Re: [Wien] Problem with dielectric function

Dear Prof. P. Blaha, Thank you for your reply I followed your recommendation and found casefile with a column of zero values with commas instead of points for numbers. the problem is with ddjoint-updn and more precisely the command: awk '{printf("%18.8E\n",$1)}' which can be replaced by ; awk -F'

Re: [Wien] Problem with dielectric function

Ok. Next, you must look into the generated files. case.output1up/dn are there eigenvalues listed ? case.scf2up/dn Ef and band ranges listed ? case.outputopup/dn any errors, NaN, ... $SCRATCH/case.symmaup/dn non-zero matrix elements ? case.jointup/dnat energies above

Re: [Wien] Problem with dielectric function

Dear Prof. P. Blaha, emax =2.5 Ry was chosen 3000 Kpoints here are the steps followed emax =2.5 Ry was chosen x lapw1 -up/dn -p x lapw2 -fermi -up/dn -p x optic -up/dn -p x joint -up/dn -p adjoint-updan (YPdAs.joint has been created adding up+dn) x kram Sincerely Le ven. 22 mars 2024 à 02:01,

Re: [Wien] Problem with dielectric function

You did not specify the steps for the optics. Did you increase EMAX in case.in1 ??? Did you add spin-up and dn contributions after joint (see UG) ? Am 22.03.2024 um 02:01 schrieb Hamza BFA: Hi, after an optical calculation of a narrow gap semiconductor with PBEsol functional, I obtained a

[Wien] Problem with dielectric function

Hi, after an optical calculation of a narrow gap semiconductor with PBEsol functional, I obtained a zero imaginary part and a constant real part (equal to 1) of the dielectric function. More details : 23.2 version init -prec 2 -numk 1500 -nohdlo -sp -b runsp -p -ec 0.1 input files are in

Re: [Wien] Problem in All compilation

You have error in almost all programs, also in thos which do not use fftw. You need to look directly into compile.msg to get more info about your problem. Am 16.11.2023 um 02:52 schrieb Shahid Mahmood Chaudhry via Wien: Dear Sir Where is the problem and how to solve it Ubuntu 23.1 Wien2k

Re: [Wien] Problem in All compilation

Thanks Professor try to resolve according to your suggestion From: Wien on behalf of Gavin Abo Sent: Thursday, November 16, 2023 5:53:33 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem in All compilation It looks like it tells you exactly

Re: [Wien] Problem in All compilation

It looks like it tells you exactly what is wrong as it has: SRC_3ddens/compile.msg:Fatal Error: Cannot open included file ‘fftw3.f03’ That error is likely from a file permissions problem.  Typically, both fftw3 and WIEN2k are installed as a user.  It could be caused by fftw-3.3.10.tar.gz

[Wien] Problem in All compilation

Dear Sir Where is the problem and how to solve it Ubuntu 23.1 Wien2k 23.2 Libxc Openblas fftw3 gfortran compiler Compile time errors (if any) were: SRC_3ddens/compile.msg:Fatal Error: Cannot open included file ‘fftw3.f03’ SRC_3ddens/compile.msg:make: *** [Makefile:84: fft_modules.o]

Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation

Thanks for the help. I will try it. El mar, 5 sept 2023 a la(s) 00:12, Peter Blaha (peter.bl...@tuwien.ac.at) escribió: > In addition to what Jan already answered: > > > I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3, > > 6.2.0-31-generic Linux Kernel, OpenMP and

Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation

In addition to what Jan already answered: I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3, 6.2.0-31-generic Linux Kernel, OpenMP and gfortran+openblas because according to the user guide (section 11.1.1) FFTW3, ELPA and LIBXC will most probably work only with gfortran and

Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation

Dear Ecker Márquez, I believe that 'libiomp5.so' is Intel's version of the OMP library. At least on my system it is located in the '/opt/intel/oneapi' directory. Since you compiled WIEN2k with gfortran, possibly this executable was compiled on another system with ifort and the required

[Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation

Dear Professor Peter Blaha and list members, I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3, 6.2.0-31-generic Linux Kernel, OpenMP and gfortran+openblas because according to the user guide (section 11.1.1) FFTW3, ELPA and LIBXC will most probably work only with gfortran and not

