[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Tran and Prof. Abo, Thank you very much for your kindly reply. The 4*4*1 supercell (including 64 atoms) I want to calculate is really large. When I set the h-BN monolayer 3*3*1 supercell including 36 atoms, the calculation can be successfully completed. At present, I am doing a

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Fabien?? Thank you very much for reading and helping to solve my question. I opened the file output.log, and there was only one line in it: stop error I found the output.log file for a previous successful example of hybrid functional computation, which shows the following:

[Wien] error in hybrid functional calculations

Dear Wien2k developers?? I want to ask a question about the calculation error of hybrid functional by email. I am very sorry that I wrote the wrong name of the question. It appeared in "How to select the appropriate nband in hybrid functionals calculations"

[Wien] How to select the appropriate nband in hybrid functionals calculations

he content of hf.error is: ** Error in Parallel HF ** testerror: Error in Parallel HF And the content of file from hf_1.error to hf_5.error is: error in hf Thank you again for reading my question. Any suggestions are welcome?? Yifan Ding Institute of Physics, Chinese Academy of Science (CAS) Add

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Blaha?? Thank you very much for your kindly reply. While browsing previous discussions, I noticed that the DOS energy range of LDA/GGA calculation is determined by case.in1, and the DOS energy range of hybrid functional calculation has nothing to do with case.in1, but is related

[Wien] [SPAM?] How to select the appropriate nband in hybrid functionals calculations

Dear Wien2k developers?? When YS-PBE0 is used to calculate the DOS of pristine h-BN, the problem I encounter is that I don't know how to select the appropriate nband to obtain the DOS of energy window -20 eV ~ 20 eV. At first, I calculated the DOS of pristine h-BN using PBE96. The emin and

[Wien] Which kind of k-points should be set to have the same number for structural optimization

Dear Prof. Blaha, I will follow your instructions. Thank you very much! Ding___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Which kind of k-points should be set to have the same number for structural optimization

By doing structural optimization ([4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)), I found that when 11 different structures were set (vary B/A ratio: -5%,-4%,-3%,-2%,-1%, 0, 1%, 2%, 3%, 4%, 5%), the same number of total k-points in full BZ caused different the number of

Re: [Wien] Questions about difference electron density map

Dear Dr Fabien Tran, Thank you very much for your very clear explanation. Then all my confusions have been cleared. Ding On Mon, 4 May 2020 at 11:24 pm, Tran, Fabien wrote: > The way lstart works to generate case.sigma may be a bit confusing. The > Ecut asked by lstart does not

Re: [Wien] Questions about difference electron density map

ould manually change included file names in lstart.def (add both "case.inst_sigma" and "case.inst" in it)? Many thanks and sorry for asking so many questions, which may seem to be silly. Ding > On 4 May 2020, at 7:26 pm, Tran, Fabien wrote: > > Hi, > Ideally, the integrate

Re: [Wien] Questions about difference electron density map

if this sampling issue will affect the correctness of the charge density as well as the net difference charge density in the unit cell. Many thanks, Ding > On 3 May 2020, at 2:50 am, Tran, Fabien wrote: > > If I'm not wrong (I have never tried this combination of keywords), you

Re: [Wien] Questions about difference electron density map

densities (option “Over”. Can I ask if this is correct way to do the calculation of the difference charge density for magnetic materials? and also if there is an automatic option to directly calculate it in Wien2k “, just like option “Diff” for non-magnetic materials ? Many thanks, Ding On Sun, 3 May

Re: [Wien] Questions about difference electron density map

o many questions in this email. Best regards, Ding > On 2 May 2020, at 10:12 pm, Tran, Fabien wrote: > > From your output2, we can see that you discarded the states that are below > -0.3 Ry > (the occupancy in the last column is zero for them) to calculate the electron > density.

Re: [Wien] Questions about difference electron density map

of the whole valence electrons should be set slightly above Emax of energy band 10, which is -0.2916? Many thanks, Ding On Mon, 27 Apr 2020 at 16:25, Peter Blaha wrote: > For a difference density it is of course necessary that you treat the > same states in the solids and in the atom. &

Re: [Wien] Questions about the difference charge density in the Ti core

Dear Dr Fabien Tran, Thanks for your reply. Your explanation is very clear and helpful! Ding On Sat, 2 May 2020 at 18:49, Tran, Fabien wrote: > Hi, > > The valence orbitals can also extend in the region (very) close to the > nucleus. > An example is given in Fig. 4 in o

Re: [Wien] Questions about the difference charge density in the Ti core

in the bonding (please correct me if I'm wrong). But what I can see from the graph is very deep purple-coloured region at the centre of the Ti site, which suggests a dense accumulation of electrons at the Ti site. So could I ask why the difference charge densities in this "round region&quo

