Re: [Wien] Irrep output file

0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: > Dear users, > > I am trying to extract irreducible representation of eigenvalues. I have > obtained the case.outputirso and case.irrepso files. But I a

Re: [Wien] Irrep output file

i =G2+ + G2+ 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2- 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+ 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: > Dear users, > > I am try

Re: [Wien] Irrep output file

ate to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: > Dear users, > > I am trying to extract irreducible representation of eigenvalues. I have > obtained the case.outputirso and case.irrepso files. But I am not sure > if I understood these file

Re: [Wien] Irrep output file

Hi Gavin, Thank you for your reply. I have another calculation with a different k-path but output file still contains "??" marks. I am also not sure if the complex numbers are the characters of the point group. Here are few bands at a general k-points which belongs to C1 point group. This group

[Wien] Irrep output file

Dear users, I am trying to extract irreducible representation of eigenvalues. I have obtained the case.outputirso and case.irrepso files. But I am not sure if I understood these files correctly. The Ci point group has two irreducible representations as listed in the file but many of the eigenst

Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

Best regards, - Kyohoon 2019년 7월 26일 (금) 오전 1:10, Md. Fhokrul Islam mailto:fis...@hotmail.com>>님이 작성: Hi Kyohoon, 1) I think -c switch is default for spin-orbit calculation but I tried both with/without -c. Doesn't make any difference. 2) No, there is no case.in1 file, onle cas

Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

-so] ? (<<< I think they are the same,,, but just for checking ...) Best regards, - Kyohoon 2019년 7월 25일 (목) 오후 6:49, Md. Fhokrul Islam mailto:fis...@hotmail.com>>님이 작성: Dear Kyohoon, Thank you for your reply. Our procedure are almost the same. First I use prepare_w2wdir [di

Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

Is there any difference from yours? Have a nice day.! Best regards, - Kyohoon 2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam mailto:fis...@hotmail.com>>님이 작성: Hi Wien2k users and developers, I encountered couple of problems running w2w with SO for a tetragonal Cd3As2 (with some imp

[Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

Hi Wien2k users and developers, I encountered couple of problems running w2w with SO for a tetragonal Cd3As2 (with some impurity). I am using Wien2k18.2. 1. This is a non-magnetic system so I did run spin unpolarized calculations (x lapw1, x lapwso) following a note by Elias Assmann but it cras

Re: [Wien] lapwdm error for non-magnetic calculation with SOC

spin-polarized calculation. Therefore your errors. However, it is of course possible to "cheat" and copy the non-spinpolarized files to the spin-polarized ones. Thus I suppose it is ok. On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote: > Hi Prof. Blaha and Wien2k users, > > I am t

[Wien] lapwdm error for non-magnetic calculation with SOC

Hi Prof. Blaha and Wien2k users, I am trying to run lapwdm to calculate the surface spin components of Bi2Se3 doped with non-magnetic impurity (x lapwdm -p -c -so). But the job crashes with the error: forrtl: severe (24): end-of-file during read, unit 19, file /lunarc/nobackup/users/eishfh/WIE

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 on behalf of Riyajul Islam Sent: Wednesday, April 25, 2018 1:12 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] (no subje

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

rchive.com/wien@zeus.theochem.tuwien.ac.at/msg17287.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html Kind Regards, Gavin On 4/19/2018 2:45 AM, Md. Fhokrul Islam wrote: Hi Gavin, Thank you very much for detailed explanation. I am indeed using intel 2016.0.3.210. Could

Re: [Wien] lapwso_mpi error

mpiler-for-linux-and-mac-os-x/topic/268503 Though, it might be harder to diagnose with the large 3Mn.vectordn_1, which looks to be about 12 GB. So you may want to create a mpi SO calculation that creates a smaller case.vectordn_1 for that. On 11/13/2016 7:30 AM, Md. Fhokrul Islam wrote:

