[Wien] Bug for RLOs (relativistic LOs) in lapw2

modified atpar.F is attached. Copy it into SRC_lapw2 and recompile using make complex cp lapw2c .. Regards -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX

Re: [Wien] How to fit the E(M) results using the FSM procedure ?

: 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] B3LYP calculation

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.a

Re: [Wien] cannot touch '/optics.symmat': Read-only file system

ed (the symmat files are already local and not on a remote node in $SCRATCH). I attach a patched opticpara_lapw script. Regards Peter Blaha On 11/14/19 4:01 AM, Oleg Rubel wrote: Dear Wien2k community, I run into a problem when performing optics calculations in parallel mode (not MPI), hyb

Re: [Wien] Bandstructure with SOC

-p) and probably also x spaghetti -so -dn (at least when you do fat bands). -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email:

Re: [Wien] Beween non spin polarized and spin polarized calculations

://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] Band structure sensitivity to RMT reduction

tml ___ 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] wien2k installation: XSEDE

x27;`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines echo '1:'`hostname`':1' >> .machines

Re: [Wien] Error in initialization step for Si example

m.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] fails in the banstructure plot

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 Vienna Phone

Re: [Wien] Error while treating Sm 4f states as core

m.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] case.inop file

@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

Re: [Wien] Main contributions to the Vzz

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 ------ Peter BLAHA, Ins

Re: [Wien] Reg: Error in irrep step in FM case

parameters. Please replace in SRC_lapw1 the attached coors.f and recompile all lapw1 versions: make; make complex and in mpi case: make rp; make cp Thanks for the report Regards On 10/16/19 12:12 PM, Peter Blaha wrote: I can only try to reproduce your problem. Please send me your struct

Re: [Wien] Reg: Error in irrep step in FM case

ARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.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.

Re: [Wien] SCF Cycle's problem at WIEN2k 19.1

___ 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] "Local rotation matrix not orthogonal" in wplotc

ail-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.

Re: [Wien] runafm_lapw ver 19.1

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

Re: [Wien] Re. using GAP2 to perform GoWo on Half-metallic Heusler alloys

://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] SOC Error

chive.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: bl...@t

Re: [Wien] [Wien2k] help for charge densities calculated from lapw5

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] parallel ssh error

chive.com/wien@zeus.theochem.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/i

Re: [Wien] parallel ssh error

n all the pcs. On Thu, Sep 26, 2019 at 1:27 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: First of all, one of the errors was: lapw1c: command not found You showed us only the existence of "lapw1", not "lapw1c" with the ls commands. H

Re: [Wien] parallel ssh error

__ 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-polarization and spin-orbit coupling

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] Problem in optical properties

is in the root filesystem. 2 possible solutions: a) edit your .bashrc file and set SCRATCH to "./" b) edit opticpara_lapw and search for: set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ remove the last "/" in this line. --- Am 23.09.2019 um 19:13 schri

Re: [Wien] Problem in optical properties

on denied. /Case.symma2: Permission denied. /Case.mat_diag: Permission denied. /Case.mme: Permission denied. rm: cannot remove '/Case.symmat_4': No such file or directory rm: cannot remove '/Case.mat_diag_4': No such file or directory rm: cannot rem

Re: [Wien] Reg. Performing GW Calculations using Wien2k

.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/tc_

Re: [Wien] Problem in optical properties

_ 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] tcsh (they've changed it!), version 6.18.01 (new kernel)

NG-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: +43-1-58801-1

Re: [Wien] where is the Number of iterations (:ITE) stored

ail-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.a

Re: [Wien] possible lapw2 -almd bug in Wien2k 19.1

.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] pdos for restricted k-range or in restricted space

same tetrahedron and thus double counting occurs. It would be straight forward, however, to specify several k-points at the same time and use all tetrahedra which contain at least one of the selected k-points On 8/28/19 8:59 AM, Peter Blaha wrote: Not with standard wien2k tools. However, yo

Re: [Wien] Any way to do telnes with 1 k-point?

