Re: [Wien] No job scheduler

Dear Prof. Peter,  Thanks a lot for your reply.  I will try it. Best wishes.  Lawal  Sent from Yahoo Mail on Android On Mon, Jun 5, 2023 at 7:51 AM, Peter Blaha wrote: ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] No job scheduler

Dear All, Please I want to know if it's possible to run calculations on a cluster machine that doesn't have a job scheduler. If yes, please I need a guide on how to do it. Thanks a  lot for your time.  Best wishes.  Lawal Sent from Yahoo Mail on

Re: [Wien] XMCD spectra

I think in case.injoint number of columns should be 7, base on your input in case.inop.  Sent from Yahoo Mail on Android On Sat, May 4, 2019 at 12:15 PM, t...@theochem.tuwien.ac.at wrote: Hi, To which extent do the DFT and experimental spectra differ? Is there still some very vague

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Thanks a lot Prof. Laurence Mark  and Delamora.I will study more and report back if there is any problem. With kind regards. Lawal On Monday, April 29, 2019, 1:27:18 AM GMT+8, Laurence Marks wrote: To generate such a superstructure you need to work out (aided by experiment) the

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

Thanks a lot Prof. Delamora for your reply. Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, just two layers for now. Your response is highly appreciated. Kind regards Lawal On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora wrote: #yiv7308072348 P

[Wien] Need help to generate unit cell for semiconductor heterostructure

Dear Developers and Users, I need your help to generate unit cell of a semiconductor structure of two layers of different materials. Any hint is highly appreciated. Thanks a lot for your time. With kind regards. Lawal ___ Wien mailing list

Re: [Wien] Possible clash between different libiomp5.so library file

.numis.northwestern.edu On Wed, Jan 9, 2019, 23:21 Lawal Mohammed   (0x7fff3cfa7000)        libiomp5.so => /software/intel2015-1/composer_xe_2015.3.187/compiler/lib/intel64/libiomp5.so (0x2b8340b5f000)        libpthread.so.0 => /lib64/libpthread.so.0 (0x2b8340e9f000) 

Re: [Wien] Possible clash between different libiomp5.so library file

o static compilation. Depending upon what compiler your have the options will change; do "ifort --help | more" or "ifort --help > Fort.txt" and read (or gfortran, etc). At least for the non-mpi you can build lapw0 & others without any shared libraries. I have never seen

[Wien] Possible clash between different libiomp5.so library file

Dear Developers and Users, I am facing a problem and need your help.The issue is an error when I submitted a job on cluster machine. The error message is:   Calculating Bismuthtest1 in /home/username/WIEN2k/Bismuthtest1on node5 with PID 21645using WIEN2k_18.2 (Release 17/7/2018) in

Re: [Wien] STM

les differing from 90 degrees ! STM simulations are always a bit of an art, because the quality of the experimental STM images changes a lot with group / time / Am 07.12.2018 um 03:32 schrieb Lawal Mohammed: > Dear Developers and Users, > > I need some advice on using th

Re: [Wien] STM

th the STM mode of lapw5 in cases with angles differing from 90 degrees ! STM simulations are always a bit of an art, because the quality of the experimental STM images changes a lot with group / time / Am 07.12.2018 um 03:32 schrieb Lawal Mohammed: > Dear Developers and Users, >

Re: [Wien] STM

e of lapw5 in cases with angles differing from 90 degrees ! STM simulations are always a bit of an art, because the quality of the experimental STM images changes a lot with group / time / Am 07.12.2018 um 03:32 schrieb Lawal Mohammed: > Dear Developers and Users, > > I need s

Re: [Wien] STM

of lapw5 in cases with angles differing from 90 degrees ! STM simulations are always a bit of an art, because the quality of the experimental STM images changes a lot with group / time / Am 07.12.2018 um 03:32 schrieb Lawal Mohammed: > Dear Developers and Users, > > I need so

[Wien] STM

Dear Developers and Users, I need some advice on using the 3ddens program. My interest is to simulate STM image of a 3D system to compare with our experimental results. My questions are: Whether it's possible for 3D system.What determine the size of the grid points?Do I have to edit any file

Re: [Wien] character plot, crystallography related and min_lapw

Dear Prof. Peter, Thanks a lot. I got it now. With kind regards Lawal On Thursday, October 11, 2018, 3:28:30 PM GMT+8, Peter Blaha wrote: > Thank you very much for your suggestion. Yes, I have tried different > size of heavier plotting but in vain. What I observed was, the program

Re: [Wien] character plot, crystallography related and min_lapw

bert Szent-Gyorgi www.numis.northwestern.edu On Wed, Oct 10, 2018, 6:46 AM Lawal Mohammed wrote: Dear Developers and Users, I need help on these three problems. 1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not

[Wien] character plot, crystallography related and min_lapw

Dear Developers and Users, I need help on these three problems. 1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem?

