[Wien] Install Wien2k using oneAPI

-- Riyajul Islam National Institute of Technology Nagaland ___ 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

Re: [Wien] LAPW1 error

ailing list. > > > -- > *From:* Wien on behalf of > Riyajul Islam > *Sent:* Sunday, October 4, 2020 4:25 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] LAPW1 error > > I have tried many times in new directories. Most pr

Re: [Wien] LAPW1 error

.0001 -cc 0.0001 -NI > the calculation finishes properly. > Is it really not working if you follow this same procedure in a new > directory? > If not, maybe there is a problem/bug with your installed Scalapack/LAPACK > library? > > > From: Wien on behalf of Riyajul > Islam >

Re: [Wien] LAPW1 error

st one or not? > Is it crashing also in non-parallel calculation? > Which WIEN2k version are you using? > > One remark: > This second structure corresponds to FeNi, while the first one was for > Fe2Ni. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, Octob

Re: [Wien] LAPW1 error

and that you executed, etc. > Besides, are you sure that your structure is correct? It corresponds to > Fe2Ni, which seems very odd. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 10:26 AM > To: A Mailing list for WIEN2k users > Subject:

[Wien] LAPW1 error

attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India FeNi.in1 Description: Binary data FeNi.struct Description

[Wien] Error in LAPW2

failed > stop error The *uplapw2.error* file contains this 'LAPW2' - can't open unit: 30 'LAPW2' -filename: Fe3O4.energyup_1 ** testerror: Error in Parallel LAPW2 Kindly suggest me some solution for this issue. With regards -- Riyajul Islam Ph.D Scholar National Instit

Re: [Wien] x symmetso error

ropy) > > Best regards > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > Am 2019-12-16 10:48, schrieb Riyajul Islam: > > Dear Wien2k users

[Wien] x symmetso error

Unknown 0.6u 0.0s 0:00.71 100.0% 0+0k 0+42368io 0pf+0w error: command /home/edison/Wien2k19.1/symmetso upsymmetso.def failed Here I'm also attaching the structure file. Kindly help me solve this problem. Kind regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland

[Wien] Query about .machine file

Dear Wien2k users, Previously I was running Wien2k on a serial mode. Now I tried to running jobs on a parallel mode. I have a 16 core system with Xeon(R) CPU E5-2683 v4 processor and RAM of 32gb. How do modify the .machine file for faster performance? Best regards -- Riyajul Islam

Re: [Wien] FFTW compiling

during initialization also so structure file seem fine. Is there any parameter I have to change to solve this? Kind regards, Riyajul Islam On Wed, 3 Jul 2019 at 19:09, Gavin Abo wrote: > The problem might be with the FFTW-LIBS. In the steps at [1], it looks > like it set to "lib"

Re: [Wien] FFTW compiling

gt; with distribution as well), unless you are on some enterprise systemwith > legacy fftw version. > > Best regards > Pavel > > On Wed, 2019-07-03 at 14:57 +0530, Riyajul Islam wrote: > > Hellow wien2k users, > > I am facing a problem in compiling F

[Wien] FFTW compiling

in mailing list. the current settings for FFTW is F FFTW options:-DFFTW3 -I/home/edison1/fftw3/include FFTW-LIBS: -L/home/edison1/fftw3/lib64 -lfftw3 FFTW-PLIBS: NOT FOUND! How can I solve this issue? Regards

Re: [Wien] Effect of spin-orbit coupling on half metal

2019 at 15:26, Riyajul Islam wrote: > Thank you for your response, Prof. Gerhard. In my SOC calculation for > MnFe2O4 with GGA, the band structure is quite different than the DOS. Here > I have attached both the figures. I would like to know whether it is > possible to get this kind o

[Wien] Effect of spin-orbit coupling on half metal

on half metals? Thanking you in advance -- Riyajul Islam Research Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

Re: [Wien] Error in spin orbit coupling

s like the initso_lapw, > lapwsopara_lapw, SRC_lapw0, SRC_lapw1, SRC_lapw2, SRC_lapwso, and > SRC_symmetso. > On 11/16/2018 4:40 AM, Riyajul Islam wrote: > > Dear Wien2k users, I am working on MnFe2O4 cubic structure on wien version > 17.1 with OS centos7. During initso_lapw I am g

[Wien] Error in spin orbit coupling

:01.20 35.0% 0+0k 0+23704io 0pf+0w error: command /home/dipraj/wien2k/symmetso upsymmetso.def failed Please help me solving this issue. Thanking you -- Riyajul Islam Research Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India

Re: [Wien] SCF is not converging for DFT+U calculations

; lead to an insulator, while plain GGA still gives a metal. > > Without details one cannot help. > I'd try: > > rm *.broy* > runsp > > > > On 11/5/18 9:29 AM, Riyajul Islam wrote: > > Dear Wien2k users, > > I am working on MnFe2O4 cubic structure on wien vers

[Wien] SCF is not converging for DFT+U calculations

. So what can I do to make it converge? Thanking you -- Riyajul Islam Research Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] Surface adsorption

obody else has thought", Albert Szent-Gyorgi >> www.numis.northwestern.edu >> >> On Mon, Sep 24, 2018, 7:50 AM Riyajul Islam wrote: >> >>> But how to make the structure file for this using Wien2k. >>> >>> On Mon, 24 Sep 2018, 6:15 pm Lauren

Re: [Wien] Surface adsorption

thors violate undergraduate chemistry and/or have > nonsense structures. > > _ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On M

