[Wien] phonon calculation
Dear Ghosh, My system also belongs to this space group, but whatever I try, It is not possible for me. I have done the examples of PHONON. But it doesn't work for my case. Have you used it without any problem? Yours, Mohaddeseh 2010/2/10 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in The demo version is only for Fm-3m space group. In case your system belongs to this space group, I guess you can do it. The case.d45 can be easily generated by PHONON for TiC as is given in the manual for Wien2k and PHONON. -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *mohaddeseh abbasnejad *Sent:* Tuesday, February 09, 2010 6:33 PM *To:* wien at zeus.theochem.tuwien.ac.at *Subject:* [Wien] phonon calculation Dear all, I want to calculate phonons based on forces calculated by WIEN2k. I tried to use phonon software by Parlinski. So I installed DemoPhonon, ver. 3.11 on Windows xp and run it. Unfortunately, the case.d45 file which is required to use in WIEN2k, doesn't generate. Would you please help me what I should do? Thanks in advance. Yours, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100210/5fe8d6ec/attachment.htm
[Wien] init_phonon_lapw
Dear users, Trying to convert Mo.d45 (the example of Wien) to Mo.dat (for phonon calculations), i encountered this error message: Fatal Error occured: Error reading file: X.d45 Program terminated. c: Subscript out of range. Does anyone have a comment? How should i fix this problem? Thank You -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100313/bcf8bbd2/attachment.htm
[Wien] Born effective charge
Dear users, I was wondering if it is possible to calculate the born effective charge using WIEN2k? How should I calculate the electronic dielectric tensor elements? Thanks in advance, Yours, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100416/8360d8f6/attachment.htm
[Wien] How to find the stress values?
Dear users, I want to relax my structure, and i need to know the stress on the cell. Is there anywhere i could find the stress values? Thank You -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100418/6ad3e6dc/attachment.htm
[Wien] problem in k-parallel execution
Dear users, I have problem in parallel computation. I don't have any problem during instalation. I have installed WIEN2k using intel ifort 11 compiler and mkl 9.0 on intel core 2 duo CPU. However in the stage of configure Parallel execution, I just selected remote shell as ssh and put the other two commands as no. Now, as I try to do parallel providing the .machines file as follow: 1:mohaddeseh-laptop 1:mohaddeseh-laptop granularity:1 extrafine:1 and using this command: run_lapw -I -i 40 -p -cc 0.01 -ec 0.01 -fc 0.1 I face such a thing: The authenticity of host mohaddeseh-laptop' can't be established. RSA key fingerprint is bb:5b:fc:9a:7a:58:48:81:8e:04:96:da:82:6e:3d:58. Are you sure you want to continue connecting (yes/no)? 74.084u 1.244s 1:25.09 88.5% 0+0k 0+0io 0pf+0w The authenticity of host mohaddeseh-laptop' can't be established. RSA key fingerprint is bb:5b:fc:9a:7a:58:48:81:8e:04:96:da:82:6e:3d:58. Are you sure you want to continue connecting (yes/no)? and the program will be stopped. Such an error also happanes in the graphical user interface w2web. Running the program, it opens a window named OpenSSH asking mohad at mohaddeseh-laptop's password: and as I enter the password, it gives such an error: Could not grab keyboard. A malicious client may be eavesdropping on your session. I also have tried to put the Shared Memory Architecture as yes, but I don't know which commands I should use for defining parameters that appears in RP_LIBS, FPOPT, and MPIRUN. I just have openmpi installed on my pc. Would you please help me what is the problem and how can I fix it? Thanks in advanced. Sincerely yours, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100728/b7169bbe/attachment.htm
[Wien] error in run_lapw
Dear users, I have installed wien version 9 successfully (without any error) on my computer (Linux CentOs 5.4, 2.6.18-164.el5 # x86_64 GNU/Linux), fortran compiler ifort 10, using these commands: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/mkl/9.0/lib/em64t -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread However, as I try to run the program by run_lapw, I receive this error and it stops. LAPW0 END forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lapw1 00489A36 Unknown Unknown Unknown lapw1 00489C34 Unknown Unknown Unknown lapw1 004813E8 Unknown Unknown Unknown lapw1 00427454 hamilt_ 375 hamilt_tmp_.F lapw1 00415210 calkpt_ 156 calkpt_tmp_.F lapw1 00443D87 MAIN__ 60 lapw1_tmp_.F lapw1 0040C242 Unknown Unknown Unknown libc.so.6 0034FCA1D994 Unknown Unknown Unknown lapw1 0040C169 Unknown Unknown Unknown stop error I was wondering if anyone could help me. Thanks in advance. Best regards, - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101021/2f3f8d6f/attachment.htm
[Wien] error in run_lapw