Re: [Wien] Problem in wien2k17 installation on remote server

016/08/how-to-install-version-2014-of-wien2k.html ]. Also, I cannot remember for sure, but their may have been some siteconfig issues with fftw when parallel compiling in 17.1.  Those problems should however be fixed in WIEN2k 18.2. On 8/23/2018 1:56 AM, Lawal Mohammed wrote: Thank you

Re: [Wien] Problem in wien2k17 installation on remote server

Abo wrote: The SRC_lapw1/compile.msg is fine now. If you don't have lapw0_mpi and lapw2_mpi, you need to check SRC_lapw0/compile.msg and SRC_lapw2/compile.msg, respectively, for errors. On 8/22/2018 8:42 AM, Lawal Mohammed wrote: Dear Gavin, Thank you very much for your help

Re: [Wien] Problem in wien2k17 installation on remote server

he message shows it fails as "-lmkl_lapack" was used instead (in the compiler settings set using ./siteconfig_lapw). On 8/21/2018 7:54 AM, Lawal Mohammed wrote: Dear developers and users, I need help, I got some problems when I tried to compile the wien2k17 remotely on supe

[Wien] Problem in wien2k17 installation on remote server

Dear developers and users, I need help, I got some problems when I tried to compile the wien2k17 remotely on supercomputer, with some error messages during ./siteconfig_lapw.  I need your help to check the attached compile.msg file and advice me on way forward.Furthermore, fine grained parallel

Re: [Wien] Some questions about output files

Probably the note of Prof. Stefaan Cottenier (see chapter 7) @  http://susi.theochem.tuwien.ac.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf will help you for your first question.  Regards. Lawal On Tuesday, May 15, 2018, 10:38:14 AM GMT+8, Gavin Abo wrote:

Re: [Wien] File for vacuum size

easure.html ] or VESTA [http://aims.pratt.duke.edu/sites/aims.pratt.duke.edu/files/HandsOnVesta.pdf (slide 5) , http://jp-minerals.org/vesta/en/features.html ], then maybe could also get the vacuum thickness that way. On 5/1/2018 7:56 AM, Lawal Mohammed wrote: Dear Developers and

[Wien] File for vacuum size

Dear Developers and Users, I need your help on this. It is known that, one can use x supercell or structeditor to create a surface or a cluster etc. Please, which file to look for information on the vacuum thickness of the case.struct? Thanks a lot for your time. Best regards Lawal

Re: [Wien] AFM calculations

lf: Do a spin and non-spinpolarized calculationfor O2 (in 2 directories) with otherwise identical parameters. Which energy is lower ? Am 24.04.2018 um 05:19 schrieb Lawal Mohammed: > Dear Prof. Peter, > > Thanks a lot for the explanation. I have another question in this regard. > Ple

Re: [Wien] AFM calculations

p_lapw (takes twice as much cpu time, but is "simpler"). With SO you must use runsp. runafm does not support spin-orbit. Am 20.04.2018 um 13:24 schrieb Lawal Mohammed: > Dear respected Developers and Users, > > I am trying to understand how to do AFM calculations with SO

Re: [Wien] Optic

Dear Dr. Alias, Thank you very much for the explanation. Please what really cause these excitations since we're dealing with the ground state properties?  Any comment in this regard is highly appreciated. Lawal Mohammed From: Elias Assmann <elias.assm...@gmail.com> To: A Mailin

[Wien] Optic

bring about the optical excitations that allow determination of some optical properties? Thanks in advance With Kind regards Lawal Mohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo

Re: [Wien] Factroization Error in Boltztrap

.html   http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11759.html    Lawal Mohammed You do not really understand something until you can explain it to your grandmother. Albert Einstein On Saturday, June 20, 2015 6:18 AM, Abdul Jalil jalila...@gmail.com wrote: Hello

Re: [Wien] Symmetry related

Dear Dr. Víctor Luaña, Thanks so much for the explanation. Kind regards Lawal Mohammed On Saturday, May 2, 2015 5:10 PM, Víctor Luaña Cabal vic...@fluor.quimica.uniovi.es wrote: On Sat, May 02, 2015 at 08:25:25AM +, Lawal Mohammed wrote: Dear Developers and Users  Please what

