[Wien] energy in SCF NOT CONVERGED

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http

[Wien] gcc-gfortran compilation problem

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http

[Wien] error in calculating elastic constants

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] WIEN2k bug report (SRC_lapwso/atpar.f)

occur, if you manually select LAPW for the l=0 channel of the first atom, (but not for the p-channels), because of incompatibilities of lapwso and lapw2. In any case, I recommend the change indicated below and I'll update my source. Thanks Peter Blaha Am 29.01.2013 11:32, schrieb Kitahara Koichi

[Wien] Small clarification on x mini

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] MBJ- for spin-polarized case

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: +43-1-58801-165300 FAX

[Wien] Tiny error in CHARG2 ?

. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] Charge Transfer

do present it? Thank you S.M.Zareii ___ 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] error : ifft too small in xcpot3

/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] kmesh control in OPTIC

/ / ___ 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

[Wien] lapw2 error.

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1

[Wien] Fwd: Hey!

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 email: pblaha

[Wien] case.outputjoint format

http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1

[Wien] case.outputjoint format

/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha

[Wien] case.outputjoint format

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] Wien2TRIQS error

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

[Wien] hybrid functionals

http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43

[Wien] Inclusion f-states for La atom reg.

/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha

[Wien] Several (minor) bug fixes

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: +43-1-58801-165300

[Wien] About EECE SO

on the order in which the calculations are carried out. Thank you. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst

[Wien] Questions about Mini with LSDA+SO

___ 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] Questions about Mini with LSDA+SO

regards, Bo Wan Laboratory of Solid State Microstructure, Nanjing University China 2012/11/29 Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at No, You cannot use the forces and SO simultaneously. What you can do is to switch off SO

[Wien] question on how to rotate the axis in qtl propram

at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43

[Wien] The band structure of CuAlO2- SG 166

* * * ___ 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

[Wien] Reg: k-point parallel submission of script to the HPC

to teach you the meaning of each line. Am 09.03.2012 05:44, schrieb shwetha gummula: Dear Prof. Peter Blaha and Wien2k users, We are trying to submit k-point parallelization jobs to HPC through script file (qsub case.sh). It is showing job ID but it is not running (not showing any error

[Wien] error in spin-orbit coupling

/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha

[Wien] minor error in lapwso Wien2k_11.1

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] error in spin-orbit coupling

which in my opinion should be zero because all the atoms are selected with SO. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801

[Wien] Telnes3 compilation

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801

[Wien] TELNES3 with spin

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] help required

___ 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] WIENNCM + spin-orbit

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] 3D spin density

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 email: pblaha

[Wien] SPIN ORBIT COUPLING and Band structure picture

single band structure picture. My understanding may be wrong as I am new to SOC calculations. * You have to run x lapw1 -band up, xlapw1 -band dn, x lapwso -up ONLY ! (no lapwso -dn) -- - Peter Blaha Inst. Materials Chemistry, TU Vienna

[Wien] the orientation between EFG tensor and crystal frame directions

-- - 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] w2web single prog instgen_lapw

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW

[Wien] Run Wien2k on Mac OS X Lion

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 email: pblaha

[Wien] PhD positions at TU Vienna, Austria

and Devices * Theory and Modelling. For more information and applications see: http://solidfun.tuwien.ac.at/ -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

[Wien] lstart

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 email: pblaha at theochem.tuwien.ac.at -

[Wien] symmetry error: negative position in rstruc

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] symmetry error: negative position in rstruc

, Peter Blaha wrote: Put H instead of P into your case.struct Am 05.04.2012 03:32, schrieb Hong Jiang: Dear Prof. Blaha and wien2k users, Recently when I try to do a calculation using a structure generated by a home-made script, I found something very strange. The structure is a slab located

[Wien] symmetry error: negative position in rstruc

! It does apparently work with 'H', but then I am puzzled: I would think that 'H' implies that the lattice constants a=b, but in my case, a = 2*b. I wonder whether it is correctly initialized even init_lapw can finish without any errors. Hong On 04/05/2012 02:25 PM, Peter Blaha wrote: Put H

[Wien] Missing text field in w2web DOS task

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] TELNES and problem of SO

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

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801

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

cases showing the ferromagnetic behaviour. I will be very grateful to you for explaining this part again. Sorry for the inconvenience M. P. Ghimire On Wed, Apr 11, 2012 at 3:20 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha

[Wien] xcrysden to plot Fermi surface

://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] forrtl: severe (41): insufficient virtual memory (file attached!!)

