Re: [Wien] qtl

/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.ac.at

Re: [Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

a "default" gfortran option. Peter Blaha Hi Pavel, I don't think that that compiler flag has been used: $ find . -name "Makefile" -exec grep "DHAVE_LIBMVEC" {} \; yields nothing in my Wien2k source directory. David Am 24.11.2021 um 14:43

Re: [Wien] Shifting atoms in struct file for wanniertools

_ 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] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

This is a prime example how one can benefit from using the proper software, much more than when buying a more expensive hardware. The speedup from 150 to 30 seconds (wall-time factor 5) on a 4-core cpu is impressive. Peter Blaha Am 24.11.2021 um 13:55 schrieb David Holec: Dear Pavel, Many

Re: [Wien] Wien post from chen...@ttrssh.com.cn

directory. set the number of symmetry operations to zero in TiC.struct (very important, otherwise the initialization will not set new sym.ops. initialize You should get 48 sym.ops. run_lapw Regards -- -- Peter BLAHA, Inst.f

Re: [Wien] Optimization of an spinel structure

ordering in this specific way, simply breaks symmetry. And since this is a Kagome lattice, there will probably be no simple (collinnear) way to introduce AFM without breaking symmetry. Regards Peter Blaha Am 03.11.2021 um 04:40 schrieb delamora: Trying to answer your comments; SG227 is FCC

Re: [Wien] Mixer error: NEC01 charge leakage too large

n is needed. Regards, Jie// ___ 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] lapw2 -almd bug in wien2k 21.1

-- -- 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

Re: [Wien] Doubts regarding the volume optimization of a triclinic cell

@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] new script optimize_abc_lapw

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 FAX:

Re: [Wien] generalized regular k-point grids

ent coordinate systems for different lattices ! VASP and WIEN2k may eventually ?? specify the coordinates in different coordinates (cartesian vs. fractions of (non-orthogonal) rec. lattice vectors. Peter Blaha Am 10/14/21 um 2:52 PM schrieb Pavel Ondračka: Dear Wien2k mailing list, Is Wien2k re

Re: [Wien] Query about HSE06

.def   failed >   stop error I am attaching the struct file here with this mail. I am using 1k point initially for testing. Looking forward to your advice. with regards,. On Thu, 30 Sept 2021 at 16:43, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at><mailto:pb

Re: [Wien] Query about HSE06

___ 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, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-16530

Re: [Wien] Steps to perform volume optimization of orthorhombic structure

___ 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, Inst.f. Materials

[Wien] Fwd: Severe bug in SRC_aim

0.o: by .F.o: Recompile with siteconfig or make / make complex Regards Weitergeleitete Nachricht Betreff: Severe bug in SRC_aim Datum: Tue, 28 Sep 2021 17:21:34 -0500 Von: Laurence Marks Antwort an: l-ma...@northwestern.edu An: Peter Blaha Definition of .F miss

Re: [Wien] modified analyze_phonon file

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] Need help for purchasing hardware

_ 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

Re: [Wien] Error in 2nd cycle

schrieb shamik chakrabarti: Dear Prof. Blaha,                          The error has appeared for atom no. 2 which is Fe & not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve the issue? with regards, On Sun, 26 Sept 2021 at 12:51, Peter Blaha <mailto:pbl...@theochem.tuwie

Re: [Wien] Need help for purchasing hardware

@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] Error in 2nd cycle

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

Re: [Wien] A basic question regarding the band structure

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] query for elastic constants

e.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] Error while doing AFM calculation

Narayanan Namboodiri P ___ 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

Re: [Wien] Confusion regarding supercell calculation

ien.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://

Re: [Wien] join_vectorfiles and fold2bloch mismatch

The next wien2k version will support a -band switch like: x joinvec -band Regards Peter Blaha Am 10.09.2021 um 01:51 schrieb Rubel, Oleg: Dear Marcus, I just locked into ${WIENROOT}/x script. Here is the relevant part: case joinvec: set exe=joinvec set dopara=1 para=para cat <$def