[Wien] Fw: NN error during initialization

Dear All,I am forwarding this message on behalf of my colleague, who tried without success to get his question answered. Thank you. Kind regards Lawal Mohammed On Thursday, March 19, 2015 6:24 PM, Auwalu Musa auwalu_m...@yahoo.co.uk wrote: On Monday, 16 March 2015, 15:18

[Wien] structeditor

Dear Developers and Users; I have some problems and I need your help. (1) I am trying to make a replacement on interstitial sites of a given crystal system. But, it looks like the atomic ID in xcrysden doesn't represent the atomic index (ind) in the readme.txt of the structeditor. If I am right

Re: [Wien] triclinic optimization

it. With kind regards Lawal Mohammed On Sunday, April 13, 2014 11:01 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: You cannot optimize all 6 lattice parameters (a,b,c,,alpha,beta,gamma) with wien2k (in a reasonable time). Am 13.04.2014 09:25, schrieb Lawal Mohammed: Dear Developers and Users

[Wien] triclinic optimization

Dear Developers and Users, I am trying to optimize lattice parameters for a triclinic crystal system, but there is no option for triclinic in the optimizer. Any hint in this regard is appreciated. Kind regards Lawal Mohammed ___ Wien mailing list Wien

[Wien] structeditor

/bin export OCTAVE_EXEC_PATH=${PATH}:: export OCTAVE_PATH=${STRUCTEDIT_PATH}:: So, I assume that my  octave environment variables are updated. However, I don't know how to adjust options in make.inc file and run install script? Always appreciating your help. Kind regards Lawal Mohammed

Re: [Wien] structeditor

Dear Robert, Sir,  Thank you for your help. Yes it works, I will start practising the examples.  Kind regards Lawal Mohammed On Friday, March 28, 2014 3:34 PM, Robert Laskowski rol...@ihpc.a-star.edu.sg wrote: Hi,   I think the install script did it for you. Go to any of your case

[Wien] Error in lapw2 during DOS

Unknown Unknown 0.441u 0.025s 0:00.46 100.0%0+0k 0+3424io 0pf+0w error: command /home/mohammed/WIEN2K/lapw2 lapw2.def failed We need help from you to overcome this problem. With best regards Lawal Mohammed ___ Wien mailing list Wien

Re: [Wien] find minimum

Dear Gavin Abo, Sir, In line with the discussion above, I got when I plot E vs c/a the following Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 a1                    1.000 a2                0.000    1.000 a3                    -0.761   -0.000    1.000 a4                    -0.000  

[Wien] pseudo convergence

Dear Developers and Users, Please, how can I know that the mBJ cycle stops at fake convergence? Any response is appreciated. With regards Mohammed Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Need help

,Iran Tel:+98-571-4003155 Fax:+98-571-4411161 Academic email:rahn...@hsu.ac.ir On Wednesday, January 8, 2014 8:46 AM, Lawal Mohammed mohammedlawa...@yahoo.com wrote: Dear Developers and users, I have got a problem. I am using wien2k 11 version. I don't know where to locate rhomb_in5 program

[Wien] Need help

Dear Developers and users, I have got a problem. I am using wien2k 11 version. I don't know where to locate rhomb_in5 program in w2web. Can someone please help on how to use the program?   Regards Lawal ___ Wien mailing list

[Wien] installation issues

Dear users and developers We are having problems with two of our systems, and couldn't figure out what is wrong. Even after checking the mailing list.  1- We couldn't plot our output using rhoplot, For example, when we try  electron density plots for TiC, there was no visual. However, it

Re: [Wien] installation issues

) on how to install these for your systems. On 10/18/2013 12:27 AM, Lawal Mohammed wrote: Dear users and developers We are having problems with two of our systems, and couldn't figure out what is wrong. Even after checking the mailing list.  1- We couldn't plot our output using rhoplot

Re: [Wien] (no subject)

, but the problem might be too large basis set due to unphysically small spheres,. On 10/14/2013 06:57 AM, Lawal Mohammed wrote: Dear users and developers, I am a new user trying to initialize calculation for a (20 atoms) in unit cell (a sulfide material) with a Pnma (No.62) spacegroup

[Wien] Need assistance

Dear Wien2k Community, I am a new user of Wien2k code. I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential