Re: [Wien] probelem with x lapw -band -p with w2web

@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

Re: [Wien] Question about "open core" treatment

eus.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-

[Wien] PhD position in G. Madsens group at the TU Vienna

Please find enclosed the advertisment of a PhD position in G. Madsens group at the TU Vienna. Regards -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1

Re: [Wien] Regarding PBE Calculation of Al2O3

.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. Materials Chemistry, TU V

Re: [Wien] wien2k 17.1

perl) T Temp Path Q Quit Selection: On 7/4/2017 7:46 AM, Peter Blaha wrote: Put -fx in the first line of siteconfig and rerun. You will get a long debugging output. eventually try #!/bin/tcsh -f in the first line. Am 04.07.2017 um 15:17 schrieb Dr. K. C. Bha

Re: [Wien] wien2k 17.1

without any output: *Word too long.* How to short out this issue? Regards Bhamu On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Dear wien2k users, A new version of wien2k has been released and

[Wien] wien2k 17.1

and a new version of the mixer. Best regards -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801

Re: [Wien] Comparison of total energy from mBJ calculations

g list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Comparison of total energy from mBJ calculations Dear Prof. Peter Blaha, I am using mBJ exchange potential to perform calculations on Heusler compounds in Wien2k 16.1. My question is, I

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

t; on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, July 3, 2017 4:07:47 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp Sorry, I mistyped it. Of cours

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

ook> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, July 3, 2017 1:44:06 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

into this *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, July 3, 2017 9:52:29 AM *To:* A Mailing list for WIEN2k users *Subject:* R

Re: [Wien] Any additional phase factor for the complex spherical harmonics used on wien2k

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] Parallelization and PBS on a single computer

ttp://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 FAX: +43-1-5

Re: [Wien] symmetry broken for Cccm

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.a

Re: [Wien] The unit of -kbT option

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 ------ Peter BLAHA, Inst.f.

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

1 in the struct file, but it gives the same incorrect result for 5/2 and 7/2 decomposition in the 100 case. Best regards, Jindrich PS: The reason why I look at the 100 direction is that my final goal is the analysis of 100 ferromagnet. On 06/22/2017 10:04 AM, Peter Blaha wrote: Hi,

Re: [Wien] Almost sure a bug exist in couplx.f of SRC_lapwdm for Wien2k_14.2

/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] estimation of magnetic susceptibility

uwien.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...@theochem.

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

or SRC_qtl which should fix the problem. Please verify. Regards Peter Blaha On 06/19/2017 11:06 AM, Jindrich Kolorenc wrote: Dear Wien2k developers, I am trying to decompose the U 5f density of states in UGa2 to j=5/2 and j=7/2 components and it appears that I am hitting a bug in the QTL program.

Re: [Wien] NMR Calculation for semimetal

/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

[Wien] wien2k workshop, registration open

fee as cheap as possible and charge for a 5-day workshop only 350 €. For the extensive hands-on sessions you need to bring your own laptop. More details with registration, information about Hotels, ... can be found at our web site. I hope to see many of you in Vienna. Peter Blaha -- Peter

Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

/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: http://www.wien2k.at

Re: [Wien] hybrids + vdW

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.a

Re: [Wien] Problem with MPI

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 Vienna Phone: +43-1-

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

thout spin-scaling must give identical E-tot) Peter Blaha On 05/16/2017 02:25 PM, Peter Blaha wrote: Yes and no. Technically I guess you can do it. However, the spin scaling is implemented only in the potential, i.e. the spin-scaling will reduce the spin-polarized Vxc and thus the magnet

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

uwien.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 ------ Pet

Re: [Wien] Error with NMR calculation

but when I used wien2k_14, the calculation ended without any error 2017-05-15 12:08 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>: You case.in <http://case.in>* files are corrupted. Probably case.in2(c). On 05/15/2017 10:31 A

Re: [Wien] Is it a SPAGHETTI bug?

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 FAX: +43-1-58801-165982 Email:

Re: [Wien] Error with NMR calculation

eochem.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] Is it a SPAGHETTI bug?

_ 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] paramagnetic or diamagnetic

-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] paramagnetic or diamagnetic

eptibility is in the form of a matrix then so how to calculate the total susceptibility for a compound of several atoms. Thank you in advance 2017-05-09 15:50 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>: So far we just published NM

Re: [Wien] change of lattice parameters while alloying

2. SPACE GROUP CONTAINS INVERSION 3. ROTDEF - Error 0.0u 0.0s 0:00.00 0.0% 0+0k 0+24io 0pf+0w So, if I accept all warnings during initialisation, I get different SGs. Sincerely Bhamu On Tue, May 9, 2017 at 5:22 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theoche

Re: [Wien] paramagnetic or diamagnetic

y Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Dienstag, 9. Mai

Re: [Wien] change of lattice parameters while alloying

rchive.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: +43-1-58801-165982 Emai

Re: [Wien] paramagnetic or diamagnetic

Peter Blaha: In an insulator/semiconductor you have only the orbital part of the susceptibility. This can be calculated using our NMR package and such a material will be diamagnetic. In metals you have in addition a spin suszeptibility, which you can trivially calculate using spin-polarized calc

Re: [Wien] paramagnetic or diamagnetic

___ 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 BLAHA, In

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

i. Re: [Wien] How to know the user id & password for ... -- ------ 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

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

hive.com/wien@zeus.theochem.tuwien.ac.at/index.html> www.mail-archive.com Messages by Thread [Wien] How to know the user id & password for graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know the user id & password for ... -- ----

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

m/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: http://www.wien2k.

