[Wien] To know about Space Group of a Supercell

Dear Wien2k users, I am using Wien2k for a Supercell calculation but after making Supercell the space group is shown to be undefined. But I need to know the space group. Could anyone please tell me how can I get that space group. Thank you. Santu Baidya India, kolkata-700098 SNBNCBS

[Wien] Generating Structure of a spacegroup Problem :(

please tell me what is the problem here. Thanks . Santu Baidya SRF SNBNCBS Material Science Kolkata-700098 -- *"The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!!" SANTU * -- next part -- An HTML atta

[Wien] Problem regarding generating structure with hexagonal unit cell(P6_3/mmc)

ell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF SNBN

[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)

ell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF, SNBN

[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)

. > > Of course, since you have opted not to provide sufficient information > about your structure this is just a guess, and could well be wrong. If > you want sensible responses you MUST provide more information. > > On Mon, Feb 11, 2013 at 8:06 AM, Santu Baidya > wrote: >

[Wien] Problem in calculating optical conductivity

ail: cannot open `+2' for reading: No such file or directory I have also verified if the error is system dependent or not by doing calculation on other systems, but I got the same error. Could anyone please tell me about the problem. Thanks in advance. Santu Baidya SRF, CMPMS, SNBNCBS,

[Wien] Problem in symmetry during initializing for Spin-orbit Calculation

orbit calculation. But this type of error never appeared. Could any one please tell me what is the actual reason behind it. Thanks in advance. Santu Baidya SRF, Material Science Department, SNBNCBS, Kolkata-700098 -- *"The happiest people do not always have the best of all,* * they simply

[Wien] Problem with initialization for Spin-orbit coupling in symmetso program

ently asked questions but I did not get it. So Could any one please give me the reason for this problem. Thanks in advance. Santu Baidya PhD Student SNBNCBS Kolkata-700098 -- *"The happiest people do not always have the best of all,* * they simply appreciate what they find on their

[Wien] Problem with initialization for Spin-orbit coupling in symmetso program

e mailing list. > > Am 24.05.2012 19:10, schrieb Santu Baidya: > >> Dear Wien2k users, I am using WIEN2k_07.3 (Release 13/8/2007) for doing >> GGA+SO calculation on a double perovskite compound A2BB'O6 with P21/n (14 >> No.) spacegroup. I first >> did a simp

[Wien] Problem in making antiferromagnetic structure

version WIEN2k_12.1 to get the antiferromagnetic structure. I do antiferromagnetic calculation by making Co ions inequivalent in case.struc file. Thanks in advamce. Santu Baidya SRF, CMPMS SNBNCBS *"The happiest people do not always have the best of all,* * they simply appreciate what they fi

Re: [Wien] Problem in making antiferromagnetic structure

Dear Michael Sluydts, yes I have tried it several times and during "init_lapw" I am getting the error: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CH

[Wien] Fatband calculation using relativistic basis

ion continued without fat-bands SPAGH END 0.310u 0.194s 0:00.50 100.0%0+0k 0+14088io 0pf+0w Can anyone tell me the exact procedure to calculate fatband in relativistic basis. Thanks in advance, Santu Baidya SRF, SMPMS SNBNCBS Kolkata *"The happiest people do not always have the bes

Re: [Wien] Fatband calculation using relativistic basis

MULT= 2 ISPLIT=-1 tot,d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),d5/2(5/2), JATOM 4 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz, JATOM 5 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz, JATOM 6 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz, Can any one tell me please if I am missing something. Thanks. Santu

Re: [Wien] Fatband calculation using relativistic basis

. Could any one please tell me if I have missed anything. What I am doing is spin-orbit calculation and I want to see fatband according to J quantum no. as we know l and s quantum no. are not good quantum no. anymore. That is the reason I am looking for fatband under |j> basis. Thanks. Santu Bai

Re: [Wien] Fatband calculation using relativistic basis

et fatbands? Please tell me if I did mistake. Thanks again. Santu Baidya ___ 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-archi

Re: [Wien] Fatband calculation using relativistic basis

something. Can you give some suggestion? Thank you very much, Santu Baidya ___ 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

Re: [Wien] Fatband calculation using relativistic basis

0.00737 >> 0.7 0.00251 0.00113 0.00203 0.00162 0.00113 >> >> How can it be possible!!! >> >> Am I missing something. Can you give some suggestion? >> >> Thank you very much, >> >> Santu Baidya >> >> >> >> >> >>

[Wien] Suggest me any source documents about XMCD in wien2k steps.

an I learn XMCD calculation in wien2k. Thanks. Santu Baidya SRF, CMPMS SNBNCBS Kolkata-700098 *"The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!!" SANTU * ___ Wi

[Wien] QTL-B error,,,LAPW2 crashed

Respected Sir, I am using Wien2k package to do SpinOrbit calculation of a double perovskite compound .I have spin polarised calculation.I have done exactly same steps to do SO calculation as given in userguide. But at the end LAPW2 is crashed. In error file it is showing the error--

[Wien] how can I give rotation to an atom to go to local coordinates from global coordinates from wien2k package of version 2007????

are automatically given in case.struct_st file. But I am finding the all unit matrices in the file. So could you please suggest me anything so that I can find out m projected density of states with local coordinates. Thanking you. Santu Baidya SNBNCBS, JRF kolkata -- next part

[Wien] Born effective charge

. Santu Baidya JRF SNBNCBS KOLKATA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101215/a122b0bc/attachment.htm>

[Wien] Warning during init_lapw run

Dear Wien2k users, while I am running the init_lapw I am getting an error during selection of energy to separate core and valence states. The error is : SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) -9.2 ST

[Wien] After SO band structure calculation error

0.0% 0+0k 0+0io 14pf+0w} I donot understand what is the difficulty in running if all inputs are correct. Could u please give me any suggestion to overcome the difficulty. Thanks. Santu Baidya SNBNCBS,JRF KOLKATA -- next part -- An HTML attachment was scrubbed... URL

[Wien] Initialization error

still showing the same error. I am really confused about the problem. Could anyone please help me to solve the issue.Thanks in advance. Santu Baidya SNBNCBS,Kolkata -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/w

[Wien] How can I get value of spin-orbit coupling strength in wien2k?