://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] Error in LAPW0 (For volume change of +6%)

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] Non-collinear spin structure

-collinear spin arrangement? Do I need to use Wienncm? Thank you. Hena Das ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha

[Wien] MSR1a -- feedback please (refs particularly)

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] problem in parallel calculations

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] x symmetry 2 missing

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] error Lapw0

CINVESTAV. M?xico. CINVESTAV - M?XICO D.F. ___ 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] Seg Fault during Bandstructure Calculation

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http

[Wien] DOS

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] lapwso.def crash

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] Seg Fault during Bandstructure Calculation

-- - 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] Seg Fault during Bandstructure Calculation

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 email: pblaha at theochem.tuwien.ac.at -

[Wien] Seg Fault during Bandstructure Calculation

/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha

[Wien] Seg Fault during Bandstructure Calculation

-points in there plotting k-mesh. Am 27.04.2012 10:45, schrieb Georg Eickerling: Dear Prof. Blaha, On 27.04.2012 08:53, Peter Blaha wrote: So this is some information. In spag.f NKP is originally set to 1000. Thus you have more than 1000 k-points in case.klist_band for your spaghettis

[Wien] Generating Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] symmetry converts hexagonal structure to orthorhombic structure

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] Generating Monoclinic base-centered, unique b-axis (space Group: C2 (Number:5)) structure

structure. Note: I found only 5-B2 space group, 5-C2 space group is not available in wein2k please suggest alternate solution Regards BheemaLingam Chittari PhD Physics School of Physics, University of Hyderabad, Hyderabad, India On Mon, Apr 30, 2012 at 11:30 AM, Peter Blaha pblaha

[Wien] Error with DOS POTS

___ 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 +43-1-5880115671

[Wien] Some questions about wavefunctions

___ 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 +43-1-5880115671

[Wien] Gauss-broadening(G-b) in the DOS

-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671

[Wien] LSTART Error

://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] setrmt_lapw

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] Problem with minimization

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

[Wien] setrmt_lapw

[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 12. September 2012 15:40 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] setrmt_lapw RMTs are NOT set according to ionic radii, smallest potential

[Wien] setrmt_lapw

radiithan those delivered by setrmt_lapw. With best wishes,JohnKTH On Thu, 2012-09-13 at 22:59 +0200, Peter Blaha wrote: I do not know what exactly you need, but just a remark: One can expand the interstitial potential (fourier series) into Besselfunctions from any center and thus extend

[Wien] Re : LSTART Error

have 5+1, 4+2 and 3+3 -- - 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] f orbitals

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 email

[Wien] LSTART Error

files by hand, set a particular orbital occupancy and run: x orb -up/dn runsp -orbc runsp -orb -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43

[Wien] 'symmetry' in 12.1

___ 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] setrmt_lapw #2

inside another contribution from the charge density inside spheres contributes too. You should also be able to verify this from looking into the code directly. Thus such a potential expansion should be at least continuous. Am 22.09.2012 11:32, schrieb John Rundgren: Dear Peter Blaha, Thanks

[Wien] setrmt_lapw #3

is chosen such that at RMT the potential is determined only from outside. Am 22.09.2012 15:10, schrieb John Rundgren: Dear Peter Blaha, Here is a new test run on TiO2_rutile.vcoul extended into the Fourier domain on the assumption of the following units, v(j,jm1,jatom) in units of Rydberg

[Wien] setrmt_lapw #3

Am 22.09.2012 15:10, schrieb John Rundgren: Dear Peter Blaha, Here is a new test run on TiO2_rutile.vcoul extended into the Fourier domain on the assumption of the following units, v(j,jm1,jatom) in units of Rydberg*sqrt(4*pi), As I said, I'm not sure where your v comes from, but most

[Wien] parallel installation problem in LAPW0

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] wien2k serial installation

-- - 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] siteconfig Wien2k 12.1

___ 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 +43-1-5880115671

[Wien] siteconfig Wien2k 12.1

You said: I did choose n for the shared memory in the parallel setup, as shown in the parallel_option file and I said: i) It happens only for shared memory parallel configuration.-- So you do not have the problem. - Peter Blaha Inst. Materials

[Wien] problem in executing lapw2

-Toulouse ___Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671

[Wien] setrmt_lapw #4

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 email: pblaha at theochem.tuwien.ac.at -

[Wien] Error with DOS POTS

the reason through the error information? best regards, Li ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials

[Wien] calculation of the effective U in APW method

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

[Wien] Virual Crystal and Supercell

? Thank you very much in advance for helping me. Prasenjit Roy Radboud University, Nijmegen ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha

[Wien] lapwdm angle.f

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem

[Wien] problem with joint program

://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801

[Wien] New Version: WIEN2k_12

for many structure optimization tasks. For more information, please check the update page of the UG. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone

[Wien] Wien2k 12

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

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

/ /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: Or by putting the correct path and library-names into the R_LIBS field: -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw --- -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3

[Wien] Error while parallel run

___ 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] Error while parallel run

regards, On Thu, Jul 26, 2012 at 2:25 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You seem to have several errors in your basic installation: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 [arya:01254] filem:rsh: copy(): Error

[Wien] infrared/Raman spectra...

Kumar Research Scholar University of Delhi India ___ 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

[Wien] Error while parallel run

will be available I didnt have any idea about openmpi, please tell me how to solve this error. Please also comment on the .machines file. With kind regards, On Fri, Jul 27, 2012 at 11:02 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: How should I

[Wien] Fwd: Error while parallel run

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --

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