Re: [Wien] problem in uploading cif file

Ok i will try. Thankyou On Fri, 19 May, 2023, 12:12 pm Gavin Abo, wrote: > Have you tried installing the perl CGI package? > > For example, > > Fedora [1]: yum install perl-CGI > > Ubuntu [2]: sudo apt install libcgi-pm-perl > > [1] >

Re: [Wien] problem in uploading cif file

Have you tried installing the perl CGI package? For example, Fedora [1]: yum install perl-CGI Ubuntu [2]: sudo apt install libcgi-pm-perl [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09575.html [2] https://finisky.github.io/2020/09/01/perlcgi.en/ On 5/18/2023 11:38

[Wien] problem in uploading cif file

Dear team, when i try to upload cif file for structure generation, getting this error. Can you please tell me anything need to get installed.Thankyou Can't locate CGI.pm in @INC (you may need to install the CGI module) (@INC contains: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.34.0

Re: [Wien] Problem running fold2bloch interface with wien2k_17

Laurence Marks > Sent: Sunday, April 23, 2023 10:27 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Problem running fold2bloch interface with wien2k_17 > > A question out of curiosity. When you are comparing the Matlab and Octave > versions, are you using mkl

Re: [Wien] Problem running fold2bloch interface with wien2k_17

o GitHub. > > Thank you once again > Oleg > > > -Original Message- > > From: Wien On Behalf Of > > Gavin Abo > > Sent: Wednesday, April 19, 2023 1:04 AM > > To: wien@zeus.theochem.tuwien.ac.at > > Subject: Re: [Wien] Problem run

Re: [Wien] Problem running fold2bloch interface with wien2k_17

M > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] Problem running fold2bloch interface with wien2k_17 > > Dear Oleg, > > The tutorial 1 at: > > https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of- > Hydrogen-atoms > > It has: > > > ~/fold2

Re: [Wien] Problem running fold2bloch interface with wien2k_17

t the old format "~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2", so we can go back and change the documentation where possible. -Original Message- From: Wien On Behalf Of DibyaR Prakash Sent: Tuesday, April 18, 2023 10:29 AM To:wien@zeus.theochem.tuwien.ac.at Subject: [Wi

Re: [Wien] Problem running fold2bloch interface with wien2k_17

n go back and change the documentation where possible. > -Original Message- > From: Wien On Behalf Of > DibyaR Prakash > Sent: Tuesday, April 18, 2023 10:29 AM > To: wien@zeus.theochem.tuwien.ac.at > Subject: [Wien] Problem running fold2bloch interface with wien2k_17 > &

[Wien] Problem running fold2bloch interface with wien2k_17

Dear Wien2K users, I have a problem running fold2boch command . I install fold2bloch program using make command. fold2bloch excitable is generated. However when I run the tutorial. # ~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2 I got the following error, ** **

Re: [Wien] problem in compiling mstar with gfortran

Dear Halim, it seems that something is wrong with 'lmkl_gf_lp64'. I did a test and compiled with GNU FORTRAN first with correct settings: (base) [rubel@gra-login1 mstar]$ make veryclean rm -f *.o *.mod *.MOD rm -f *~ (base) [rubel@gra-login1 mstar]$ make gfortran

Re: [Wien] problem in compiling mstar with gfortran

Dear All, I noticed, that in recent verions of Linux Mint (>20) and Ubuntu there are mkl libs  in their repositories (see apt search mkl) and are perfectly usable with gfortran, and are faster and less problematic than openblas, sincerely Jerzy Goraus On 27.01.2023 10:07, Peter Blaha

Re: [Wien] problem in compiling mstar with gfortran

The missing routine is part of blas/lapack libraries. I very much doubt that you can link mkl routines with gfortran, at least it does not make sense (if you have the mkl, you should also have ifort). Instead you should link with the same library what you used for lapw1, It should be an

[Wien] problem in compiling mstar with gfortran

Dear Professors, I would like to compute the effective mass and tried to compile the software mstar in combination with wien2 kby using gfortran,  which is provided by Prof Oleg Rubel. I have read through the mailing list and Prof Oleg mentioned that Prof Peter Blaha, compiled the code with