Dear wien2k users, I am using wien2k version "WIEN2k_12.1" to do spin-orbit caluclation with GGA exchange-correlation functional. Could any one please tell me if it is possible to get the value of "spin-orbit coupling constant" in wien2k. Thanks in advance, Santu Baidy

[Wien] Wien2k OPTIC crashing for XMCD calculation

calculation for trial. But it gives me same "optic crash". I would like to request you to help me to solve this problem in running optic program. Is wien2k optic program is unstable for XMCD calculation ?! Thanking you in advance, Santu Baidya University of Duisburg Germany __

Re: [Wien] Wien2k OPTIC crashing for XMCD calculation

So please suggest me to know the problem here and solve it. Thankin you, Santu Baidya On 15 May 2015 at 11:59, Peter Blaha wrote: > You need spin-orbit coupling for xmcd > > Am 14.05.2015 um 20:58 schrieb Santu Baidya: > >> Dear Prof. Blaha and Wien2k users, >> &

Re: [Wien] Wien2k OPTIC crashing for XMCD calculation

Dear Gavin Abo, Thank you for your suggestions. I shall try this and see if it can remove the error. Thanks again, Santu Baidya On 15 May 2015 at 20:33, Gavin Abo wrote: > An additional comment: > > I have seen that input conversion error before when IPRINT in case.inc was &

Re: [Wien] Wien2k OPTIC crashing for XMCD calculation

nc and case.inc_st files. There is a case.incup file with no data. Thanking you , Santu Baidya On 18 May 2015 at 12:33, Peter Blaha wrote: > > Did you set IPRINT=1 in case.inc (and rerun lcore) ?? > > Check the content of the file CoO.corewfup > > > -

Re: [Wien] Wien2k OPTIC crashing for XMCD calculation

Dear Prof. Blaha, Thank you very much Prof. now it works. I did manually x lcore -dn and now optic run. Thank you very much for your help. Thanking you and with regards, Santu Baidya On 18 May 2015 at 17:20, Peter Blaha wrote: > If you look into your own log file, you can see t

[Wien] Is EMCD calculation possible using Wien2k ?

in EMCD. As it is possible to get EELS from telnes3 program. Can it be used for EMCD spectra determination using wien2k. Thanking you . Santu Baidya ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo

Re: [Wien] Is EMCD calculation possible using Wien2k ?

Dear Dr. Gavin Abo, Thanks for this information. With regards, Santu Baidya On 25 May 2015 at 22:26, Gavin Abo wrote: > EMCD calculations have been done using WIEN2k [1, 2]. > > [1] http://arxiv.org/abs/0704.1407v1 > [2] http://www.chiraltem.physics.at/Workshop2_Rusz.pdf &

Re: [Wien] Wien2k OPTIC crashing for XMCD calculation

case.inop and writes output to case.symmatup/dn. Thanks in advance. Santu Baidya On 18 May 2015 at 19:36, Peter Blaha wrote: > I have changed the docu in the UG and do not recommend anymore usage of > runsp -e lcore. > Instead the actual necessry sequence of lapw1

Re: [Wien] Wien2k OPTIC crashing for XMCD calculation

userguide it is mentioned that the broadened and unbroadened spectra are written in files case.xmcd and case.rawxmcd. Please tell me how can i get these files. Thanks, Santu Baidya On 5 June 2015 at 20:13, Gavin Abo wrote: > It looks like it is reading the XMCD line in case.inop just f

[Wien] XMCD does not give correct order of photon energy for O K edge

, Santu Baidya University of Duisburg Germany ___ 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] Calculation spin-orbit coupling with two different approach gives different results

give me completely different results -metal and insulator. Please tell me which approach should I accept as solution. I look forward to get reply. Thanking you, Santu Baidya University of Duisburg-Essen Duisburg ___ Wien mailing list Wien

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

+U+SOC calculation. Which gave me two different electronic structure for the same relaxed structure. So I have to take lowest energy structure. Thanking you and regards, Santu Baidya On 23 November 2015 at 18:58, Peter Blaha wrote: > It is well know that GGA+U calculations can end up

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

9E-05 % 1.3122E-01 when started from scratch. So for both cases :MVORD is less than 1% ? Please enlighten this little more. Thanking you and with regards, Santu Baidya On 23 November 2015 at 19:31, Laurence Marks wrote: > Let me add one small thing to what Peter said. Be care

Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results

Dear Prof. Laurence Marks, Thank you very much for your reply. So at the end I would like to ask you that in my cases :MVORD are less than 1%. So I have to choose lowest energy case. Thanking you and with regards, Santu Baidya On 23 November 2015 at 20:33, Laurence Marks wrote: > W

[Wien] Orbital character at higher energy level above fermi

approx. I can get band character at 10eV above Fermi level? I increased the emax in case.in1 to include more bands and calculated case.qtlup/dn. case.qtlup/dn contains band character only upto valence band orbital, for example, d orbital. So please suggest me some way . Thanking you, Santu Baidya

[Wien] Question regarding wien2wannier for wannier.spn file

spin as a function of k vector information to write? I look forward to receive your positive help in this regard. Thanking you and with regards, Santu Baidya University of Duisburg-Essen Germany ___ Wien mailing list Wien@zeus.theochem.tuwien.