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:

Re: [Wien] Initso_lapw problem on a supercell

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

Re: [Wien] pdos for restricted k-range or in restricted space

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.wien2k.at W

Re: [Wien] Installation of wienk

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-

Re: [Wien] gmin and gmax in case.outputd

.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.atWIE

Re: [Wien] metal or semiconductor

Nd does not have 3d valence states. Am 07.08.2019 um 22:35 schrieb Wien2k User: Dear Prof. Peter BLAHA Thank you for all these explanations for our system, the gap is built by 3d-states of Neodymium only within GGA+U, Fermi level passes through the top of the valence band with the presence

Re: [Wien] metal or semiconductor

hem.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-

Re: [Wien] electronoccupancy in dmatup/dn

-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: http://w

Re: [Wien] how to control occupancy matrix

_ 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] :WARN : bad integral E= (telnes3)

IST 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.tuwien

Re: [Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

fo/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] electron occupancy in dmatup/dn

.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/tc_

Re: [Wien] lapw2c tries to read an anomalous amount of data

_ 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] Larger basis at higher energy scales

CONT 0 --> HDLO K-VECTORS FROM UNIT:4  -12.0       5.0   145   emin / de (emax=Ef+de) / nband You cannot put a d-LO so close to the normal APW d-energy parameter, but if you think that the linearization of the d-states may be insufficient, you can add a HDLO. -- --

Re: [Wien] Parallel run problems with version 19.1

    >      >Ricardo Moreira >      >      >      > >      >      >      >___ >      >      >      Wien mailing list >      >      > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.

[Wien] Wien2k workshop 2019, 13.-17.8.2019

Blaha -- 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] init_lapw in batch mode

t: 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] lapwdm error for non-magnetic calculation with SOC

he 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: +43-1-58

Re: [Wien] 1s core state energy level reversal

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: h

Re: [Wien] Where do one find spin orbit coupling contribution matrix

-- 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] 3p or 4p PDOS for 3d transition metal

__ 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 BLA

Re: [Wien] Query regarding running less cpu core than available in the machine

shamik15041...@gmail.com>> wrote: Dear Sir,                I have seen it directly from cpu monitor. The usage of the cpus are 100% at all the 48 cpus (24 core) On Mon, 8 Jul 2019 at 21:11, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: How di

Re: [Wien] Query regarding running less cpu core than available in the machine

: 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

Re: [Wien] Potential bug with initso_lapw in version 18.2

/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] Potential bug with initso_lapw in version 18.2

-- -- 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] Is there any automate infrastructure supporting 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: +43-1-58801-1

Re: [Wien] core hole in high energy level

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:/

Re: [Wien] gfortran compilation and run problems for 19.1

mentioned that case.tmp is removed now. However, $ cat lapw2.def ... 15,'GaAs.tmp', 'scratch','unformatted',0 ... Sincerely Mikhail Вторник, 25 июня 2019, 12:54 +03:00 от Peter Blaha : Hi, I can confirm the fix for inputpars.F. Of course

Re: [Wien] gfortran compilation and run problems for 19.1

.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:/

[Wien] bug for PW91-correlation in wien2k_19

OMP_NUM_THREADS > 1. The 2 attached subroutines fix the problem. Regards -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165

Re: [Wien] Is calculating Knight shifts in semiconductor using WIEN2k feasible?

Yes, in principle you can certainly try it. Obviously, it might be quite dependent on the supercell size and on the type of semiconductor/impurity as well as on the type of potential (PBE-GGA vs. eg. original BJ vs. TB-mBJ). Am 22.06.2019 um 19:58 schrieb 林敏: Dear Prof. Peter Blaha and

Re: [Wien] core-hole calculation in a molecule

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.a

Re: [Wien] Angle change 94.14 to 107.1 during initializing.

tp://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

Re: [Wien] WIEN2k Version 19.1

eus.theochem.tuwien.ac.at/msg17846.html [8] username@computername:~/WIEN2k19.1$ grep update_makefiles siteconfig_lapw alias update_makefiles 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\ update_makefiles   update_makefiles     update_makefiles     up