Re: [Wien] Problem in elastic properties

As seen in past posts [1-3], those "Mult not equal" and "ityp not equal" errors typically can be solved by answering y to do you want to use the new .struct_nn file.  For example: -> DO YOU WANT TO USE THE NEW tetra.struct_nn file (y/n) y However, after answering y to take .struct_nn as

[Wien] Problem in elastic properties

Dear SIr/Ma'am Greetings! During running tetra calculations in elastic properties, i am getting following error: Use old or new scheme (o/N) n specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 23.555334420 iix,iiy,iiz 3 3 5

Re: [Wien] Problem with sbatch job

Problem is solved as I forgot to source bashrc. Thankyou On Mon, 16 May, 2022, 12:25 pm Neeraj Kulhari, < neerajkulhari041...@gmail.com> wrote: > Dear Team, > I am working with WIEN2k on HPC. While I am running commands on the > terminal it is working fine. But when I am submitting the job

[Wien] Problem with sbatch job

Dear Team, I am working with WIEN2k on HPC. While I am running commands on the terminal it is working fine. But when I am submitting the job script, I am getting pbe.scf but it just contains commands used for running lapw. I am pasting my job script. I am stuck with that. Thanks and regards

Re: [Wien] Problem with fold2Bloch in real calculations

@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem with fold2Bloch in real calculations Dear Oleg, Thanks a lot, it's working perfectly now in -r mode. However, I still have a problem with spin-orbit calculations, namely the message "allocatable array is already allocated" when

Re: [Wien] Problem with fold2Bloch in real calculations

@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem with fold2Bloch in real calculations Dear Oleg, Thanks a lot, it's working perfectly now in -r mode. However, I still have a problem with spin-orbit calculations, namely the message "allocatable array is already allocated" when processing th

Re: [Wien] Problem with fold2Bloch in real calculations

supercell? Best regards Oleg From: Wien on behalf of Rubel, Oleg Sent: Tuesday, January 11, 2022 18:44 To:wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem with fold2Bloch in real calculations Dear Veronique, the [-r] option is not m

Re: [Wien] Problem with fold2Bloch in real calculations

: Tuesday, January 11, 2022 18:44 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem with fold2Bloch in real calculations Dear Veronique, the [-r] option is not much tested (if tested at all). The main reason is that typical supercells with disorder have a low symmetry. I do

Re: [Wien] Problem with fold2Bloch in real calculations

: Tuesday, January 11, 2022 10:22 To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem with fold2Bloch in real calculations Dear Oleg, It's not happening with only one case. I've tried it for the very simple FeSe (attached case), trying to unfold with 2:2:1, but also for Sr2IrO4 or SrIrO3

[Wien] Problem with fold2Bloch in real calculations

Dear Oleg, It's not happening with only one case. I've tried it for the very simple FeSe (attached case), trying to unfold with 2:2:1, but also for Sr2IrO4 or SrIrO3 (the case I'm interested in at the moment, also attached) or your examples. Everything works fine in complex mode, but not with

Re: [Wien] Problem with fold2Bloch in real calculations

Dear Véroniqu, thank you for sharing your experience! It would help to get a sample structure file and enough details to recreate the problematic case on my end. Thank you Oleg On Jan 11, 2022, at 07:35, Véronique BROUET wrote: Dear users, I have recently

[Wien] Problem with fold2Bloch in real calculations

Dear users, I have recently installed the fold2Bloch procedure from Oleg Rubel and it works beautifully for complex calculations. Thanks a lot for this procedure ! However, I have a problem when using a real case. I systematically get an error message at the processing of the first k point

Re: [Wien] Problem for the bandstructure with PBE+SOC

== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 8. September 2021 19:40 An

Re: [Wien] Problem for the bandstructure with PBE+SOC

ftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 8. September 2021 19:40 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Problem for the bandstructure with PBE+SOC I calculated IrO2 as an example with WIEN2k 19.1 "run -so" and when I calculated the bands using t

Re: [Wien] Problem for the bandstructure with PBE+SOC

Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Mittwoch, 8. September 2021 19:40 An: A Mailing list for WIEN2k users Be

Re: [Wien] Problem for the bandstructure with PBE+SOC

De: Wien en nombre de Peter Blaha Enviado: sábado, 5 de junio de 2021 05:06 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE suc

