Re: [Wien] Calculation of effective mass

circumstances. There is probably no direct answer. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http

Re: [Wien] Characters of atoms in the fold2bloch bands.

are welcome :) Thanks Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster.ca On 2020-05-14 9:49

Re: [Wien] Alignment band

In addition, if you compare a relative position of band edges in different material it is useful to check https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12066.html and related posts. I hope it will help Oleg Web: http://olegrubel.mcmaster.ca On 2020-05-15 1:33 p.m., Gavin

Re: [Wien] Characters of atoms in the fold2bloch bands.

Thank you very much, Peter, for pointing the way! case.normsoup/dn is exactly what we need. I just looked up the norms for the valence band edge of GaAs (x4 degenerate states at Gamma). Here they are from case.normsoup 0.907085541766E+00 0.433544748129E+00 0.499707182587E+00

Re: [Wien] Characters of atoms in the fold2bloch bands.

Maybe it is a good time to clear up something for my understanding. So far, fold2Bloch processes case.vectorsoup/dn files independently. In reality, each eigenstate is a combination of two channels (up/dn) as shown on the 3rd slide in this nice presentation by Robert

Re: [Wien] Characters of atoms in the fold2bloch bands.

Hi Artem, what you describe sounds very interesting. It will be a QTL-resolved unfolded band structure. Are you doing calculations with SOC? Thanks Oleg On 2020-05-10 8:51 p.m., Артем Тарасов wrote: Hello Oleg, I’m sorry for that my question was not enough clear. Now I will try to describe

Re: [Wien] BerryPI

Hi Ali, the field 'k4:4:2' is probably ignored, and the code takes a default mesh 10x10x10. I suspect it is the missing dash '-'. The execution should be 'berrypi -k 4:4:2 ...' I hope it will help Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster

Re: [Wien] Characters of atoms in the fold2bloch bands.

Hi Artem, could you please reshape the question? Perhaps using examples of your output? Did you try to use eigenvalues to "connect" eigenstates before and after unfolding? Thank you Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster Universi

Re: [Wien] fold2Bolch - gfortran

Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona c/ Martí i Franquès 1 08028 Barcelona Tel: (+34) 93 403 91 75 Missatge de Oleg Rubel mailto:rub...@mcmaster.ca>> del dia dl., 30 de març 2020 a les 15:29: I will update it too on GitHub. Are there

Re: [Wien] fold2Bolch - gfortran

I will update it too on GitHub. Are there other obstacles? Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094

Re: [Wien] born effective charge tensors

The volume is preserved during the calculations of Born effective charges. Therefore, it is possible to use the "Shortcut" expression (also with i /= j) Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 M

Re: [Wien] Kpoint unit in the wien2k band structure

the polynomial order to 4th order. Good luck Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster.ca

Re: [Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines

Dear Mohammed, I recently went through this exercise and attach the klist file. The transverse direction (-K1, K1) is generated "by hand" as Peter pointed out. I hope it will help. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineerin

Re: [Wien] cannot touch '/optics.symmat': Read-only file system

d   opticpara_lapw script. Regards Peter Blaha On 11/14/19 4:01 AM, Oleg Rubel wrote: Dear Wien2k community, I run into a problem when performing optics calculations in parallel mode (not MPI), hybrid with SOC. It is run for Si, but it is just a step stone to heavier materials where SOC really

Re: [Wien] cannot touch '/optics.symmat': Read-only file system

P.S. I forgot to mention the version: WIEN2k_19.1 (Release 25/6/2019) Oleg On 11/13/2019 10:01 PM, Oleg Rubel wrote: Dear Wien2k community, I run into a problem when performing optics calculations in parallel mode (not MPI), hybrid with SOC. It is run for Si, but it is just a step stone

[Wien] cannot touch '/optics.symmat': Read-only file system

ubel@gra-login1 optics]$ echo $shell /bin/tcsh I could not reproduce "/" in the command line, but in the script the value is different for some reason. Any thoughts are welcome :) Thank you in advance Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster Un