Re: [Wien] lapwso_mpi error

Disk space ?? Or the scratch file system was changed on your batch job Try to repeat it with lapw1/lapwso in the same batch job. Am 11.11.2016 um 01:50 schrieb Md. Fhokrul Islam: > Hi Prof. Blaha and Wien2k users, > > > I am trying to run a spin-orbit calculation for an imp

[Wien] Running parallel job with Slurm+intel mpi

Dear Wien2k users, I am trying to do some calculation with a large system with mpi version but having problem with running the job. I have compiled Wien2k 14.2 with intel libraries and have generated all mpi executables. But our system requires us to use srun instead of mpirun. So I have

[Wien] Reg: orbital magnetic moment

Hi, Do the following steps and it will work: Step 1: Add case.indmc file. Here is a sample for calculating orbital moments for two atoms. For the 1st atom it will calculate moment of d orbital and for the 2nd atom it will calculate moments of p and d orbitals. case.i

[Wien] difference in forces from mini and scf calculations

University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Homepage: http://hashemifar.iut.ac.ir --- 2011/6/22 Md. Fhokrul Islam Hi Marks

[Wien] difference in forces from mini and scf calculations

corrected forces (total at the end of case.scfm) and the uncorrected forces (partial). Mini works with the corrected forces. On Jun 21, 2011 8:40 PM, "Md. Fhokrul Islam" wrote: > > Hi Prof Blaha, > > I optimized a slab using mini and it worked fine (forces on atoms we

[Wien] difference in forces from mini and scf calculations

Hi Prof Blaha, I optimized a slab using mini and it worked fine (forces on atoms were reasonably small) . But when I used the optimized structure from mini calculations and run scf calculations (with energy and charge convergence) the forces on atoms increases even after energy is conver

[Wien] orbital moment

is calculated > separately for > both spin contributions. > > The first method gives only the projection on M. > > Am 03.05.2011 15:42, schrieb Md. Fhokrul Islam: > > Hi Prof Blaha, > > > > Thank you for your suggestions on orbital moment of the empty states and

[Wien] orbital moment

decomposed > into spin-up and dn. > > For empty states: lapwdm uses the "weights" (occupations) from lapw2. > > Thus you can eg. increase the number of electrons in case.in2c, run > x lapw2 -so -up and then lapwdm > to get the moments up to higher energies, >

[Wien] orbital moment

Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up

[Wien] problem with initso

Hi Prof Blaha, I am having some touble initializing job with spin-orbit coupling. I am running a spin polarized job for a 96 atom surface supercell. After converging calculation without spin-orbit I tried to initialize job with initso using both versions 10.1 and 9.2. While it works for so

[Wien] wavefunctions of the empty states

Dear Wien users, I am trying to calculate the wavefunctions of the states above the Fermi level. I have got the case.almblm and case.radwf files as suggested in the user guide and mailing list. While the case.output1 file lists 36 eigenvalues within the the energy range at the gamma point

[Wien] core charge leakage in wien2k_10.1

Hi Stefaan, Thanks. I did notice the warning about R0 and before I sent my earlier email I reduced it to 0.8 from the defalt value 0.0001 but the warning persited. But now I have reduced it further to 0.1 and its working. Thanks again, Fhokrul > Date: Tue, 7 Sep 2010 15:20:

[Wien] core charge leakage in wien2k_10.1

Dear Wien2k users, I am having some problem initializing a job with the latest version of Wien2k. I did not have this problem with version 9.2. I have used exactly the same case.struct file that I have used before but with 10.1 it keeps giving me the following warning message. WARNING:

[Wien] symmetry dependence of energy

Dear Wien2k users, Does the energy of a system should depend on how many symmetry operations I am using for the calculation even if the number of k-points in the full Brillouin zone is same for all cases? I mean if I do a calculation with 4 symmetry operations and 100 k points in the full z

[Wien] problem with DOS calculations

Dear Dr Blaha and Dr Cottenier, Thanks for your suggestions. I think I have enough information to get the job done. Fhokrul > Date: Thu, 25 Feb 2010 17:44:14 +0100 > From: pblaha at theochem.tuwien.ac.at > To: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] problem with DOS calc