[Wien] Problem understanding number of electrons

Hi Wien2k experts , I am working with CoGe (Bulk), while doing virtual crystal approximation. i need to change NE in case.in2c file.In case.in2c file it has 116 electrons.I am unable to understand how software count it 116 electrons.For 27(Co)+32(Ge) *4 = 236 (since structure has 4 multiplicity

Re: [Wien] Problem understanding number of electrons

Hi, NE in case.in2(c) does not include the core electrons. In case.inc or case.scf you can see what are the core electrons.? From: Wien on behalf of BUSHRA SABIR Sent: Monday, June 21, 2021 8:11 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem

Re: [Wien] Problem for the bandstructure with PBE+SOC

Thank you Prof. Blaha and Prof. Marks!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Problem for the bandstructure with PBE+SOC

When you are doing the "-band" part, where is the lapwso? Look at how runsp -so is running, and please think about it carefully. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi

Re: [Wien] Problem for the bandstructure with PBE+SOC

I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE successfully from wien2k 19.1. I have followed steps below to calculate the bandstructure with PBE+SOC (in a seperate directory): 1) Initialization has been done in batch mode (with init_lapw) 2) run_lapw -p 3) save_lapw

Re: [Wien] Problem for the bandstructure with PBE+SOC

Dear experts and users, I have attached the file for te bandstructure below. Any suggestion is highly appreciated!! On Sat, 5 Jun 2021 at 13:45, Anupriya Nyayban wrote: > Dear experts and users, > > I have attached the file for te bandstructure below. > > Any suggestion is highly

[Wien] Problem for the bandstructure with PBE+SOC

Dear experts and users, I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE successfully from wien2k 19.1. I have followed steps below to calculate the bandstructure with PBE+SOC (in a seperate directory): 1) Initialization has been done in batch mode (with init_lapw) 2)

Re: [Wien] Problem faced during elastic calculation

Thank you so much sir ! On Fri, Jan 8, 2021 at 10:22 PM Peter Blaha wrote: > Most likely the tetragonal distortion splits some atoms. > Therefore tetra.inst does not fit tetra.struct > > Remove tetra.inst (rm tetra.inst) > > and initialize again. > > Am 08.01.2021 um 06:52 schrieb upasana

Re: [Wien] Problem faced during elastic calculation

08.01.2021 09:52, upasana chauhan wrote: I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2

Re: [Wien] Problem faced during elastic calculation

Most likely the tetragonal distortion splits some atoms. Therefore tetra.inst does not fit tetra.struct Remove tetra.inst (rm tetra.inst) and initialize again. Am 08.01.2021 um 06:52 schrieb upasana chauhan: Dear users, Greetings ! I was doing elastic calculations for cubic structure. I

[Wien] Problem faced during elastic calculation

Dear users, Greetings ! I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007

Re: [Wien] Problem faced during elastic constant calculation using Elast package.

Thank you sir On Sat, Sep 19, 2020 at 7:54 PM Gavin Abo wrote: > It is likely that you have to follow the previous advice in the mailing > list archive regarding those WARNING by running (for example, see [1-3]): > > x nn > cp case.struct_nn case.struct > > > [1] >

Re: [Wien] Problem faced during elastic constant calculation using Elast package.

It is likely that you have to follow the previous advice in the mailing list archive regarding those WARNING by running (for example, see [1-3]): x nn cp case.struct_nn case.struct [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html [2]

[Wien] Problem faced during elastic constant calculation using Elast package.

Dear Users, Greetings! I am working on the calculation of elastic constants by using Elast (for cubic) package. The eos.job and rhomb.job runs smoothly but as I enter parameters to set rmt for tetra, I have faced an error.

Re: [Wien] Problem faced during elastic constant calculation using IReleat

change into: cd /home/Wien2k/Wien2k_19.1/SRC_IRelast/script-elastic/ and issue: chmod +x * (you need to be the "owner" of these files) Am 24.06.2020 um 18:41 schrieb AJAY SINGH VERMA: Dear Sir, I am working on the calculation of elastic constants by using IRelast and elast (for Cubic). I

[Wien] Problem faced during elastic constant calculation using IReleat

Dear Sir, I am working on the calculation of elastic constants by using IRelast and elast (for Cubic). I get all elastic constants by elast package available in Wien2k but when i use IRelast for the calculation i got following msg. bash:

