Re: [Wien] cohesive energy

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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

Re: [Wien] spin configuration for charge state

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

Re: [Wien] Meaning of -du term

rcent> Co-Editor, Acta Cryst A ___ Wien mailing list Wien@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.

Re: [Wien] format of output2

/dn DOS in a spinpolarized SO calculation, but is meaningless in a non-spinpolarized SO case. On 05/11/2016 08:37 AM, Yundi Quan wrote: I just want to figure out the total spin up and total spin down contribution so that I can plot the spin texture. On Fri, Apr 29, 2016 at 8:55 AM, Peter Blaha

Re: [Wien] spin configuration for charge state

/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.w

Re: [Wien] spin configuration for charge state

n/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-10

Re: [Wien] spin orbit coupling

-- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php

Re: [Wien] format of output2

down both atomic sphere and interstitial? Thanks. On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Yes, you are right. Q(U) and Q(UE) is the contribution according the the basis set: psi= (Alm u(r

Re: [Wien] format of output2

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

Re: [Wien] MKL error: Cannot load symbol MKLMPI_Get_wrappers

wien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at W

Re: [Wien] local coordinate direction

index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at W

Re: [Wien] initso_lapw after SCF with -in1new

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_gr

Re: [Wien] Problem with parallel OPTIC

apw1para -rw--- 1 mpolak grant045 0 04-23 02:53 lapw1.error 2. "ps -ef | grep optic" gives: mpolak 102451 97092 0 03:04 ? 00:00:00 /bin/csh -f /home/mpolak/WIEN2k/x optic -p mpolak 102465 102451 11 03:04 ?00:00:03 /bin/csh -fx /home/mpolak/WIEN2k/opticpara optic.de

Re: [Wien] Problem with parallel OPTIC

uwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165

Re: [Wien] Problem with energy band gap

list Wien@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 -- -- Peter BLAHA, Inst.f

Re: [Wien] Regarding WIEN2K

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php

Re: [Wien] Seeking info on the spin specification of BFO generated from P1 space group.

at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

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

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http

[Wien] wien2k workshop (cheap registration fee expires 5.April !)

and registration at: http://mcmasteel.mcmaster.ca/conf/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] Question about QSPLIT and ISPLIT for changing orientation of calculated decomposed DOS

ailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,

Re: [Wien] Fixed Moment with SOC

(or will get MM around the desired value) and will get the additional SOC effect also ? On Tue, Mar 29, 2016 at 11:02 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: No, this is not implemented. Spin-orbit mixes spin-up and dn

Re: [Wien] Fixed Moment with SOC

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

Re: [Wien] The extended LDA+U+V functional

/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

Re: [Wien] BSE

ll with 16 atoms and I ran my jobs on a cluster which charges around 0.02 dollar per CPU hour. I guess it would be too expensive to do the BSE calculation. On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: I updatedwww.wien2k.at/reg_user For BSE the

Re: [Wien] BSE

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php

Re: [Wien] symmetso failed

-- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff

[Wien] ICAMM2016 conference in Rennes, France

eased to propose an excursion to beautiful places nearby Rennes (visit of Saint-Malo and Mont Saint-Michel are planned). Confirmed invited speakers: - Prof. Peter Blaha, TU Vienna, Inst. of Materials Chemistry, Austria - Prof. Jeroen van den Brink, University of Dresden, Germany - Prof. Xavier

Re: [Wien] Fwd: Error in running volume optimization

ring IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@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 -- -

Re: [Wien] Problem with k-parallel

gt;/tmp/.tmp1.$user.$$ sed "s/energyso_${i}dn_$i/energysodn_${i}/" /tmp/.tmp1.$user.$$>/tmp/.tmp2.$u$ sed "s/energy_${i}dum_$i/energydum_$i/" /tmp/.tmp2.$user.$$>/tmp/.tmp1.$user.$ sed "s/vector_${i}so_${i}dn_$i/vectorsodn_$i/" /tmp/.tmp1.$user.$$>/tmp/

Re: [Wien] Problem with k-parallel

_ Wien mailing list Wien@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 -- P.Blaha --

Re: [Wien] General question on NMR

calculation, you probably can also do the NMR. Peter Blaha On 03/08/2016 04:22 PM, Pascal Boulet wrote: Dear all, A colleague of mine who is doing experimental H-NMR measurements on molecules grafted on gold nanoparticules asked me whether it is possible or not to run NMR calculations. Since I have