[Wien] problem with DOS calculations

> > Peter does an amazing job with Wien2k, but he cannot do everything and > > still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a > > community project, maybe someone would volunteer to do the above > > > > 2010/2/25 Md. Fhokrul Islam : > >> H

[Wien] problem with DOS calculations

y have a discrete set of energies. > Therefore I think the DOS would be a set of delta functions. Your energy > resolution in case.int is unlikely to capture them. > > Best, > David. > > Md. Fhokrul Islam wrote: > > Dear Wien2k users, > > > > I am trying

[Wien] problem with DOS calculations

Dear Wien2k users, I am trying to calculate DOS for a surface supercell but I am not sure why case.dos1evup file shows only zeros in the columns for density of states. I have calculated DOS many times before without any problem for bulk system. In my surface calculation I have used MPI ver

[Wien] Fwd: MPI segmentation fault

$WIENROOT so it reads > setenv WIEN_MPIRUN "mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_ > -machinefile _HOSTS_ wrap.sh _EXEC_" > > This does the same as is described in the email link above, forcing > the Wien2k mpi commands to be executed from within a bash shell so > paramete

[Wien] Fwd: MPI segmentation fault

Hi Marks, In addition to what I have sent in my previous email, I would like to mention that if I use 8 processors instead of 4 processors, I get the segmentation error at lapw0. Thanks, Fhokrul From: fis...@hotmail.com To: wien at zeus.theochem.tuwien.ac.at Date: Sat, 30 Jan 2010 18:51:

[Wien] Fwd: MPI segmentation fault

Hi Marks, I have followed your suggestions and have used openmpi 1.4.1 compiled with icc. I also have compiled fftw with cc instead of gcc and recompiled Wien2k with mpirun option in parallel_options: current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -x LD_LIBRARY_PATH Alth

[Wien] Fwd: MPI segmentation fault

Hi Marks, Thanks for pointing out possible problems with our system. I will talk to the system admin about these issues. Fhokrul > Date: Fri, 29 Jan 2010 09:47:53 -0600 > From: L-marks at northwestern.edu > To: wien at zeus.theochem.tuwien.ac.at > Subject: [Wien] Fwd: MPI segmentation f

[Wien] MPI segmentation fault

du > To: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] MPI segmentation fault > > What version of mpi are you using -- please be specific including the release. > > 2010/1/28 Md. Fhokrul Islam : > > Dear Wien2k users, > > > > I am trying to do a surface supercell ca

[Wien] MPI segmentation fault

Dear Wien2k users, I am trying to do a surface supercell calculation with 96 atoms (1 k-point) using MPI. I have used 8 processors for this job but it crashes in 1st cycle with an error message: mpirun noticed that process rank 7 with PID 6532 on node mn003.mpi exited on signal 11 (Segmen

[Wien] MPI for lapwso

Dear Prof Blaha, I am trying to do some test calculation with GaAs using MPI. It works without spin-orbit coupling, but if I include spin-orbit coupling it crashes at lapwso. In the manual MPI is mentioned for lapw0, lapw1 and lapw2. Does it mean that MPI is not implemented for lapwso?

[Wien] d5/2 and d3/2 states of tungsten

in a spin-polarized > > setup, then do runsp_c_lapw -p -so and x qtl -up -so -p> > > Md. Fhokrul > Islam schrieb:> > Dear Wien2k users,> > > > I am trying to calculate the > density of states of d5/2 and d3/2 > > states of tungsten using qtl package > of

[Wien] d5/2 and d3/2 states of tungsten

Dear Wien2k users, I am trying to calculate the density of states of d5/2 and d3/2 states of tungsten using qtl package of wien2k following the instructions manual and have run run_lapw -p -i 200 -ec 0.1 -cc 0.001 -so x qtl -p -so It generates case.inq file as follows -9.0 3.