Re: [Wien] Problem in x-optic

Thank you so much sir. Now it is working fine. Best Regards On Sun, Feb 16, 2020 at 12:33 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Sir, > Last time when I was calculation optical properties using hf potential > then i got some error. Then Peter Blaha sir suggested

Re: [Wien] Problem in x-optic

I'm using the WIEN2k 19.1 opticpara_lapw file that fixed the hf bug that Prof. Blaha sent to mailing list on November 14, 2019 [1].  The / is there in Prof. Blaha's fixed opticpara_lapw file. Using the file you sent with / not there, I get the errors that you report. cat: .case.symmat_1: No

Re: [Wien] Problem in x-optic

Dear Sir, Last time when I was calculation optical properties using hf potential then i got some error. Then Peter Blaha sir suggested to remove that /. And problem was solved by doing this. Thats why this / is not here. Best Regards On Sat, Feb 15, 2020 at 11:52 PM Peeyush kumar kamlesh <

Re: [Wien] Problem in x-optic

There is an error in your opticpara_lapw script. The "/" that should be at the end of about line 42 before the "#" is missing. It should be: set scratch=`echo $SCRATCH  | sed -e 's/\/$//'`/ # we are afraid However, you have: if ( $?SCRATCH && $SCRATCH != '') then   set scratch=`echo

Re: [Wien] Problem in x-optic

Dear Gavin Sir, opticpara_lapw file is as follows: #!/bin/tcsh -f # # Run optic in parallel mode # # $Author: M.Lee $ # touch .lock_ foreach i (.lock_*) rm $i end onintr exit set name = $0 set bin = $name:h #default directory for WIEN-executables if !(-d $bin) set bin = . set

Re: [Wien] Problem in x-optic

Dear Gavin Sir, 1. I tried with opticpara_lapw.patch but problem is still same. 2. w2web output has .case.symmat_1 file. 3. in .bashrc file SCRATCH is set to ./ 4. I am using parallel calculation and my .machine file is as follows: # 100:localhost 100:localhost 100:localhost 100:localhost

Re: [Wien] Problem in x-optic

Thank you Gavin Sir and Laurence Marks sir, I will try to do it as per your instructions. Then I will tell you. On Sat, Feb 15, 2020 at 7:34 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com>

Re: [Wien] Problem in x-optic

If you are not using the WIEN2k 19.1 patches to opticpara_lapw and joint.f, refer to the README at [1], you may want to try them to see if they improve the behavior. Your optic.def file has: ./case.symmat It looks like your w2web output has: cat: .case.symmat_1: No such file or directory

Re: [Wien] Problem in x-optic

What is the name of the directory, i.e. do "pwd"? Why are you using the same name? I really do not understand your response! --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On

Re: [Wien] Problem in x-optic

Dear Laurence Marks Sir, Thank you so much for replying to my email. And I am sorry for providing the different name of directory, it is my fault. But the name of directory in wien2k is same for all

Re: [Wien] Problem in x-optic

Wien2k is setup so that the name of the directory you are using, what we call the "case", provides information about the specific problem. For example, if one is performing calculations on titanium carbide, the standard approach would be to use "TiC" for the name of the directory. Then TiC.struct

Re: [Wien] Problem in x-optic

Sir, Greetings! Problem still exists. Error is appearing during running JOINT. Details of optic.def file as follows: 4, './case.mommat2' , 'UNKNOWN', 'FORMATTED', 0 5, 'case.inop' , 'OLD', 'FORMATTED', 0 6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0 3, './case.symmat' , 'UNKNOWN',

Re: [Wien] Problem in x-optic

Dear Blaha Sir, When I run JOINT it is showing following error: 'JOINT' - can't open unit: 3 'JOINT' - filename: ./KScC.symmat 'JOINT' - status: OLD form: FORMATTED Best Regards On Fri, Feb 14, 2020 at 12:07 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: >

Re: [Wien] Problem in x-optic

Dear Sir, Thank you so much for you kind reply. I did not try joint. If it looks OK then i can try for joint and kram. On Thu, Feb 13, 2020 at 11:42 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Blaha Sir and Gavin Sir, > I am using WIEN2k_19.1. I read the previous