Re: [Wien] compiling error of lapw1_mpi

fdef magic there so dunno. Pavel On Fri, 2019-06-14 at 09:36 +0200, Peter Blaha wrote: Sorry, but I cannot reproduce this. On 6/14/19 1:10 AM, Wien2k User wrote: Dear Prof. P. Blaha I got this error when compiling lapw1_mpi with mpiifort intel cluster edition 2018 seclr4_tmp_.F(520): error

Re: [Wien] compiling error of lapw1_mpi

://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] WIEN2k 19.1 siteconfig libxc

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] WIEN2k Version 19.1

ith csh, but I end up have to used many variable or something like that split the sed command up.  I kind of gave up with that approach to fixing it when I found I could just change csh to tcsh. On 6/14/2019 12:43 AM, Peter Blaha wrote: This is a difficult problem, since it seems to be spec

Re: [Wien] WIEN2k Version 19.1

dex.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

Re: [Wien] Erro in compiling lapw0 and lapw0_mpi

ILING-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: +43-1-58

[Wien] WIEN2k Version 19.1

-- 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] Where am I making mistake in LDA+U MAE calculation

ling 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] Regarding Band structure error

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.at

Re: [Wien] Structural phase transition

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] Fermi level of band plot

G-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: +43-1-58801-165300

Re: [Wien] PBESol is not generating atomic configuration for Li

iling 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] Help on Core hole calculations

ien.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.a

Re: [Wien] Fortran compiling errors to MAIN program

-- 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] orbital part of magnetic susceptibility

-- -- 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] LAPWDM crashing on SOC calculation

ck <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> 05/10/19, 10:02:28 PM On Fri, M

Re: [Wien] LAPWDM crashing on SOC calculation

stinfo/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 F

Re: [Wien] Question about mbj

/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] slurm mpi

ling 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] slurm mpi

running mpi, I got "permission denied" error with MPI_REMOTE=0 --- Исходное сообщение --- От кого: "Peter Blaha"  Дата: 7 мая 2019, 13:08:58 So it seems that your cluster forbids to use ssh (even on assigned nodes). If this is the case. you MUST use USE_REMOTE=0 and w

Re: [Wien] slurm mpi

PI_Abort(MPI_COMM_WORLD, 2118074352) - process 2 [cli_2]: readline failed WIEN2K ABORTING [cli_1]: readline failed WIEN2K ABORTING --- Исходное сообщение --- От кого: "Peter Blaha"  Дата: 7 мая 2019, 09:14:44 When setting USE_REMOTE=0 it means, that you do not use "ssh"

Re: [Wien] slurm mpi

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

Re: [Wien] Optic

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.a

Re: [Wien] Fwd: warning: !!! Bravais lattice has changed. sgroup found: 51 (P m m a)

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.wien2k.at WWW:

Re: [Wien] Fwd:

SEARCH the MAILING-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.th

[Wien] Postdoctoral position

.@asu.edu> -- -- 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 <mailto:bl...@theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k

Re: [Wien] Fwd: Installation issue

quot;Requires X-Windows system ... " message is coming. Thanking you Indranil On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: change into a directory where you have a case.struct file. Can you open it using: xcrysden --wien_stru

Re: [Wien] Error in generating case.in1_nmr file

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

Re: [Wien] Fwd: Installation issue

unable to edit the top directory. However I have installed xcrysden from UBUNTU software library. Thanking you Indranil On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: I suggest that you first do only the sequential installation. For th

Re: [Wien] ":NMRXIM" in NMR results

e corresponding term of ":NMRXIM". I notice in the mail list (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15762.html), professor Peter Blaha said : "The :NMRXIM is the contribution of Xi to the chemical shift at the nucleus." I confuse what is Xi ? Xi partical ?

Re: [Wien] Fwd: Installation issue

us.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: bl...@theochem.tuwien.ac.at

Re: [Wien] (no subject)

-- -- 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

[Wien] 26th WIEN2k workshop - 13.-17.8.2019 Vienna, Austria

arately !). Registration and administration is handled by ECM32. You can register for only the WIEN2k workshop or also for the ECM2019 conference at: https://ecm2019.org/satellites/ Hope to see you all at this workshop. Peter Blaha -- ----

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