[Wien] mBJ and the states in the energy gap
Hello all, I am running simple supercell calculations of MgH2 with H vacancies. The purpose of these calculations is to obtain changes in optical properties due to existence of H vacancies in this system. Since obtaining the proper energy gap is essential, I have tried both scissor shift and mBJ method. mBJ is giving excellent agreement with experiment, however I am not sure if the position of vacancies intergap states is good. Scissor shift results looks more reasonable, according to obtained influence of gap states to the visible part of spectrum. Does anyone know just how good the mBJ is for description of states in the gap? If it is not, what can be done to improve the description of these states (using Wien2k)? Thanks in advance, Novakovic Nikola ___ 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] 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" 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 know the makeup of this > hybridized wavefunction (not just magnitude, but also sign). Even if > just inside the muffin-tin, this may be helpful to me. > > I have looked into the lapw7 option for direct viewing of the function, > but my basis set includes APW+lo. Anyway, a plot is not really > necessary. I have been able to look at the > density in the relevant energy window, and this shows me the general > shape, but I want to know the actual mixture. > > -- > Sincerely, > > Oliver Albertini > ___ > 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 > ___ 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
[Wien] hybridization
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 know the makeup of this hybridized wavefunction (not just magnitude, but also sign). Even if just inside the muffin-tin, this may be helpful to me. I have looked into the lapw7 option for direct viewing of the function, but my basis set includes APW+lo. Anyway, a plot is not really necessary. I have been able to look at the density in the relevant energy window, and this shows me the general shape, but I want to know the actual mixture. -- Sincerely, Oliver Albertini ___ 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] mBJ
I think that error typically happens when users try to enter exactly the command in the usersguide: cp $WIENROOT/SRC_templates/case.inm_vresp case.inm_vresp However, 'case' is only a general placeholder, and you need to replace 'case' with the actual name of your calculation [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015250.html ]: cp $WIENROOT/SRC_templates/case.inm_vresp ScN-3.inm_vresp However, in the newer Wien2k versions (13.1 or higher), you just run the init_mbj_lapw script, which does this automatically and can help avoid user error in creating case.inm_vresp. Of course, after creating ScN-3.inm_vresp, you need to run one iteration (run[sp]_lapw -NI -i 1) as it says in the usersguide to generate the case.vresp* files (non-empty ScN-3.vrespsum). On 10/30/2014 11:00 AM, Mohammed Abujafar wrote: Dear Tran and WIEN2k users, I have followed the procedure mentioned in the manual step by step.I have an old version.For sure I have run a regular initialization and scf cycle using LDA.I have generated the files case.inm_vresp and case.r2v too.I have run one more scf-cycle without errors in order to generate case.vresp* files and no errors shown up.To save LDA calculations I did "save_lapw -d pbe". After that I edit indxc=28 in the file case.in0 and then I did "cp case.in0 case.in0_grr" and change indxc in case.in0_grr to 50. At the end I have run another scf cycle and I got the following: [mabujafar@localhost ScN-3]$ run_lapw -NI -i 1 LAPW0 END forrtl: severe (24): end-of-file during read, unit 28, file /home/mabujafar/WIEN2k/ScN-3/ScN-3.vrespsum Image PCRoutineLineSource lapw0 080FFF40 Unknown Unknown Unknown lapw0 080FE7D1 Unknown Unknown Unknown lapw0 080D346A Unknown Unknown Unknown lapw0 080AB5C2 Unknown Unknown Unknown lapw0 080BBA0D Unknown Unknown Unknown lapw0 080779B2 Unknown Unknown Unknown lapw0 08049C36 Unknown Unknown Unknown libc.so.6 00642E16 Unknown Unknown Unknown lapw0 08049B61 Unknown Unknown Unknown > stop error You are right, the file case.vrespsum is still empty.How can I fix it? Thanks a lot for your answer. With best regards Mohammed ___ 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] [wien] DOS-SO
Dear Gavin,You are right.It has been done without errors.Thank you very much for your answer.With best regardsMohammed ___ 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] mBJ
Dear Tran and WIEN2k users,I have followed the procedure mentioned in the manual step by step.I have an old version.For sure I have run a regular initialization and scf cycle using LDA.I have generated the files case.inm_vresp and case.r2v too.I have run one more scf-cycle without errors in order to generate case.vresp* files and no errors shown up.To save LDA calculations I did "save_lapw -d pbe". After that I edit indxc=28 in the file case.in0 and then I did "cp case.in0 case.in0_grr" and change indxc in case.in0_grr to 50.At the end I have run another scf cycle and I got the following:[mabujafar@localhost ScN-3]$ run_lapw -NI -i 1 LAPW0 ENDforrtl: severe (24): end-of-file during read, unit 28, file /home/mabujafar/WIEN2k/ScN-3/ScN-3.vrespsumImage PC Routine Line Source lapw0 080FFF40 Unknown Unknown Unknownlapw0 080FE7D1 Unknown Unknown Unknownlapw0 080D346A Unknown Unknown Unknownlapw0 080AB5C2 Unknown Unknown Unknownlapw0 080BBA0D Unknown Unknown Unknownlapw0 080779B2 Unknown Unknown Unknownlapw0 08049C36 Unknown Unknown Unknownlibc.so.6 00642E16 Unknown Unknown Unknownlapw0 08049B61 Unknown Unknown Unknown > stop error You are right, the file case.vrespsum is still empty.How can I fix it?Thanks a lot for your answer.With best regardsMohammed ___ 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
[Wien] Problem with DFT-D3
Dear WIEN2k users, It could eventually happen that the forces calculated by the DFT-D3 package are completely wrong. At the moment it is not clear what is the reason for this. This is due to either a programming error in DFT-D3 or a bug in some version(s) of the intel compiler. To avoid the problem, the best solution is to compile the DFT-D3 package (that can be downloaded from the webpage of S. Grimme) with the flag "-C" instead of "-O" in the Makefile. Then the forces should be ok. F. Tran ___ 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] lapw2 error
I don't see a "save_lapw" step between "runsp_lapw -p" and "initso_lapw" [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html ]. Without save_lapw, maybe there is some mixing of non-SO and SO files that lead to the error, because when I started with just your struct file and did: init_lapw -b -sp -numk 2500 initso_lapw (default settings and no RLOs) runsp_lapw -p -so it seemed to run fine without the reported error for the 8 cycles that I tested it for. On 10/29/2014 2:46 AM, Wanxiang Feng wrote: Dear Prof. Blaha, I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with the spin polarized case and SOC. The standard flow is: init_lapw -b -sp -numk 2500 runsp_lapw -p initso_lapw runsp_lapw -p -so The "runsp_lapw -p" can normally finish, but the "runsp_lapw -p -so" always gives a error "L2main - QTL-B Error". I have searched the mailing list and tried many times to adjust the linear energy of every atom, but I never succeeded. Attachment is the structure file, could you help me to find out the reason? Thanks in advance. W. Feng ___ 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