Re: [Wien] Problem in x-optic

I guess there is NO error. Did you try and continue with joint ??? It was only lazyness in the script, that it would try to combine files even if they don't exist because of your input options. I guess the latest WIeN2k has this fixed. Am 13.02.2020 um 19:12 schrieb Peeyush kumar kamlesh:

Re: [Wien] Problem in x-optic

At a minimum do "cat *.error" and read this information. Also look in case.dayfile at the end, and the optics output file. Maybe someone can guess, but currently there is no information for a reasonable guess. On Thu, Feb 13, 2020 at 12:12 PM Peeyush kumar kamlesh <

Re: [Wien] Problem in x-optic

Dear Blaha Sir and Gavin Sir, I am using WIEN2k_19.1. I read the previous problems. But I am unable to find out the solution of my problem. Kindly look into it On Thu, Feb 13, 2020 at 1:16 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Sir, > When I run the following command,

[Wien] Problem in x-optic

Sir, When I run the following command, I get error in its execution. Error is as follows: Commandline: *x optic -p * Program input is: *""* running OPTIC in parallel mode [1] 5101 [2] 5108 [3] 5132 [4] 5137 OPTIC END OPTIC END OPTIC END OPTIC END [4] + Done ( cd $PWD; $t

Re: [Wien] Problem in Bandstructure plot

No, With GGA it is OK. It may be the problem that k-mesh is not dense enough. Thanks a lot sir for you kind guidance. Regards Peeyush On Mon, Nov 25, 2019 at 12:55 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > I am Sorry, I used "-hf" there. But I forgot to write it here.

Re: [Wien] Problem in Bandstructure plot

To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem in Bandstructure plot I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put correct :FER value in case.insp On Sat, Nov 23, 2019 at 10:41 PM Peeyush kum

Re: [Wien] Problem in Bandstructure plot

I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put correct :FER value in case.insp On Sat, Nov 23, 2019 at 10:41 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Tran, Fabien, > My system is semiconducting system having band gap 2 eV. > > Thanks and

Re: [Wien] Problem in Bandstructure plot

use in case.insp.   From: Wien on behalf of Peeyush kumar kamlesh Sent: Saturday, November 23, 2019 6:06 PM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem in Bandstructure plot Dear Bhamu Sir,I used following commands:1. init_lapw -p2

Re: [Wien] Problem in Bandstructure plot

...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem in Bandstructure plot Dear Bhamu Sir, I used following commands: 1. init_lapw -p 2. run_lapw -p 3. init_hf_lapw -p 4. run_lapw -p -hf 5. Then create case.klist_band as usual 6. run_bandplothf_lapw -p -qtl 7. edit

Re: [Wien] Problem in Bandstructure plot

Dear Tran, Fabien, My system is semiconducting system having band gap 2 eV. Thanks and regards Peeyush Kumar Kamlesh On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > Generally when we plot bandstructure in WIEN2k, it

Re: [Wien] Problem in Bandstructure plot

Dear Bhamu Sir, I used following commands: 1. init_lapw -p 2. run_lapw -p 3. init_hf_lapw -p 4. run_lapw -p -hf 5. Then create case.klist_band as usual 6. run_bandplothf_lapw -p -qtl 7. edit case.insp 8. x spaghetti -p 9. plot bandstrucure So, Is there any need to run lapw2 and spaghetti again?

Re: [Wien] Problem in Bandstructure plot

@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem in Bandstructure plot Dear Users, Greetings! Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0) just above the valance band. But when i am plotting it for my compound then fermi level is crossing the valance band. Can you

Re: [Wien] Problem in Bandstructure plot

Hii, Did you shift the the bands with Fermi? Use case.insp and put FERMI in this file at and run lapw2 and spaghetti again. Regards Bhamu On Sat, Nov 23, 2019, 10:46 Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > Generally when we plot

[Wien] Problem in Bandstructure plot

Dear Users, Greetings! Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0) just above the valance band. But when i am plotting it for my compound then fermi level is crossing the valance band. Can you please explain the problem and suggest a solution? Regards Peeyush

Re: [Wien] Problem in optical properties

The problem is appearing because you have an empty $SCRATCH variable. During userconfig_lapw, it is recommended to set SCRATCH either to a local scratch directory or to "./" . With this setting opticpara works. However, you set it to " " (blank), and this causes the problem in opticpara,