Dear users, I have installed wien version 9 successfully (without any error) on my computer (Linux CentOs 5.4, 2.6.18-164.el5 # x86_64 GNU/Linux), fortran compiler ifort 10, using these commands: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/mkl/9.0/lib/em64t -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread However, as I try to run the program by run_lapw, I receive this error and it stops. LAPW0 END forrtl: severe (71): integer divide by zero Image PCRoutineLine Source lapw1 00489A36 Unknown Unknown Unknown lapw1 00489C34 Unknown Unknown Unknown lapw1 004813E8 Unknown Unknown Unknown lapw1 00427454 hamilt_ 375 hamilt_tmp_.F lapw1 00415210 calkpt_ 156 calkpt_tmp_.F lapw1 00443D87 MAIN__ 60 lapw1_tmp_.F lapw1 0040C242 Unknown Unknown Unknown libc.so.6 0034FCA1D994 Unknown Unknown Unknown lapw1 0040C169 Unknown Unknown Unknown stop error I was wondering if anyone could help me. Thanks in advance. Best regards, - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101021/786e9e57/attachment.htm
[Wien] error in run_lapw
Dear Dr. Blaha, Thanks for your reply. I have tested it for some examples including TiC, Rutile TiO2. and in all cases, it has failed to run any more. Yours, On Fri, Oct 22, 2010 at 10:37 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: First of all, you should always upgrade to the latest WIEN2k version. Second: You do not tell us any detail about the calculations. Is this TiC ? Could you run anything and only one particular case produces an error ? Nobody can help you without details. Am 21.10.2010 19:56, schrieb mohaddeseh abbasnejad: Dear users, I have installed wien version 9 successfully (without any error) on my computer (Linux CentOs 5.4, 2.6.18-164.el5 # x86_64 GNU/Linux), fortran compiler ifort 10, using these commands: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/mkl/9.0/lib/em64t -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread However, as I try to run the program by run_lapw, I receive this error and it stops. LAPW0 END forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lapw1 00489A36 Unknown Unknown Unknown lapw1 00489C34 Unknown Unknown Unknown lapw1 004813E8 Unknown Unknown Unknown lapw1 00427454 hamilt_ 375 hamilt_tmp_.F lapw1 00415210 calkpt_ 156 calkpt_tmp_.F lapw1 00443D87 MAIN__ 60 lapw1_tmp_.F lapw1 0040C242 Unknown Unknown Unknown libc.so.6 0034FCA1D994 Unknown Unknown Unknown lapw1 0040C169 Unknown Unknown Unknown stop error I was wondering if anyone could help me. Thanks in advance. Best regards, - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com mailto:m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101023/f3f0dc51/attachment.htm
[Wien] required help in constructing supercell
Dear Arqum hashmi, This is not a serious problem. You only need to change the name of TiC to the name of the directory you are working in. In your case, it should be changed to super.struct (instead of TiC.struct). Yours, Mohaddeseh -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - 2012/1/18 arqum hashmi arqumhashmi at yahoo.com Dear Users i have problem in constructing supercell. as given in userguide i Create a new directory, copy the original TiC.struct file into it and when i run supercell it gives this error. hashumi at spin4:~/WIEN2k/TiC/super x supercell cut: super.struct: No such file or directory /home/hashumi/WIEN2k/supercell: Command not found. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/hashumi/WIEN2k/supercell supercell.def failed Please can anyone tell me about his problem and how can i solve it. i will be very thankful to you. Thanks and regards Arqum hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120118/04c6aa8e/attachment.htm
[Wien] converting *.struct format to another format
Dear David, I am really thankful. Yours, Mohaddeseh On Thu, Mar 8, 2012 at 7:10 PM, Parker, David S. parkerds at ornl.gov wrote: Mohaddeseh, it is simple; use the command x structxyz or x struct2cif and it should work (provided you have a struct file). Best, David Parker On 3/8/12 10:25 AM, mohaddeseh abbasnejad m.abbasnejad at gmail.com wrote: Dear users, Whatever I try to convert the *.struct file to either *.xyz or *.cif format using struct2xyz or struct2cif , it gives me such message: GTFNAM - Exactly one commandline argument has to be given. Would you please guide me to solve the problem. Yours, Mohaddeseh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120308/67ac501e/attachment-0001.htm
Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1
Dear Gavin Abo, Thank you very much for your help. I could solve it. However, I can not have the PostScript format in the w2web. However, it saves correctly. Is there any way to have it? Regards, Mohaddeseh On 4/20/18, Gavin Abo <gs...@crimson.ua.edu> wrote: > There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the > post [1] that you can use (or band.patch and scf.patch [5,6] at [7] > could be used instead). > > If you choose to use the patch files. The following is what I do. > > First, I go to [7]. I click on band.patch on the webpage, then I click > on the Raw button followed by getting the url from the bar of my web > browser (Firefox). In other words, the url: > > https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch > > Then in the terminal on my Linux system using the obtained url, I do for > example: > > username@computername:~/Desktop$ cd $WIENROOT/SRC_w2web/htdocs/exec > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget > https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch > ... > 2018-04-19 18:38:34 (5.32 MB/s) - ‘band.patch’ saved [63/63] > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget > https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/scf.patch > ... > 2018-04-19 18:39:10 (16.0 MB/s) - ‘scf.patch’ saved [114/114] > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b band.pl > band.patch > patching file band.pl > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b scf.pl > scf.patch > patching file scf.pl > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html > (The text of the code in the post can be copied and pasted into a text > editor to create the band.pl and scf.pl files) > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html > [3] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html > [4] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17179.html > [5] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html > [6] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html > [7] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 > > On 4/19/2018 11:30 AM, mohaddeseh abbasnejad wrote: >> >> Dear experts, >> >> Hello, >> >> Recently, I have installed WIEN2k version 17.1. >> After I installed it successfully, I tried to test it running >> different tasks. >> Every things went as well. However, I could not do bandstructure >> calculations. >> In fact, when doing lapw1 -band command, it looks for the file with >> inc prefix in the another directory than >> the one I am doing calculations in. >> I was wondering if you can help me solving the problem. >> Thanks in advance. >> >> Regards, >> Mohaddeseh > > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding bandstructure calculation in WIEN2k 17.1
Thank you so much. I will give it a try. Regards, Mohaddeseh On 4/20/18, Gavin Abo <gs...@crimson.ua.edu> wrote: > It depends on what Linux distribution you are using. > > For example, if you are using Ubuntu, evince should be the default > PostScript viewer [ https://help.ubuntu.com/community/Evince ]. If not > installed, you should be able to install it with: > > sudo apt-get install evince > > If you are using Fedora [ > https://ask.fedoraproject.org/en/question/43700/where-can-i-download-the-latest-version-of-evince-pdf-document-viewer-rpm-from/ > ]: > > yum install evince > > If you prefer a different PostScript viewer, you would have to use a > search engine to look up how to install it for your Linux distribution. > In Ubuntu, you can also use the search box in the Ubuntu Software Center > [ https://en.wikipedia.org/wiki/Ubuntu_Software_Center ] to find other > PostScript viewers. For other Linux distributions, you would have to > check your operating system documentation to see what GUI package > manager is available. > > If the plot (jpg) is not displaying in w2web, you may have to install > ghostscript, for example [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02412.html > ]: > > yum install ghostscript > >> Thank you very much for your help. >> I could solve it. >> However, I can not have the PostScript format in the w2web. However, >> it saves correctly. >> Is there any way to have it? > ___ > 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 > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding calculation of optical properties
Thank you for your reply. Bests, Mohaddeseh On Sun, Oct 18, 2020 at 6:06 PM Tran, Fabien wrote: > For a particular system: > By comparing the DFT result to the one obtained with an accurate method > (e.g., experiment, BSE, GW, hybrid) if available. > If no exp/BSE/GW/hybrid result is available, search for information in the > literature about the accuracy of the DFT method for systems similar to > yours. > > In general: > Read the literature. > > > From: Wien on behalf of Mohad > Abbasnejad > Sent: Saturday, October 17, 2020 1:09 PM > To: A Mailing list for WIEN2k users > Subject: [Wien] Regarding calculation of optical properties > > Dear experts, > > Actually, one of the challenging problems in calculating the optical > properties by DFT method (using PBE or mbJ) is its accuracy. So, how is it > possible to demonstrate the reliability of the results obtained by this > method? > Any comments would be appreciated. > > Regards, > Mohaddeseh > ___ > 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 > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding adding BoltzTraP to WIEN2k in graphical interface w2web
Dear users. Hello everyone I was wondering if you would guide me how I can add Boltztrap in the tasks part of graphical interface w2web. I have installed Boltztrap using the pip command. I have also exported the PATH of boltztrap to .bashrc. Any help would be appreciated. Best regards. Mohaddeseh -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding adding BoltzTraP to WIEN2k in graphical interface w2web
Dear Gavin Abo Thank you for your help. Regards, Mohaddeseh On Tue, Feb 16, 2021 at 5:14 PM Gavin Abo wrote: > Probably, nobody in this mailing list can help you with that. That is > because the WIEN2k users that developed and hosted the add_boltz2_to_w2web > package for doing that changed its availability from public to private. > > A long time ago, I think a WIEN2k user mentioned to me in a private > communication that they got a newer version of that package in a Facebook > group after getting accepted to the private group, which should be at: > > https://www.facebook.com/groups/wien2k.Algeria > > However, I'm not a member of that group, so I don't know if that is > available or supported there today. You would have to try joining the > group yourself to find out. > > If I recall correctly, the add_boltz2_to_w2web package had some plotting > functionality that might have been helpful. However, beyond that it might > not have been so useful. > > It is likely better to learn how to use the btp2 terminal commands instead > (that do not use w2web) that are given in the BoltzTraP2 tutorial: > > https://gitlab.com/sousaw/BoltzTraP2/-/wikis/tutorial > > That is because when users encounter WIEN2k calculations that require a > HPC (high computing cluster) system, those calculations need terminal > commands submitted in a job script: > > http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html > > The add_boltz2_to_w2web using BoltzTraP2 would provide a calculated result > for ZT using: > > ZT = σS^2T/ke > > However, as you can see, the result is usually incorrect as it neglected > the significant kl contribution: > ZT = σS^2T/(ke + kl) > > where > > σ is the electrical conductivity > S is the Seebeck coefficient > T is Temperature > ke is the electronic thermal conductivity > kl is the lattice thermal conductivity > > Other DFT software such as VASP and Quantum Espresso should be able to > calculate kl using software such as phono3py and almabte: > https://phonopy.github.io/phono3py/ > https://almabte.bitbucket.io/ > > Unfortunately, I have not heard of an interface program for WIEN2k yet > that can calculate kl. You can read about why the WIEN2k kl calculation > was not supported by phono3py at: > > https://sourceforge.net/p/phonopy/mailman/message/35680830/ > On 2/16/2021 3:18 AM, Mohaddeseh Abbasnejad wrote: > > Dear users. > > Hello everyone > > I was wondering if you would guide me how I can add Boltztrap in the tasks > part of graphical interface w2web. I have installed Boltztrap using the pip > command. I have also exported the PATH of boltztrap to .bashrc. > Any help would be appreciated. > > Best regards. > Mohaddeseh > > > > > -- > - > Mohaddeseh Abbasnejad, > Assistant Professor of Physics, > Faculty of Physics, > Shahid Bahonar University of Kerman, > Kerman, Iran > P.O. Box 76169-133 > Tel: +98 34 31322199 > Fax: +98 34 33257434 > Cellphone: +98 917 731 7514 > E-Mail: mohaddeseh.abbasne...@gmail.com > Website: academicstaff.uk.ac.ir/moabbasnejad > - > > ___ > 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 > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding "gather_energy.pl"
Dear experts, Hello I have installed WIEN2k version 21.1 successfully. However, there is no "gather_energy.pl" file in the installed directory. Any help would be appreciated. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding "gather_energy.pl"
Dear Gavin Abo, Thanks for your help. I had installed BoltzTraP2 using the pip command. Now, I installed the code directly and I also modified the "gather_energy.pl" file using a patch for that. However, I receive the following error: user@user-Standard-PC-i440FX-PIIX-1996:~/Malekloo/final-scf$ ~/boltztrap-1.2.5/util/gather_energy.pl final-scf -up cat: 'final-scf.energyup_??': No such file or directory Any help would be appreciated. Regards, Mohaddeseh On Sat, Aug 14, 2021 at 7:22 PM Gavin Abo wrote: > Are you perhaps referring to the gather_energy.pl in the > BoltzTraP.tar.bz2 file downloadable at [1] as well as the patch available > for it at [2]? > [1] > https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/ > [2] https://github.com/gsabo/BoltzTraP-Patches/tree/master/1.2.5 > > > On 8/14/2021 8:47 AM, Mohaddeseh Abbasnejad wrote: > > Dear experts, > > Hello > > I have installed WIEN2k version 21.1 successfully. > However, there is no "gather_energy.pl" file in the installed directory. > Any help would be appreciated. > > Regards, > Mohaddeseh > > -- > - > Mohaddeseh Abbasnejad, > Assistant Professor of Physics, > Faculty of Physics, > Shahid Bahonar University of Kerman, > Kerman, Iran > P.O. Box 76169-133 > Tel: +98 34 31322199 > Fax: +98 34 33257434 > Cellphone: +98 917 731 7514 > E-Mail: mohaddeseh.abbasne...@gmail.com > Website: academicstaff.uk.ac.ir/moabbasnejad > - > > > ___ > 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 > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding BoltzTraP2 for spin polarized materials
Dear experts, Hello, I Hope you are doing well. I was wondering if you could help me how I am able to run BoltzTraP for spin polarized materials. Any help would be appreciated. Regards, M. Abbasnejad -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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