[Wien] Fwd: Some- QUESTIONS- Replies- about-IRelast-Package

- Forwarded Message - *From:* morteza jamal *To:* wien@zeus.theochem.tuwien.ac.at *Sent:* Monday, September 6, 2021, 11:37:25 AM GMT+4:30 *Subject:* Some- QUESTIONS- Replies- about-IRelast-Package Please find here some questions of IRelast-users as well as Replies. With best, Morteza

Re: [Wien] The problem for atomic forces in the supercells of lanthanides compounds

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: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tu

Re: [Wien] Fermi surface with orbital characters

not colour an isosurface based on some other property. As far as I know, VESTA can visualize isosurfaces and colour it according to some property. One would need to write a corresponding interface and put the data from a case.qtl file into the corresponding VESTA format. Regards Peter Blaha Am

Re: [Wien] segmentation fault in lapwso

comment in hmsec on line 841). Right below, the workspace was enlarged by a factor 10, which fixed my problem. But I can easily envision that it might not be enough in some other cases. An alternative is to switch back to zheevx (commented in the code). Peter Blaha Am 18.08.2021 um 20:01

[Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

What do you mean by "can I wait for scf convergence with 4 k-points in a new folder Even in a new folder: NEVER do an init_lapw again, but always use the previous saved files. mkdir new cd new cp ../relaxed_4k-points.* . restore relaxed_4k-points x kgenwith better k-mesh

Re: [Wien] Possible bug in recent version of nn?

: search in SRC_nn/nn.ffor allocate ( JRJN(index),icnt(index,mshell,48*2),iz(index,mshell) ) and initialize iz with zero afterwards: iz=0 Thanks for the report. Peter Blaha Am 06.08.2021 um 13:28 schrieb SM Alay-e-Abbas: Dear WIEN2k mailing list, While computing atomic energies using

Re: [Wien] Possible bug in recent version of nn?

.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] error while loading shared libraries libmpi_usempif08.so.40

of clusters (a script that it automatically generates the content within the .machines file depending on the cluster environment) thanks Venkatesh Postdoctoral Fellow, Department of Instrumentation and Applied Physics IISc Bangalore, India On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha mailto:pbl

Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

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

Re: [Wien] errors @ wien2k_21.1 compilation

gt; -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu <http://www.numis.northwestern.edu/> "Research is to see what everybody else has seen, and to think what nobody else has

Re: [Wien] Activation Energy

hysics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, 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] Confusion regarding AFM structure of a spinel compound

with the optimized structure (*the step 4*)? If I really need to increase the k-points at the step 4 what should I do?.an initialization with 14 k-points ?? with regards, On Mon, 19 Jul 2021 at 15:30, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote: > (1) runsp_lapw -dm -orb

Re: [Wien] Confusion regarding AFM structure of a spinel compound

laxed.* new; cd new; restore_lapw relaxed 4) runsp_lapw -orb -fc 1.0 -ec 0.0001 step 4 should stop after 3 cycles. warm regards, On Mon, 19 Jul 2021 at 14:47, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote: >                    I am working on a frustrated AFM ordering in

Re: [Wien] Confusion regarding AFM structure of a spinel compound

, 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 -- Peter Blaha, Inst.f. Materials C

Re: [Wien] Confusion regarding supercell calculation

uwien.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:

Re: [Wien] parallel instalation of Wien2k: elpa, fftw

/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] When to use (or not) onsite hybrid or +U?

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.

Re: [Wien] Top surface layer seems to be isolated from the rest of the system

y of the existing calculations are dodgy. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu <http://www.numis.northwestern.edu> On Fr

Re: [Wien] Top surface layer seems to be isolated from the rest of the system

_ 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] Computing matrix elements using cell-periodic Bloch functions

through the eigenvectors and the corresponding matching conditions. In additions there are LOs, ... Hope this helps. Peter Blaha Am 23.06.2021 um 19:59 schrieb Andrew Parks: Hello Wien2k Community, I am seeking advice on the best approach for extracting/using information about the eigenvectors

Re: [Wien] MPI Error

different installations of wien2k for performing two different calculations at the same time? Sincerely yours, Leila On Sat, May 29, 2021 at 7:07 PM Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: The difference beteen lapw0para and lapw1para is that lapw0para always