Re: [Wien] Problem in optical properties

Are you using the latest version of WIEN2k ? Opticpara was fixed some time ago. If yes, please edit $WIENROOT/opticpara_lapw and insert in the first line-xf (instead of -f) and rerun. Capture the output and send it to my private email together with your optic_1.def file. Somehow it

Re: [Wien] Problem in optical properties

Dear Blaha Sir, As My optic.def file as follows: 4, 'case.mommat2' , 'UNKNOWN', 'FORMATTED', 0 5, 'case.inop' , 'OLD', 'FORMATTED', 0 6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0 3, 'case.symmat' , 'UNKNOWN', 'FORMATTED', 0 13, 'case.symma1' , 'UNKNOWN', 'FORMATTED', 0 14, 'case.symma2'

Re: [Wien] Problem in optical properties

-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at, wien-requ...@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem in optical properties Sir,Greetings! I am trying to calculate optical properties of a semiconducting material with hf potentials. After running scf cycles by hf

Re: [Wien] Problem in optical properties

I guess your $SCRATCH variable is set wrongly to "/" instead of "./" ? Check your optic.def and also optic_1.def On 9/23/19 6:12 AM, Peeyush kumar kamlesh wrote: Sir, Greetings! I am trying to calculate optical properties of a semiconducting material with hf potentials. After running scf

[Wien] Problem in optical properties

Sir, Greetings! I am trying to calculate optical properties of a semiconducting material with hf potentials. After running scf cycles by hf potential, I generated a new k-mesh with the given procedure in user guide. Then I run "x lapw2 -fermi -hf -p" in the terminal. Which was followed by editing

Re: [Wien] Problem in band structure plot using hf potential.

You can find detailed steps below Re: [Wien] problem with YS-PBE0 t...@theochem.tuwien.ac.at Mon, Aug 20, 2018, 1:24 PM Hi, The calculation of DOS, band structure and optical properties with hybrid functionals is more complicated than with GGA, in particular if this is for a k-mesh

Re: [Wien] Problem in band structure plot using hf potential.

-requ...@zeus.theochem.tuwien.ac.at" Subject: [Wien] Problem in band structure plot using hf potential. Dear Prof. Blaha  I am working on half heusler compounds using HF potential. When I plot  DOS curve, then there is no peak seen at conduction band side. But same time i plot  DOS plot

[Wien] Problem in band structure plot using hf potential.

Dear Prof. Blaha I am working on half heusler compounds using HF potential. When I plot DOS curve, then there is no peak seen at conduction band side. But same time i plot DOS plot using GGA-PBE complete curve seen at both sides. I followed all the steps given in manual for HF Potential -

Re: [Wien] problem during thermal calculations

Thanks dear Dr Bhamu, problem is solved. On Fri, Jun 28, 2019 at 5:39 AM Dr. K. C. Bhamu wrote: > Dear Dr. Rai, > > Please check that the name directory and files in it are same. > Regards > Bhamu > > > On Fri, Jun 28, 2019 at 5:24 PM GM RAI wrote: > >> Dear Wien2k mailing list, >> >> I am

Re: [Wien] problem during thermal calculations

Dear Dr. Rai, Please check that the name directory and files in it are same. Regards Bhamu On Fri, Jun 28, 2019 at 5:24 PM GM RAI wrote: > Dear Wien2k mailing list, > > I am trying to calculate thermal properties of magnetic materials using > BoltzTrap, > > I found the message, Stop error in

Re: [Wien] problem during thermal calculations

Hello, Note that this mailing-list is about Wien2k, not BoltzTraP. In any case, if you want someone to help you, you need to provide much more information (what do you want to calculate, which file is not found, what is exactly the error message, how did you installed BoltzTraP, …). Also,

Re: [Wien] Problem in structure optimization

From the WIEN2k usersguide [1] and previous posts in the mailing list [2,3], I glean that xcpot3 is the exchange-correlation potential in the interstitial region [4]. IFFT likely refers to the upper limit of the summation [5] of a fast Fourier transform (fft) [6,7].  So by increasing the

Re: [Wien] Problem in displaying Energy/ volume curve

ouri Tahar wrote: Date: Thu, 28 Mar 2019 15:23:36 From: Mansouri Tahar Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem in displaying Energy/ volume curve Hello everyone I am a new beginner using wien2k software. To make initial training I ha

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