Re: [Wien] XC fit for mBJ

-- 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/TC_Blaha

Re: [Wien] FERMI ERROR

.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/TC

[Wien] wien2k workshop

save the dates. I'll make another announcement as soon as the web site with registration is ready. Hope to see you in Vienna, Peter Blaha -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43

[Wien] NOMAD repository

homepage http://www.wien2k.at Regards -- -- 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

Re: [Wien] Problem in Initialisation

/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 FAX

Re: [Wien] query for external B_ext

n/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] NiO calculation

en@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 WWW: http://w

Re: [Wien] mBJ with Fixed spin moment calculation

n/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] Error while making super cell

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/tc_g

Re: [Wien] Question about ELAST

ien@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 Vie

[Wien] Bug for DFT+U in WIEN2k_16

pw2, replacing the old versions. Recomile withmake all; and copy the lapw2, lapw2c (lapw2_mpi, lapw2c_mpi) files down (cp lapw2 ..), ... Sorry for the inconvenience. Peter Blaha -- P.Bl

Re: [Wien] Refractive index calculation using kram

-- 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/TC_Blaha

Re: [Wien] How to get the orbital character of a band

wien.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. Materials Chemistry,

Re: [Wien] lapwsopara error

, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, March 6, 2017 9:54 AM *To:* A Mailing list for WIEN2k users *Subject

Re: [Wien] lapwsopara error

ien.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. Materials Chemistry, TU Vi

Re: [Wien] Problem in optimization

ndex.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...@the

Re: [Wien] Laves C15 symmetry reduction

p://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] Understanding case.output1 with WFPNT: coefficients from interstitial region associated with reciprocal lattice vectors

e.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: http://www.wie

Re: [Wien] dstart error in init_lapw

/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.at

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

t 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 -- Peter BLAHA, Inst.f. Mat

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

n.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...@theochem.tuwien.ac.atWIEN2k: ht

Re: [Wien] case.vtotal

-- 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/TC_Blaha

Re: [Wien] Problem with testpara

//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-1

Re: [Wien] Problem with testpara

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] Problem with testpara

us.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] Problem with structure construction

beyond your computer resources (just 32 cores ?). Peter Blaha On 02/21/2017 12:31 PM, afiq radzwan wrote: Dear WIEN2K users, I am running wien2K version 13 on a 32-core machine.I have problem in constructing supercell. I am trying to increase the unit cell up to 50 unit in z direction both

Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

, Feb 15, 2017 at 3:56 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: I do not have real experience with this and I don't think there are "global" rules, but one has to consider the specific case. I guess in most cases it

Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

ARCH 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 Email: bl...@theochem.tu

Re: [Wien] wien2k

c.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:

[Wien] Fwd: bug in dipan.f

Dear wien2k users, I just got a report about a severe bug in SRC_dipan/dipan.f As far as I can see it concerns only non-orthogonal lattices like triclinic or monoclinic structures with angles ne. 90 degrees. Fortunately, Hex and Rhomb. lattices were still ok. Peter Blaha Forwarded

Re: [Wien] (no subject)

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.a

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

o use one of these problematic??? fixes, but as I said, after switching on the monitoring, there was no bounce for one of the addresses reporting frequent unsubscription. Regards Peter Blaha 1.02.2017 um 04:43 schrieb Gavin Abo: As Prof. Marks mentioned, I also suspect that it is due to gma

Re: [Wien] ReSi2 - semi-core states are missing from DOS

ive.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: http://www.wien2k.at WWW:

Re: [Wien] UNPHYSICAL RMT of atom

_ 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] my membership to the mailing list gets disabled every 3 weeks

if I can do anything to help. All the best, Luis 2017-01-30 13:34 GMT-02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>: I've nothing changed recently in the mailing list

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

;>: Dear Prof. Blaha, Unfortunately, I am facing the same problem described by Dr. Fabiana Da Pieve. Please, let me know if I can do anything to help. All the best, Luis 2017-01-30 13:34 GMT-02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at <m

Re: [Wien] A probable bug in TELNES program

://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: +43-1-58801-165300

Re: [Wien] L2main - QTL-B Error

ien 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-

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

-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

Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

Le 23/01/2017 à 07:00, Peter Blaha a écrit : Sorry, but I cannot reproduce this. Starting from a converged GGA+U calculation, -eece converges smoothly, keeps the :mmt at 8 uB and a reasonable gap of 1.6 eV and :MV goes to 10-4. (quick test with few k-points and rkmax only 6.5) Am 20.01.2017 um

Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

ochem.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: +

Re: [Wien] Phonon Density of States

- 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.wien2

Re: [Wien] Broadening error in TELNES3

IST 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: +43-1-58801-1653

Re: [Wien] The results of the 2Doptimize package

chem.tuwien.ac.at/index.html ___ 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] energy

//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] The results of the 2Doptimize package

.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 Vienna

Re: [Wien] Different convergences in Non-SP and SP methods

-- 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/TC_Blaha

Re: [Wien] Different convergences in Non-SP and SP methods

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-1

Re: [Wien] Optic error

c 28, 2016 at 3:30 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Is this with WIEN2k_13 or WIEN2k_16 ?? If it is WIEN2k_16, I'd need your struct file (sent to my private email). Regards On 12/27/2016 02:46 PM, GO

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

wien.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 ------ P

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

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] Optic error

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.a

Re: [Wien] mpi 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: bl...@theochem.tuwien.ac.atWIEN2k: http

Re: [Wien] L2main - QTL-B Error

LING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Compilation error with libxc

/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] incorrect band splitting when RLO added for a system with spatial inversion

em.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 V

Re: [Wien] w2w compilation problem during siteconfig

fo/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 V

Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

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] WIEN2k_16

en to emit) -- 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] bad labeling for ISPLIT=-2?

LING-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: +43-1-58

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