Re: [Wien] Correlation energy in DFT+U

ity" to reach the result you like ... Regards Peter Blaha Am 12.06.2021 um 11:56 schrieb Lorenzo Mariano: Thanks a lot, now it is clear. A last question concerning the use of the "Mean field Hubbard model" (nldau=2). In the file vldau.f it is specified that this implemen

Re: [Wien] segmentation fault in lapwso

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] Problem for the bandstructure with PBE+SOC

-- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at

[Wien] Fwd: bug in qtl

a try to see if it fixes the "so: Undefined variable" error.  Though, it is also possible another error will reveal itself after that. On 5/29/2021 9:02 AM, Laurence Marks wrote: This might be a recent addition if "-1" in the def, I will leave it to Pe

Re: [Wien] MPI Error

ndex.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 WW

[Wien] Commemorative Issue in Honor of Professor Karlheinz Schwarz

raging you to take part in this special occasion. PS: Please do not reply to the list, but directly to Prof. Chermette. Peter Blaha Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac

Re: [Wien] LDA-Fock alpha hybrid functional

-- -- 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] MPI error

p://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.ac.at

Re: [Wien] Additional Library Questions

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] Error while doing AFM calculation

ssage in uplapw1.error file is as shown below  'SELECT' - no energy limits found for atom   2  L= 0  'SELECT' - E-bottom   -3.32159   E-top -200.0 Quoting Peter Blaha : Nobody can help you with only this information. There must be other error messages, ... Describe in detail how you run

Re: [Wien] Error while doing AFM calculation

___ 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, Inst

Re: [Wien] [SPAM?] How to select the appropriate nband in hybrid functionals calculations

-- -- 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] MPI error

t; ___ 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] MPI error

t; ___ 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] d start error

in siteconfig after compilation ??? cd $WIENROOT/SRC_dstart less compile.msg and check for error messages and fix the problems. Also i checked the output files.Both the files you mentioned exists and contain the symmetry operations. Quoting Peter Blaha : do an ls -als /home/narayanan/WIEN2k_19.2

Re: [Wien] d start error

/dstart: Command not found. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command   /home/narayanan/WIEN2k_19.2/dstart dstart.def   failed Quoting Peter Blaha : Run    x dstart and you should see a more informative error message. Also check  case.outputs   for any errors     case.struct

Re: [Wien] d start error

setrmt ___ 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, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone

Re: [Wien] Question about wave function and case.almblm file

: case.radwf file contains radial wave functions, their energy derivatives and RLO. I found, that radial functions are multiplied by r. My question is whether their derivatives and RLO are also multiplied by r? Best regards, Sylwia Gutowska W dniu 14.04.2021 08:15, Peter Blaha napisał(a): Of course

Re: [Wien] MPI error

-points, small matrix size and many mpi cores. Am 23.04.2021 um 16:04 schrieb leila mollabashi: Dear Prof. Peter Blaha and WIEN2k users, Thank you for your assistances. Here it is the admin reply: * mpirun/mpiexec command is supported after loadin propper module ( I suggest openmpi/4.1.0

Re: [Wien] Error while doing AfM calculation

@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] Serial Benchmark i9-9900K

depending on the speed of your disk/NFS system. If anybody has one of the new 10th generation CPUs, it would be interesting to see their performance. Best regards Peter Blaha Am 18.04.2021 um 21:14 schrieb mp...@mrc-lmb.cam.ac.uk: Hi, I ran serial benchmark after compiling with oneapi intel fortran.

Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

ut, for me, it is difficult to find what is wrong, and it takes long time to fix it. I can understand this. But the same problem should have appeared in previous WIEN2k versions. Best regards Again, thank you very much. T. Nemoto -Original Message- From: Wien On Behalf Of Peter

Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

IEN2k, but might be present on your account/Linux version by default. I'd consider this as a bug of Ubuntu. So, yes, if one has these lines, one should remove them. (I don't quite understand the logic why one would like to have such lines ...) Best regards -- -----

Re: [Wien] Compiling WIEN2k21: error with findloc in lapw0_mpi

ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http

[Wien] New WIEN2k-21.1 version available.