Re: [Wien] Bandstructure with SOC

While awaiting the reply from wien2k team, I would try to consolidate output files cat case.outputso_1 > case.outputso cat case.outputso_2 >> case.outputso cat case.outputso_3 >> case.outputso etc... Maybe it will help? Best regards Oleg --

Re: [Wien] Bandstructure with SOC

llel lapw1. It seems that [-p] option in spaghetti switches to correct file names for lapw1 output files, but does not do it for lapwso for some reason? In case you have only one file case.outputso_1, maybe you can simply copy it cp case.outputso_1 case.outputso Best regards Oleg -- Oleg

Re: [Wien] Band structure sensitivity to RMT reduction

structure. Thank you all for the help once again! Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094

[Wien] Band structure sensitivity to RMT reduction

ab1535992fd1a610b8423aaf9420191105154634/71ff8dc7d5840ed6b1c9703135c1cb8420191105154634/44d984 -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext.

Re: [Wien] Using fold2Bloch for the path perpendicular to G-K

, if the integer exceeds the format size, but does not fix the problem. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140

Re: [Wien] Using fold2Bloch for the path perpendicular to G-K

est regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster

Re: [Wien] Using fold2Bloch for the path perpendicular to G-K

to transform it to the wien2k *.klist format with a divisor. When doing this, please keep in mind a fixed format for the *.klist file. Can anyone remind the exact FORTRAN format string? Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University

Re: [Wien] pdos for restricted k-range or in restricted space

o determine their weights properly. Nevertheless, qualitatively the picture should be correct. Any additional though are welcome :) Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario

Re: [Wien] fold2Bloch Question - Missing data points

*.klist file accordingly. I hope it is not very confusing. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 240

[Wien] PhD positions at McMaster (Canada)

to logistic reasons. Application details can be found at http://olegrubel.mcmaster.ca/jobs.html Thanks for your interest! -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub

Re: [Wien] optics broken symmetry

fully converged. In terms of cpu-time at least for such cells it is not really a problem to use a 100 100 100 grid (or more). Best regards Peter On 09/03/2018 05:33 AM, Oleg Rubel wrote: Dear Wien2k community, I try to compute opto-elastic properties of InP (zinc-blend structure). It is relate

[Wien] optics broken symmetry

-elastic coefficients as change of 0.07 in the second decimal point of Re_eps for such a small strain is too much. Once again, there are no problems when the strain tensor does not break the zinc-blend cubic symmetry. Any thoughts are highly appreciated. Thank you in advance Oleg -- Oleg Rubel

[Wien] Core electron energy with hybrid functional

file are from PBE, if I am not mistaken. I wonder if core states are computed self-consistently using hybrids, where the corresponding eigenvalues can be found? Thank you in advance Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280

Re: [Wien] tutorial 2 berrypi

would take the charge obtained by a displacement perpendicular to the bond as a "true" ionic charge. I hope this will help. Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L

Re: [Wien] (no subject)

: What is the spontaneous polarization of GaN? or What is the polarization of (In,Ga)N? What matters is the difference only. I hope this will help. Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario

Re: [Wien] Spontaneous polarization of PbTiO3

. If this does not help, I would suggest looking into the structure more carefully, tetragonal distortion, compare with experiment, etc. I hope it will help Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton

Re: [Wien] Is spaghetti_ene file necessary in order to do a wien2wannier calculation?

this will help Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster.ca On 2018-01-10 10:32, Sahra Sahraii

Re: [Wien] wien2wannier and wannier90

The wien2wannier comes with wien2k, but the wannier90 does not. It is, however, straightforward to install wannier90. Thanks Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada

Re: [Wien] (no subject)

Thank you, Ali, for the bug report and Gavin for the analysis! BerryPI is fixed (https://github.com/spichardo/BerryPI) and there is no need to change w2w. I have not done extensive tests, but Tutorial 1 worked in the SP mode. I hope your calculation will now work too Oleg -- Oleg Rubel (PhD