Re: [Wien] Regarding mBJ plus U

<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ Wien mailing list Wien@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.a

Re: [Wien] SOC PDOS

for various orbitals (S,P,D) of different atom. Can I run as *configure_int_lapw -b total 1 tot, s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this in UG. On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at&g

Re: [Wien] SOC PDOS

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

Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k:

Re: [Wien] Telnes on low loss region

@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at

Re: [Wien] Fwd: Regarding DFT+U Results

://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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1

Re: [Wien] range of Coulomb and XC potentials

-- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http

Re: [Wien] Initialization with spin-orbit

sent the structure to your email as you have mentioned. Regards, Fhokrul From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, January 26, 2016 5:11 PM

Re: [Wien] error in x spaghetti for parallel computing

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.t

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

@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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

Re: [Wien] Energy convergence with spin-orbit

-- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php

Re: [Wien] 3D band dispersion

x kgen -fbz Am 13.02.2016 um 19:43 schrieb Subhasis Samanta: Dear Peter Blaha, I want to plot the three dimensional band dispersion (kx, Ky, and E). For this I need to know the energy eigen values of all the k-points (Not only the irreducible, but all) in the entire brillouin zone

Re: [Wien] Error in WIEN2k 14 MPI Jobs

Wien mailing list Wien@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 -- ------ Peter

Re: [Wien] regarding case.struct generation

SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801

Re: [Wien] Gd.inorb, lorb

lman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] case.outputeos

//www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tu

Re: [Wien] case.clmsum_so and case.clmsum files

t/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] force difference between LAPW and PAW method

the Si-2p as semicore ! On 01/29/2016 12:04 PM, Pavel Ondračka wrote: Peter Blaha píše v Pá 29. 01. 2016 v 11:43 +0100: This looks fairly large. I do NOT understand your statement of using "the same RKMAX" ??? PAW does not have RKMAX and their KMAX has NOTHING to do with ours. What was

Re: [Wien] force difference between LAPW and PAW method

Maybe one should use in VASP also a PAW potential which has Si-2p as valence. On 01/29/2016 12:47 PM, pavel.ondra...@email.cz wrote: -- Původní zpráva -- Od: Peter Blaha <pbl...@theochem.tuwien.ac.at> Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuw

Re: [Wien] force difference between LAPW and PAW method

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/

Re: [Wien] Initialization with spin-orbit

...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, January 26, 2016 5:11 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization with spin-orbit Not exactly sure what can cause the problem. Please search the mailing list

Re: [Wien] changing EXC-POT

://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 -- P.Blaha -- Peter BLAHA, Inst.f

Re: [Wien] MSR1a X mini

T at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] Initialization with spin-orbit

. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php

Re: [Wien] the sequence of doing +U and SOC in a GGA+U+SOC 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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http

Re: [Wien] (no subject)

If the error is really caused by gfortran and not by an "user-error", you can fix it by: cd $WIENROOT/SRC_mixer/ edit mixer.F and replace two "write(22" statements by "write(21". Then recompile: make and cp mixer .. Peter Blaha On 01/21/2016 12:

Re: [Wien] Input Files

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff

Re: [Wien] QTLB error in SOC+U calculation

s.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 -- P.Blaha ---

Re: [Wien] MPI vs multi-thread?

__ Wien mailing list Wien@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 -- P.Blaha --

Re: [Wien] spin-orbit in L2,3 (or M4,5) ELNES

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff

Re: [Wien] A question about the Rkm

t;mailto:Wien@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 -- -- Peter BLAHA, Ins

Re: [Wien] Need help ; LDA+U for Ge

the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982

Re: [Wien] A question about the Rkm

@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 -- -- Peter BLAHA, Inst.f. Materials Chemistry

Re: [Wien] Tetra-elastt error

) -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php

Re: [Wien] gap problem in GGA+ U calculation of AFM NiO

-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k

Re: [Wien] A basic question on QTL-B

eus.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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

Re: [Wien] Graphene bandstructure

...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 3:29 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure The two eigenvalues at K must be identical by symmetry. If you have a splitting of some me

