[Wien] Correct Script Structure Optimization

, -- *Research Education Assistant Hüsnü KARA* *PhD Candidate* *Department of Physics, Faculty of Science and Arts, Yıldız Technical University* *Office: E-1025* *Office Phone: +902123834275* *Davutpaşa Campus, 34220 Esenler / İstanbul / Turkey* ___ Wien mailing

Re: [Wien] Correct Script Structure Optimization

, 2014-02-07 10:16 GMT+02:00 hüsnü kara husnukar...@gmail.com: Dear Miss/Mrs./Mr. I just started to use WIEN2k. I want to do structure optimization. I have tried to write correct script, but I have not accomplished. There are two script files in addition. First is the original script, second

[Wien] Band Structure Calculation

Dear Mr./Mrs./Miss. I just started to use WIEN2k. I got structure optimization for TiC. Now, I study to get band structure with SCF Calculation including SOC(spin-orbit coupling) and non-SOC. Please help me? Best regards, ___ Wien mailing list

[Wien] ERROR in Spin Polarized Calculation with Spin-Orbit

* Program didn't run. Can you help me? With regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] Wien2k installation

@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 -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey

[Wien] Error

Dear Wien2k Users, After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50 I get hup: Command not found. error. Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey

[Wien] so error

Unknown Unknown Unknown lapw0 004039E9 Unknown Unknown Unknown stop error Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey

Re: [Wien] Error

Ok. Thank you With Regards, 3 Haz 2014 15:37 tarihinde Brahim ABRAIME b.abra...@gmail.com yazdı: I think that this error has no effect on your calculation,that's what they told me before 2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com: Dear Wien2k Users, After this command

[Wien] SCF doesn't run after initso_lap

? With regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] SCF doesn't run after initso_lap

On Mon, 23 Jun 2014, hüsnü kara wrote: Dear Wien Users, I did structure optimization and I got regular initialization. I runned the SCF calculation for spin poarized case.(runsp_lapw -ec 0.1 -cc 0.1 -Nl -i 50) I saved the results. Then I used initso_lapw command in terminal

[Wien] hup:Command not found

LAPW2 END CORE END CORE END MIXER END stop *Why does it write hup: Command not found.?* -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien

Re: [Wien] hup:Command not found

Ok. Thank you With regards, 25 Haz 2014 19:37 tarihinde wasim raja Mondal wasimr.mon...@gmail.com yazdı: Hi, It is not error. Your calculation is correct. You can find discussion about hup command in the mailing list. Regards wasim On Wed, Jun 25, 2014 at 12:14 PM, hüsnü kara

[Wien] nn.def file

','formatted',0* Please, could you tell me about my meaning of these. Are there any problems? Best regards, Hüsnü Kara ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

Re: [Wien] nn.def file

. It's just WIEN2k's way of managing I/o. As long as the nn.error is empty after nn runs, all is good. Cheers Kevin Jorissen On Aug 21, 2014, at 10:12 AM, hüsnü kara husnukar...@gmail.com wrote: Dear Wien Users, After I regulate StructGen, I looked at inside of nn.def file: *66

[Wien] mBJ Calc.

, -- Hüsnü Kara ___ 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 Calc.

by It doesn't work? Which problem occurs? On Thu, 21 Aug 2014, hüsnü kara wrote: Dear Wien Users, I tried to get mBJ Calculation for non-polarized case. 1- StructGen 2- Initialization Calc. 3- Run Scf 4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps It doesn't work

[Wien] symmetso.def error

',0 42,'so.dmatup', 'unknown','formatted',0 62,'so.dmatup_so', 'unknown','formatted',0 43,'so.dmatdn', 'unknown','formatted',0 63,'so.dmatdn_so', 'unknown','formatted',0 Best regards, -- Hüsnü Kara

Re: [Wien] symmetso.def error

Unknown Unknown libc.so.6 7F2CD2ADE78D Unknown Unknown Unknown lapw0 004039E9 Unknown Unknown Unknown stop error *I know that this error is about version 12.1 of wien2k. * 2014-08-27 9:03 GMT+03:00 hüsnü kara

[Wien] Transport Calculation

? $name.energy_?? pip) ; open(ENE,$name.energy); } Best Regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] Fermi Level

Regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING

Re: [Wien] Fermi Level

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 -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University

[Wien] Relaxation

ruct , nsp_2.struct, nsp_?.struct. Thanks for in advance, Best Regards, Hüsnü -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwi

[Wien] Output in case.trace

Dear Wien Community, [image: Satır içi resim 1] The unit of column 4 is e/(unit cell)? Best Regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien

[Wien] Help about mBJ

? Best Regards, Hüsnü Kara --- ___ 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] Lattice thermal conductivity

Dear Peter Blaha and Wien Users, Is there any free code to calculate lattice thermal conductivity by Wien2k output? Best Regards, -- Hüsnü Kara ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo

Re: [Wien] Help about mBJ

Hi, I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV with mBJ Best Regards, 2017-03-29 13:43 GMT+03:00 hüsnü kara <husnukar...@gmail.com>: > Dear Wien Users, > > I study on magnetic quaternary-Heusler alloys. I did band structure > calculations wi

Re: [Wien] Help about mBJ

Hi, It is not from experiment, from theoretical investigation, yes it does not exist. Best Regards, 2017-03-29 14:22 GMT+03:00 hüsnü kara <husnukar...@gmail.com>: > Hi, > > I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV > with mBJ > > Best Regar

[Wien] Band structure and Dos contradiction of an alloy

wrong for bandstructure calculations but I know that I`m not wrong for bandstructure calculations. So if it is possible, could you check it? I can send you my struct file and my regular scf result. Best Regards, -- Hüsnü Kara ___ Wien mailing list Wien

Re: [Wien] Band structure and Dos contradiction of an alloy

ttup/dn files. You will see that the DOS is just very > small but clearly non-zero. > > There is no contradiction between DOS and bands and the literature is > wrong. > > On 03/21/2018 12:47 PM, hüsnü kara wrote: > >> Hi, >> >> My struct file and my regula

Re: [Wien] Band structure and Dos contradiction of an alloy

dnesday 2018-03-21 09:55, hüsnü kara wrote: > > Date: Wed, 21 Mar 2018 09:55:37 >> From: hüsnü kara <husnukar...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeu

[Wien] Band structure and Dos contradiction of an alloy

result. Please, could you check these results? Best Regards, -- Hüsnü Kara ___ 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