[Wien] PhD opening at McMaster

Dear Wien2k community, there is an opening for 1-2 PhD students in the area of computational materials science. Details can be found at http://olegrubel.mcmaster.ca/jobs.html If interested, please contact me directly. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science

Re: [Wien] Reg: Wien2wannier in Wien2k_16.1, init_w2w error

There is an environment variable WANNIER_ROOT, which should point to the root folder of your Wannier90 installation. Here is an example in bash on my machine: $ export WANNIER_ROOT=/home/oleg/WANNIER90-2.0.1 and a check should return $ env | grep WANNIER_ROOT

Re: [Wien] Electric field induced electronic properties

It seems to be a feasible task. The saw-like potential will do the job. A special care should be taken when positioning the 2D layer. It should be situated midway between kinks of the saw potential. The best would be to plot the potential along the lines to verify. I hope this will help Oleg

Re: [Wien] Electric field induced electronic properties

The electric field in Wien2k is produced by adding a cell periodic (saw-like) potential. This implies that the field is not uniform. Half of the cell experience an opposite field. It is not the same as an external electric field in VASP. What are the properties you interested in? Oleg > On

Re: [Wien] Energy/band/atom decomposition of electronic polarization?

As far as I know it is only possible to do the decomposition for a group of bands that are separated by the band gap. For the moment, the code selects all occupied bands and prints a message [ BerryPI ] Number of bloch bands is [[1, 40]] This range is passed further when preparing *.inwf

Re: [Wien] fold2Bloch installation problem.

I was able to reproduce the error, which apparently comes from the fact that the energy range (ERANGE variable) does not capture the data. The Fermi energy should also be adjusted to the actual value in the calculation. Couple of other things should be taken care of in the ubs_dots.m, such as

Re: [Wien] fold2Bloch installation problem.

>> Dr. Sanjeev Kumar Srivastava >> Associate Professor >> Department of Physics >> Indian Institute of Technology Kharagpur >> Kharagpur 721302 >> India >> >> Ph.: 0091-3222-283854 (Office) >>

Re: [Wien] fold2Bloch installation problem.

Please check fold2Bloch/Utils/ubs_dots.m It is a matlab script. Variables in “Init. parameters” section should be modified for your individual structure. If I recall correctly, matlab R2014a was the latest version that creates “petty” dot plots. Mathworks modified their plot engine later and

Re: [Wien] berrypi missing -c case (in automatic)

The necessity for the ‘-c’ option is not obvious. Would you please give a hint? BerryPI executes ‘x lapw1’ and then ‘x w2w’. I both cases, ‘x’ script is used that identifies complex calculation. There is no need to be more specific and call for ‘x lapw1 -c’ or ‘x w2w -c’ (please correct me, if

[Wien] BerryPI update

Dear wien2k Users, I just discovered a bug in BerryPI that could affect calculations of the ionic charge and ionic polarization. The symptoms are appearance of a wrong valence charge in the table of ionic polarization. CALCULATION OF IONIC POLARIZATION

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

I wonder what is the k-mesh in the supercell that you use to get the path after unfolding? Also, fold2Bloch will bring the k-points after unfolding in the range (-0.5, 0.5]. > (1/4 1/2 3/4) W This cannot be found in the output since 3/4 > 0.5 > (0 1/2 1/2) X > (-1/4 1/2 1/4) W This should

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

Am I understand correctly that you expect the K point (0 0 0.5) to transform into (-0.375 0 0.375) after unfolding? What is the size of the supercell? Oleg > On Feb 1, 2016, at 10:32, Yongbeom Cho wrote: > > Dear all, > > I want to unfold the bandstructure from K to K' in

Re: [Wien] BerryPi

; :BAN00048: 480.5723350.604893 0. > :BAN00049: 490.6236500.699132 0. > > So if i have understood you, I have to rerun init_lapw after the displacement. > > Thanks > > > On Sat, Jan 30, 2016 at 4:48 AM, Oleg Rubel <oru...@lakehea