Re: [Wien] Graphene bandstructure

From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Tuesday, December 22, 2015 11:35 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Graphene bandstructure Graphene

Re: [Wien] Error in initialization stage

://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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1

[Wien] wien2k workshop 2016

into www.wien2k.at/papers -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl

Re: [Wien] Graphene bandstructure

wien.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at W

Re: [Wien] Forces and SO

wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Freitag, 18. Dezember 2015 07:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Molecular dynamics using Wien2k As mewntioned before, the

Re: [Wien] Molecular dynamics using Wien2k

he MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theo

Re: [Wien] Issue with different convergence results and QTL-B warnings

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 -- P.Blaha ----

Re: [Wien] SCF and symmetry

t; Greetings, > > > > > > Bruno L > > > > > > > > > ___ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem

Re: [Wien] :FCHECK in Wien2k 13.1 vs. 14

st Wien@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 -- P.Blaha

Re: [Wien] SCF and symmetry

@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 -- -- Peter BLAHA, Inst.f. Materials

Re: [Wien] SCF and symmetry

-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/index.html> > -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] SCF and symmetry

s.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 <http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/index.html> > <http://www.mail-archive.com/wien%40zeus.theochem.tuwien.

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

the interstitial electrons? -Joe Ross On Nov 25, 2015, at 12:58 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: The effect due to a magnetic field via "orb" uses a "double" approximation: i) It applies the field only inside the spheres ii) and it uses a &q

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

g current. Then it integrates this using Biot-Savarts law and calculates the magnetic shieldings at the positions of the nuclei. However, we do not calculate the perturbed eigenvalues ... Peter Blaha Am 24.11.2015 um 17:20 schrieb Joseph Ross: Dear Wien2k Community We have been recently working

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300

Re: [Wien] (no subject)

at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/t

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

ail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-

Re: [Wien] vector file

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff

Re: [Wien] SLURM support "no ssh" for WIEN2k?

his also to our WIEN2k-mailing list, because this is of general interest and I don't want to write the same email all the time again. PPS: Please use in general the mailing list (see www.wien2k.at), as I normally do not answer questions directly sent to me. Best regards Peter Blaha On 11/11/2015

Re: [Wien] segfault in mixer

-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http

Re: [Wien] make-ubuntu-as-kpoint-parallel

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuw

Re: [Wien] Slurm

.ac.at/index.html -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.t

Re: [Wien] passing env variables to lapw1 and 2

P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tu

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

Did anyone have the experience about this? -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWI

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

4030E9 Unknown Unknown Unknown > stop error We guess there is some problem in our provided format of the input file! -- P.Blaha ------ Peter BLAHA, Inst.f. Materi

Re: [Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5

___ Wien mailing list Wien@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 -- P.Blaha --

Re: [Wien] RMTs changing on their own?

tinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

Re: [Wien] Structure Factors

confused. For each HKL in the output file I have about 50 contributions per atom. Is there an equation to transform all this data into a single F value for each HKL in order to compare to the experiment? Thanks in advance Enviado desde mi iPhone El 31/10/2015, a las 10:45 a.m., Peter Blaha <

Re: [Wien] Structure Factors

This is similar than the construction of total structure factors as a sum of atomic formfactors (times the corresponding phase factor). However, our decomposition is different, because it is a spatial decomposition and contains in addition an interstital region. Am 31.10.2015 um 20:31 schrieb

Re: [Wien] Bulk vs supercell Plasma frequency

say 30*30*5 and then use the same scf ao get OPTICAL properties with k-mesh say 90*90*15? I mean no need to converge scf with 90*90*15. Kind Regards On Thu, Oct 29, 2015 at 9:03 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: In p

Re: [Wien] runsp -it: lapw1 called thrice?

sumpara -up -d 00:00:40 > (x) lapwdm -dn -p -c 00:00:01 > (x) sumpara -dn -d 00:00:01 > (x) lcore -up 00:00:02 > (x) lcore -dn > (x) mixer -orb -- P.Blaha -- Peter BLAHA, Inst.f. Materials

Re: [Wien] Bulk vs supercell Plasma frequency

In principle you are doing thinks now correct. In reality, however, we use the tetrahedra-method in the integration of the BZ to calculate a joint-density-of-states. And for a metal !!! here there is a difference between k-meshes in the small or large cell. (it is related to the "back-folding"

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