[Wien] Questions about the difference charge density in the Ti core

the difference charge densities in Ti are positive. So can someone explain why the difference charge densities in Ti core are very positive? Sorry for asking this question that may look stupid. Many thanks, Ding ___ Wien mailing list Wien

Re: [Wien] Questions about difference electron density map

Dear Prof Peter Blaha, Thank you very much for your detailed explanation. Many thanks, Ding On Mon, 27 Apr 2020 at 4:25 pm, Peter Blaha wrote: > For a difference density it is of course necessary that you treat the > same states in the solids and in the atom. > While in an atom this

[Wien] Questions about difference electron density map

he results in case.scf1. Look forward to the answers. Many thanks, Ding ___ 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-archiv

[Wien] Phase of X-ray structure factors by lapw3

of structure factors by lapw3 or other component subprograms of Wien2k? Many thanks in advance, Ding ___ 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

[Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

in Appendix. (PS: Dear Professor Peter Blaha, sorry for creating a new topic as I think it is essential to get a new title to highlight my question.) Many thanks, Ding Appendix: SIN O/L (A-1)Fg (HF by Wien2k)Fg (conventional HF) 0.239697 21.680524 22.072255 0.27

[Wien] Calculation of Electron Structure Factor by lapw3

re factors are completely wrong compared to the electron structure factors converted from X-ray structure factors by Mott formula. I don't know if it is wrong to generate electron structure factors with lapw3 by directly copying case.vcoul to case.clmsum. Thank you for your help! Best reg

[Wien] dftd3 in wien2k_14

I am running wien version 14 on a machine of type DELL with operating system Fedora, fortran compiler 2013 and math libraries mkl The purpose of my calculations is to test the dftd3 bandstructure dispersive correction in Wien2k. According to the userguide, I download and compile the dftd3

[Wien] ?????? lsda

. On Thu, Apr 21, 2016 at 5:44 PM, ding <dingming...@qq.com> wrote: Dear WIEN2K users, I want to force everything but only one atom d states to be non-spinpolarized. For example, there are two Fe atoms in a unit cell, and I want to keep only one Fe atom to be spinpolarized, while the

[Wien] lsda

Dear WIEN2K users, I want to force everything but only one atom d states to be non-spinpolarized. For example, there are two Fe atoms in a unit cell, and I want to keep only one Fe atom to be spinpolarized, while the other to be non-spinpolarized. Would anyone tell me how to carry out this

[Wien] ?????? Antiferromagnetic LDA+U calculation error indm file not found

Dear saurabh, Maybe you should copy the case.indm to case.indmc. Mingcui -- -- ??: "saurabh singh";; : 2015??10??24??(??) 8:35 ??: "wien"; :

[Wien] dos of bcc iron

Dear all I am calculating the density of states of the bcc iron, the lattice parameter is 5.416902 Bohr, the space group is NO. 229, the problem I encoutered is that when calculating the density of states, the plotted range of energy is alway less than the Fermi level, ‍ I see in the case.int

Re: [Wien] dos of bcc iron

of bcc iron Sometimes you have to increase the emax in case.in1 K-VECTORS FROM UNIT:4 -7.0 ***2.5***13 red emin/emax/nband De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de ding dingming...@qq.com Enviado: jueves, 24 de julio

Re: [Wien] Fwd: Re: how to determine hund's rule coupling

Dear Silke, Thanks for your reply, I want to calculate the Hund's rule coupling J of p orbitals in Graphene. Best, Mingcui Ding -- Original -- From: Peter Blaha;pbl...@theochem.tuwien.ac.at; Date: Wed, Apr 23, 2014 00:55 AM To: A Mailing list for WIEN2k

[Wien] how to determine hund's rule coupling

Dear all, I want to calculate the effective hund's rule coupling of atom, is there a method to the effective hund's rule coupling by wien2k? I know one can use constraint LDA to calculate the effective U. Thanks Mingcui Ding Tongji University

[Wien] symmetry in wannier

Dear Wannier users, How to apply symmetry protection in Wannier 90 code? The unit cell is LaFeAsO, the space group is 129_P4/nmm, and one unit cell contains two equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the effecitve tight binding Hamiltionian. But I found that the

[Wien] restart

Dear all, What does restart in the case.dayfile mean as is shown in the following: :ENERGY convergence: 1 0.1 .00185000 :CHARGE convergence: 1 0.1 -.052 restart stop Best wishes! Mingcui Tongji university,China -- next part --

[Wien] Crystal field splitting in empty 3d band of Fe2O3

in advance for your help, -- Yang Ding http://www.aps.anl.gov/Users/Scientific_Interest_Groups/HPSynC/people/%7EYDing.html Staff Scientist RM-B3180/Blgd-401 HPSynC at Advanced Photon Source Argonne National Laboratory 9700 S. Cass Avenue Argonne, IL 60439 Phone: 630-252-6288 Email: yangding