Re: [Wien] BerryPi

ou. > > regards > Bhamu > > > > > > On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra > <lokanath.patra...@gmail.com> wrote: > Dear Dr Bhamu, > Actually I have already searched for that. But as I am changing the position > of an atom, I gues

Re: [Wien] BerryPi

Would it be possible to attach the structure files used in “initial” calculation and after the displacement is introduced? Thank you Oleg > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu wrote: > > Dear Lokanath > > Your error is wellknown if you search mailing list. > You

Re: [Wien] Need help ; Calculating effective mass with fold2Bloch

Thanks for bringing this issue up. I made modifications to the MATLAB script that plots the unfolded band structure. It contains now a variable FOLDS = [1 2 3] that represents an arbitrary multiplicity selected when constructing a supercell. The updated script is located at

Re: [Wien] BerryPI

The GGA+U calculation is likely affected by pi wrapping (-pi = +pi). So -p +(-pi) = -2*pi can be different from what you expect -pi + pi = 0. Also, I would not make conclusions based on a single calculation of polarization for a structure. All observables (spontaneous polarization, effective

Re: [Wien] berrypi error.

It can be related to python/numpy installation or compatibility issues. BerryPi dependencies: WIEN2k (tested against 14.2 Release 15/10/2014) WIEN2WANNIER (part of the Wien2k distribution) Python (tested against 2.7.4) NumPy (tested against 1.6.2 & 1.9.2) My suggestion would be to recreate the

Re: [Wien] About material breaking

Do you mean the ultimate material strength when you refer to "breaking point”? Straightforward calculations (like this one http://arxiv.org/pdf/1303.7259v1.pdf) are possible, but the obtained result will be orders (!) of magnitude higher than any practical values. The reason is that it is hard

Re: [Wien] SOC

The first step is to check the User Guide :) There is also a simple case on YouTube (https://www.youtube.com/watch?v=UMJtmZPaJ7E) Oleg > On Nov 5, 2015, at 12:41, ben amara imen wrote: > > Hi > > Please can someone gives me the steps of calculations with

Re: [Wien] berryPI

Perhaps other users, who are more experienced with hybrid functions and wien2wannier can add a comment. There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of the UG). From BerryPI perspective, you can probably do the onsite hybrid functional the same way as the orbital

Re: [Wien] Need help; Supercell's folded band structure.

Hello Youngboem, it would be useful to include the band structure plots from your attempts. Otherwise it is hard to guess what went wrong. Also, before plotting, it will be helpful to look at a part of the output that contains the Bloch spectrum weights for the conduction band maximum and the

Re: [Wien] berryPI

___ > Von: wien-boun...@zeus.theochem.tuwien.ac.at > [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel > [oru...@lakeheadu.ca] > Gesendet: Dienstag, 8. September 2015 01:03 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] berryPI > >

Re: [Wien] berryPI

To address your questions... > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it > helped me very much. So I conclude to calculate the difference in > polarization, two structures that at least one of them should not be > centrosymmetric are needed, Is it correct? That’s

Re: [Wien] berryPI code

004037A9 Unknown Unknown Unknown > 1.859u 12.940s 0:46.40 31.8%0+0k 2884224+160888io 19pf+0w > error: command /usr/local/codes/wien2k/v14.2/w2wc upw2w.def failed > > On Sun, Sep 6, 2015 at 6:09 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > T

Re: [Wien] berryPI code

The error suggests that "x w2w -so -up" did not go through. Please try to run this command manually in the same directory, just to confirm the error. Also there is a trace back information in your segfault report. I would go into specified lines of the sources code and look for hints. I assume

Re: [Wien] structure-optimization

Just a small technical addition: The noise in E vs V plot obtained with mini is largely determined by the “tolf” value in *.inM file. The default value of 2 mRy/Bohr can be too large for the purpose of accurate determination of the lattice constant. Reducing tolf to 0.5 mRy/Bohr with -fc 0.2

Re: [Wien] Metallic Behavior of Si 100 layer

Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations.

Re: [Wien] Metallic Behavior of Si 100 layer

, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H

Re: [Wien] Same number of atoms in 2x2x2 and 2x2x1 supercell

Attaching *struct files will certainly help to facilitate the discussion. The site of the supercell depends on your future plans and available computational resources. Do you want to model defects, composition alloy, surface? Oleg On Jul 6, 2015, at 12:55, Alpa Dashora dashora...@gmail.com

Re: [Wien] (no subject)

There are two possibilities: use structure editor (an octave tool, which is a part of Wien2k) or VESTA package. See this thread for details http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12541.html Once you have the surface, layers can be removed manually to achieve a desired

Re: [Wien] Berry PI

The ‘init.sh’ script is buggy as some other users reported. Since you already have numpy, I would suggest to edit ‘config.py’ and '.bashrc’ as described in the Manual Installation section: https://github.com/spichardo/BerryPI/wiki/Installation Also, it would be a good idea to update to a new

Re: [Wien] how to generate supercell of 14 atoms

VESTA is very useful and visual tool for generating supercells (http://jp-minerals.org/vesta/en/download.html). It has a learning curve, but it pays back. Load your structure in VESTA and go to Edit - Edit Data - Unit Cell There is an Option button for Symmetry. It allows to edit Rotation matrix

Re: [Wien] Ce-gama dft+DMFT calculation without symmetry

If the structure you aim for is FCC, the starting point will be to set up “P” type lattice with 4 atoms labeled as inequivalent Ce1, Ce2, Ce3, Ce4. Even after that “group” will find more than 1 symmetry operation during the initialization. You can possible edit the structure file and remove all

Re: [Wien] Vol optimization for BaRuO3

It might be useful to provide more information from Optimize volume, c/a-ratio, …” Just include the whole page (list of scf files read, EOS fitting tables). Oleg On Feb 25, 2015, at 14:22, delamora delam...@unam.mx wrote: Dear Wien comunity, I calculated BaRuO3 Cubic P (SG 221)

Re: [Wien] Vol optimization for BaRuO3

De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Oleg Rubel oru...@lakeheadu.ca Enviado: miércoles, 25 de febrero de 2015 01:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Vol optimization

Re: [Wien] segmentation fault in LAPW0 (MPI)

I have an update: It was FFTW v3.3.0 fault. This version is too old. The error is gone with FFTW 3.3.3 Oleg On 29/01/2015 2:27 PM, Oleg Rubel wrote: Dear Wien2k community, I compiled Wien2k v14.2 with Intel Composer XE 2013, mvapich2 v1.9 and FFTW v3.3.0 Both serial and MPI versions

[Wien] segmentation fault in LAPW0 (MPI)

Dear Wien2k community, I compiled Wien2k v14.2 with Intel Composer XE 2013, mvapich2 v1.9 and FFTW v3.3.0 Both serial and MPI versions compiled error free, however the MPI code crushed in LAPW0 with segfault when executed on 8 cores. It crashed when calling an FFTW subroutine: call

Re: [Wien] Job distribution problem in MPI+k point parallelization

It might be unrelated, but worth a try. I had a similar problem once with MVAPICH2. It was solved by setting up this environment variable in the submission script setenv MV2_ENABLE_AFFINITY 0 You can also check which core each process is bound to using taskset command. The same command also

Re: [Wien] initial projections for wien2wannier with spin orbital coupling

/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Oleg Rubel Scientist, Thunder Bay Regional Research Institute Adjunct Professor, Dept Physics, Lakehead University 290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada

[Wien] PbTiO3.struct (strained)

Dear Mostefa, the files you asked are enclosed. Please try and let me know whether it works for you. Note that the option -p... is not needed any longer. Thank you Oleg On Fri, Nov 28, 2014 at 6:12 PM, mostefa djermouni djermouni_most...@yahoo.fr wrote: Dear Oleg Rubel I need a structural

Re: [Wien] hybridization

I would suggest to take a look at Wannier functions (w2w package in new Wien2k). Oleg On Oct 30, 2014 3:43 PM, Oliver Albertini o...@georgetown.edu wrote: Dear Wien2k users, I am studying hybridization between d and s orbitals, on the same atom, as it bonds to other atoms. I would like to

Re: [Wien] WIEN2k_14

I faced a similar problem since my MKL is old. There is a new preprocessor variable mkl_scalapack. The work around was to add -Dmkl_scalapack to FPOPT. My FPORT look like this: FPOPT = $(FOPT) -DFFTW3 -I/home/dwillic1/software/fftw/3.3.3/intel-mvapich2-1.9/include -Dmkl_scalapack I hope this

Re: [Wien] (no subject)

If you would resubmit your request to the mail list WITH the structure file, someone can possibly help. Oleg On Thu, Aug 28, 2014 at 9:19 AM, sikandar azam sikandar...@yahoo.com wrote: Dear All please help me I am making the supercell, when i give x supercell command then i get this

Re: [Wien] error in lapw1

It seems that you have units set to Angstroms (unit=ang), but the actual values are in Bohr (8.178738 Ang would be too much). Oleg On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang miz...@eng.ucsd.edu wrote: Dear Professor and all users, I just installed the WIEN2K package and everything seems

Re: [Wien] Spontanouse Polarization

. Thank you Oleg On Sun, Jul 20, 2014 at 6:57 AM, mostefa djermouni djermouni_most...@yahoo.fr wrote: Dear Oleg Rubel, Please I have 2 questions: First, I repeat your tutorial_1 (BaTiO3) with Berrypi_1.1, but unfortunately, I have found this attached results, could you please help me

Re: [Wien] LDA+U+SOC error

Generally, it is advised to run SCF without SOC first. Also, I have seen some ghost states appear in SOC calculations with additional LO where you don't need them. I hope this helps Oleg On Jul 2, 2014 9:12 AM, liumin liumin3683...@163.com wrote: Dear Prof . Blaha and all: I have a

[Wien] Electronic polarization with mBJ

Dear Wien2k Community: I wonder if mBJ can be useful in calculation of polarization-related properties. There are narrow gap semiconductors (like InN), which turn into semi-metals with a pure LDA. For polarization calculations we need a finite band gap, so LDA+mBJ could be an option. However, it

[Wien] fold2Bloch: new add-on for calculation of the band structure of supercells

of compound alloys. You can find it at the Unsupported software goodies section ( http://www.wien2k.at/reg_user/unsupported). I will be happy if you find a use for it in your research. Please share your experience through this mailing list. Best regards Oleg -- Oleg Rubel Scientist, Thunder Bay Regional

Re: [Wien] SO coupling and mBJ

From my experience with CdTe the effective mass is affected by mBJ. I have not quantified m*, but the curvature looks optically very different. Oleg On Fri, May 30, 2014 at 12:55 PM, Luis Ogando lcoda...@gmail.com wrote: Dear Tran, Thank you for your comment. I am interested in

Re: [Wien] About structure on xcrysden

Sometimes it happens. In xcrysden go to Modify Atomic radius There it is possible to set the chemical connectivity factor for individual atoms. Oleg On May 30, 2014 5:25 PM, Brahim ABRAIME b.abra...@gmail.com wrote: *Dears users and developers,* *Is it normal that there is no bonds

Re: [Wien] System Error

Double '//' could be a problem, possible origin -- SCRATCH environment variable. Oleg On Mon, May 26, 2014 at 11:24 AM, Brahim ABRAIME b.abra...@gmail.com wrote: Dear users I need help for this problem: System Error Can't read file //home/abraime/WIEN2k/Test/Test.outputd. --

Re: [Wien] wrong with rkmax

The problem could be related to the stacksize. Consider setting it to unlimited. The command line looks different under different environments. Here is one possibility: $ ulimit -s $ ulimit -s unlimited You can also check the memory usage during the run via $ top Oleg On Wed, Apr 16, 2014

Re: [Wien] Spin-Orbit

The approach is similar to a regular BS plot, but please do not forget: 1) run 'x lapwso' after lapw1 2) activate '-so' when you call spaghetti Oleg On Mon, Apr 14, 2014 at 3:58 PM, Riemann Derakhshan riemann.derakhs...@gmail.com wrote: Dear Wien2k user I hope You are fine I want to

Re: [Wien] Spin-Orbit

., from XCRYSDEN) * run 'x laps1' * run 'x lapwso' * go to w2web Tasks Bandstructure * proceed as usual, but activate '-so' I hope this will help Oleg -- Oleg Rubel Scientist, Thunder Bay Regional Research Institute Adjunct Professor, Dept Physics, Lakehead University 290 Munro St, Thunder Bay, P7A

Re: [Wien] Spin-Orbit

Ups... * run 'x laps1 -band' ___ 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] Error with case.vectorhfup_old

Looking into a definition file can help to narrow down the problem: $ echo $SCRATCH $ cat lapw1.def $ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.frwrote: Dear all, I

Re: [Wien] Thin Film

A snapshot of your structure and an enclosed structure file will be helpful. One possible reason for metallic occupancy could be due to dangling bonds. A proper selection of the surface plane can help to eliminate them. Oleg On Tue, Mar 25, 2014 at 9:34 AM, mourad boujnah

Re: [Wien] CPU usage

In case this is an MPI job, the problem could be related to CPU affinity. We wad to deal with that while running MPI jobs under MVAPICH2. The solution was setenv MV2_ENABLE_AFFINITY 0 Oleg On Tue, Mar 11, 2014 at 3:26 PM, Laurence Marks l-ma...@northwestern.edu wrote: OMP_NUM_THREADS is

Re: [Wien] Error in fermi energy of graphene

Approximately, the Fermi energy must be about -0.056 Ry in correct conditions, but I obtain -0.088 Ry. The arbitrariness of Ef is dicussed in FAQ: http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html I would suggest not to be concerned about the value of Ef at all, as long as the band

Re: [Wien] steucture phases stability

Please, check this text: http://onlinelibrary.wiley.com/book/10.1002/9780470447710 Chapter 7 Equilibrium Phase Diagrams from Ab Initio Thermodynamics (pages 163-177) can be a good starting point. Oleg On Fri, Feb 21, 2014 at 7:51 AM, MAHDI SALMANI HIRMAND mahdisa_ri...@yahoo.com wrote: Dear

Re: [Wien] Number of surface dangling bonds

I did not work with surfaces of metals, but in the case of compound semiconductors you actually count the number of electrons per dangling bond. For example in GaAs there are 2e per bond: 3/4e from Ga and 5/4e from As (group III and V, respectively). At the surface, dangling electrons will

Re: [Wien] Configuring SCRATCH variable for parallel computation

It is getting complicated when you do both MPI + k-point parallelization. In large calculations there is usually less k-points. Will it be possible to test MPI with the local scratch without k-point parallelization (i.e., k-point run sequentially)? This will help to mediate problems mentioned by

Re: [Wien] electronic polarization

Dear Rahimi, here is what I understand from reading the paper: As far as I know SO has been very recently implemented in the BerryPI code by Oleg Rubel (after publishing the Nature Commun.) . I am not sure whether the BerryPI developed by Oleg was used in the above paper. Maybe you had your own

Re: [Wien] force output problem

It would be helpful to give a hint of the structure you attempt to calculate (better enclose the structure file). Oleg On Jan 16, 2014 8:49 PM, Hua Peng penghu...@gmail.com wrote: Dear Wien2k users, I have questions about the Wien2K force output. After I run run_lapw -fc 0.01 -p , the

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