also a new feature using some "CONSTRAINTs", which allows to search for transition states or energy barriers of a reaction. A detailed list of changes can be found at: http/www.wien2k.at/reg_user/updates Best regards Peter Blaha and the WIEN2k team -- Peter Blaha, Inst.f. Materials Chemistr

Re: [Wien] Question about wave function and case.almblm file

___ 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] MPI error

d out that the standard mpirun installation was more stable because the "slurm controller" died too often leading to many random crashes. Anyway, if your system has what is called "tight integration of mpi", it might be necessary. Am 13.04.2021 um 21:47 schrieb leila mo

Re: [Wien] MPI error

Am 12.04.2021 um 20:00 schrieb leila mollabashi: Dear Prof. Peter Blaha and WIEN2k users, Thank you. Now my .machines file is: lapw0:e0591:4 1:e0591:4 1:e0591:4 granularity:1 extrafine:1 I have installed WIEN2k in my user in the cluster. When I use this script “srun --pty /bin/bash

Re: [Wien] MPI error

: ls -als $WIENROOT/lapw0 Does it have execute permission ? If yes, execute lapw0 explicitly: x lapw0 and a second time: lapw0 lapw0.def Am 11.04.2021 um 13:17 schrieb leila mollabashi: Dear Prof. Peter Blaha, Thank you for your guides. You are right. I edited the script and added “source

Re: [Wien] consistent RKmax and sphere size settings

o/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] Pairhess error

/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at __

Re: [Wien] Error in MPI run

rectory    stop error Would you please kindly guide me? Sincerely yours, Leila Mollabashi ___ 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-archi

Re: [Wien] Error in LAPW2

or 3 more calculations (in steps of 2.5) around the minimum. If the energies are not smoothly varying, these calculations are also wrong. -- Post: wien2k version; compiler version Am 27.03.2021 um 15:08 schrieb Peter Blaha: in.tmp is a temporary file in many scripts: g

Re: [Wien] Error in LAPW2

ww.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.tuwi

Re: [Wien] Constraining position in case.inM

x and y,y (or y,z) individually. with regards, On Sat, 27 Mar 2021 at 12:15, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> wrote: Basically the steps are correct. Only for step (4): if min_lapw works well for your case, you may continue. However, remember that the

Re: [Wien] Constraining position in case.inM

@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] Error in parallel LAPW2

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. Materi

Re: [Wien] nband_for_case.inhf

-- -- 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] Error in parallel LAPW2

ve.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] black stripes in band plot

Probably you are using very many k-points. It could be a "tolerance problem." Please try the attached subroutine in SRC_spaghetti. Peter Blaha Dear Prof. Blaha and wien2k users, I just encountered a small but strange problem. There are two black stripes in the background, sp

Re: [Wien] Error in 2nd iteration

-- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at

Re: [Wien] about effective mass

___ 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 for HPC

___ 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] about effective mass

.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] SO+HF calculations

@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at

Re: [Wien] Install Wien2k using oneAPI

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 -- ------- Pet

Re: [Wien] mBJ crash

/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] [SPAM] Re: Forward of moderated message

eyond what is feasible even with supercomputers… But increasing the number of bands may not solve the problem I noticed about the "forrtl: severe (64): input conversion error, unit 10, file Cu3SbS4_nb50_k121212.joint" with kram. Thank you Best, Pascal Le 7 mars 2021 à 20:25, Peter Blaha

Re: [Wien] Forward of moderated message

of these behaviours? Thank you for your time and help, Best regards, Pascal Am 07.03.2021 um 12:48 schrieb wien-boun...@zeus.theochem.tuwien.ac.at: -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43

Re: [Wien] opticcpara crashed for mstar

n.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://ww

Re: [Wien] Running optics with hybrid functional

Fax : +33(0)4 13 55 18 50 Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr> Le 27 févr. 2021 à 15:21, Peter Blaha <mailto:pbl...@theochem.tuwien.ac.at>> a écrit : In the individual steps you are missing the most time consuming step: x hf -p Thus you do

Re: [Wien] Running optics with hybrid functional

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

Re: [Wien] Confusion regarding the convergence of a supercell and the parallel calculation

ien.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://

Re: [Wien] Error in paralel Lapw1

@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

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