-05-21 Thread Peter Blaha
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] case.vector and case.output1 in k-parallel

2008-05-21 Thread Peter Blaha
, thanks for reply. Actually I need it to speed up xcrysden on Fermi surface. Cheers, Original message Date: Wed, 21 May 2008 07:21:44 +0200 From: Peter Blaha pblaha at theochem.tuwien.ac.at Subject: Re: [Wien] case.vector and case.output1 in k-parallel To: A Mailing list

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

2008-05-23 Thread Peter Blaha
-- 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?

2008-05-26 Thread Peter Blaha
___ 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] Warking in SCF cycles WARNING: EF not accurate, new emin, emax, NE-min, NE-max

2008-05-27 Thread Peter 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] What is the meaning of Total magnetic moment inside a unit cell

2008-06-02 Thread Peter 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] PostDoc at Rutgers/USA

2008-06-11 Thread Peter Blaha
The condensed matter research group at Rutgers is looking for postdoctoral research associates in Computational Condensed Matter Physics. We are looking for someone with a strong background in electronic structure theory, in particular experience with the state of the art codes like Wien2K and

[Wien] bandstructure calculation

2008-06-11 Thread Peter Blaha
30,file /home/ZnOC/ZnOC.irrepup. Any suggestions are wellcome. Thanks! C-W Zhang -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

[Wien] Running LDA+U for non-spinpolarized case

2008-06-11 Thread Peter Blaha
) or are there another options of doing it? Why has the option -orb been removed from run_lapw? -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671

[Wien] PhD position in Nantes

2008-06-12 Thread Peter Blaha
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

2008-06-17 Thread Peter 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] Res: problems with version of wien2k_08

2008-06-24 Thread Peter 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] Difference with case.in0_std and case.in0_st?

2008-06-25 Thread Peter Blaha
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

2008-06-27 Thread Peter Blaha
://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

2008-06-30 Thread Peter Blaha
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

2008-07-02 Thread Peter Blaha
://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

2008-07-04 Thread Peter Blaha
___ 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] xcrysden

2008-07-08 Thread Peter Blaha
The website for Xcrysden is reachable again ! http://www.xcrysden.org Peter Blaha

[Wien] a question about geometry optimization on Ca_cmca

2008-07-11 Thread Peter Blaha
at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Donnerstag, 10. Juli 2008 17:11 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] a question about geometry optimization on Ca_cmca PS: Please remember, x optimize uses by default a file

[Wien] Infinity cycle in LAPWSO

2008-07-13 Thread Peter Blaha
://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] Small bug in userconfig

2008-07-14 Thread Peter Blaha
Thank's. This was discussed and fixed in the mailing list a few days ago! David Holec schrieb: Dear Peter and all Wien2k users, I think there is a small big in the userconfig script. When you do a fresh installation and $OCTAVE_PATH is not set yet, then the script fails. I've tracked the

[Wien] Error in Nearest neighbor program when running TiC example

2008-07-15 Thread Peter Blaha
___ 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] DOS for -eece or -orb

2008-07-17 Thread Peter 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] analysis and optimize.job

2008-07-17 Thread Peter Blaha
-- 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

[Wien] About executable version

2008-07-17 Thread Peter Blaha
-- 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

2008-07-21 Thread Peter Blaha
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

2008-07-21 Thread Peter Blaha
*/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] Fwd: Error in Nearest neighbor program when running TiC example

2008-07-21 Thread Peter 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] about compile and the example of TiC

2008-07-21 Thread Peter Blaha
___ 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

2008-07-21 Thread Peter 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] lapw1 error

2008-07-22 Thread Peter Blaha
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] can wien2k do this?

2008-07-22 Thread Peter Blaha
No, WIEN2k cannot do such things. Wei Zhou schrieb: I want to calulcate the total energy using different orbits as Valence electron. such as sodium ,which is 1s2 2p6 3s1 3p 3d , can do do something like this ? first ,can I calculate the total energy through taking the 1s2

[Wien] read statement cannot be completed

2008-07-22 Thread Peter Blaha
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

2008-07-22 Thread Peter Blaha
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

2008-07-22 Thread Peter Blaha
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

2008-01-02 Thread Peter Blaha
/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

2008-01-05 Thread Peter Blaha
-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?

2008-01-06 Thread Peter Blaha
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

2008-01-06 Thread Peter Blaha
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

2008-01-10 Thread Peter Blaha
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

2008-01-10 Thread Peter Blaha
[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

2008-01-11 Thread Peter Blaha
/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

2008-01-18 Thread Peter Blaha
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

2008-01-23 Thread Peter Blaha
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

2008-01-24 Thread Peter 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] lapw0 error in vol-opt of spin-polarised hematite

2008-01-24 Thread Peter Blaha
___ 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

2008-01-24 Thread Peter Blaha
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

2008-01-24 Thread Peter 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] Problem with WIEN2k_07 on the HP-UX

2008-01-25 Thread Peter Blaha
-- 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] Problem with WIEN2k_07 on the HP-UX (solution)

2008-01-25 Thread Peter Blaha
}'` endif -- 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] lapwdm-orbital moment

2008-01-30 Thread Peter Blaha
-- 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 lapw1para bug?

2008-01-30 Thread Peter Blaha
-- 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

2008-01-30 Thread Peter Blaha
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

2008-01-31 Thread Peter 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] Problem after installation

2008-01-31 Thread Peter Blaha
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] question about dielectric tensor

2008-08-11 Thread Peter Blaha
://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

2008-08-11 Thread Peter Blaha
___ 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] Subscript out of range warning

2008-08-11 Thread Peter Blaha
. 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] Optical calculation on the case without spin-orbit -2

2008-08-11 Thread Peter Blaha
___ 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

[Wien] wien2k, gotoblas and multi threads

2008-08-11 Thread Peter Blaha
://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

2008-08-11 Thread Peter Blaha
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

2008-08-11 Thread Peter Blaha
://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 -

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