Re: [Wien] Surface adsorption

Thank you in advance Riyajul Islam On Mon, 24 Sep 2018, 6:07 pm Riyajul Islam, wrote: > Dear Wien2k users, > How to put a molecule or an atom on the surface of an structure for > surface adsorption study? > ___ Wien maili

Re: [Wien] Regarding supercell

> > If you replace the Mn atoms "randomly" (splitting multiplicities of 2 into > 2x1), you will get something different. > > On 07/12/2018 04:02 PM, Riyajul Islam wrote: >> >> It worked when I made 1x1x1 supercell and replaced 1 Mn atom with Ca >> &

Re: [Wien] Regarding supercell

It worked when I made 1x1x1 supercell and replaced 1 Mn atom with Ca On Thu, 12 Jul 2018, 7:30 pm Riyajul Islam, wrote: > I did change some atoms. First I made supercell of MnFe2O4 then I replaced > Mn with Ca. > > On Thu, 12 Jul 2018, 7:28 pm Laurence Marks, > wrote: > &

Re: [Wien] Regarding supercell

I did change some atoms. First I made supercell of MnFe2O4 then I replaced Mn with Ca. On Thu, 12 Jul 2018, 7:28 pm Laurence Marks, wrote: > As was mentioned before, the cell you have is Pmma. If you want a 2x2x2 >> supercell, you need to change just one atom and/or break symmetry. >> >> N.B.,

Re: [Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

When I run x symmetry I get the same error as I mentioned earlier. On 12 July 2018 at 18:42, Riyajul Islam wrote: > On 12 July 2018 at 18:40, Riyajul Islam wrote: >> On 12 July 2018 at 18:40, Riyajul Islam wrote: >>> On 12 July 2018 at 18:39, Riyajul Islam wrote: >>>

Re: [Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

On 12 July 2018 at 18:40, Riyajul Islam wrote: > On 12 July 2018 at 18:39, Riyajul Islam wrote: >> On 12 July 2018 at 18:36, Riyajul Islam wrote: >>> These are the structure files. I'm still having the same problem in >>> symmetry. >>> >>&g

Re: [Wien] [SPAM?] Re: [SPAM?] Re: Regarding supercell

On 12 July 2018 at 18:36, Riyajul Islam wrote: > These are the structure files. I'm still having the same problem in symmetry. > > On 12 July 2018 at 07:01, Gavin Abo wrote: >> The FAQ page [ >> http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says you &g

Re: [Wien] [SPAM?] Re: Regarding supercell

> On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam > wrote: > >> Dear Wien2k users, >> I want create a 2x2x2 supercell of an orthorombic structure. >> Aftercreating the supercell I copied case_super.struct to case.struct >> the ran x nn wich gave me another structur

[Wien] Regarding supercell

on the same structure by creating 1x1x1 supercell which ran quiet well. Kindly help me solve this problem Thanking you, Riyajul Islam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] Spaghetti error

-points read in case.vector= 101 error in input: iprtf shall be <= 3 0.130u 0.011s 0:00.14 100.0% 0+0k 0+1416io 0pf+0w Can anyone suggest me a solution for this issue? Thanking you, Riyajul Islam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac

Re: [Wien] Problems when trying to plot E vs c/a

ytical Chemistry > 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 > Riyajul Islam

Re: [Wien] Problems when trying to plot E vs c/a

I also have the same problem with E vs c/a plot. Then when I replace optimize.pl your attached one the I get an error Failed to exec /home/dipraj/wien2k/SRC_w2web/htdocs/exec/optimize.pl : Permission denied On 17 May 2018 at 17:00, Fecher, Gerhard wrote: > Hallo Peter, >

Re: [Wien] Fe3O4 run scf ROTDEF error

> and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von > Riyajul Islam [riyaju...@gmail.com] > Gesendet: Donnerstag, 10. Mai 2018 15:58 > An: A Mailing list for WIEN2k users > Betreff

Re: [Wien] Fe3O4 run scf ROTDEF error

versity > 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 > Riyajul Islam [riyaju...@gmail.com] > Gesendet: Donnerstag, 10.

Re: [Wien] Fe3O4 run scf ROTDEF error

= > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________ > Von: Wien [wien-boun..

Re: [Wien] Fe3O4 run scf ROTDEF error

Fe3O4.outputs Description: Binary 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] Fe3O4 run scf ROTDEF error

0. 16 B 43 On 9 May 2018 at 16:38, Riyajul Islam <riyaju...@gmail.com> wrote: > Here I am attaching my case.struct and case.outputs files. I have checked > but did not find anything. I will be grateful if someone can go through > these files and point out the problems. &

[Wien] Fe3O4 run scf ROTDEF error

' - for jatom, index 3 9 'ROTDEF' - atomposition of jatom 0.2552000 0.2552000 0.2552000 'ROTDEF' - atomposition of index 0.7448000 0.5052000 0.5052000 Please help me with this issue. Thanking you Riyajul Islam ___ Wien mailing list Wien

Re: [Wien] TiC band structure error

I have faced the same problem. Try to run x lapw1 -band -p. Good luck On Wed, 2 May 2018, 4:16 pm Karel Vyborny, wrote: > Is it really > > user@computername:~$ x lapw1 -band -up > > what you are running when the error appears? No other switches? > > Cheers, > > Karel > > > ---

Re: [Wien] (no subject)

; Hi, > > If a system doesn't have inversion symmetry then you need to add -c switch. > Try, ' x lapw1 - c -band'. > > > best, > Fhokrul > -- > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > Riyajul Islam

[Wien] (no subject)

lapw1.def failed Please help me with this issue and kindly give me a solution for it. Thanks Riyajul Islam NIT Nagaland ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST