[Wien] EFG dependence on magnetic field
Dear user I am interested to check how electric field gradient behaves when external magnetic field is applied. My question is how can we apply magnetic field in wien2k? I remember in soc calculation my choose some magnetisation direction in case.inrob file. Is it magnetic field or what? Can we apply magnetic field at some angle say H is making an angle of 32 degree with (100) axis as showmen below? Thank you M. Sajjad KAUST, KSA. -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
To apply external magnetic field Bext inside atomic sphere [1-3] and control its direction, see the section "Input for interaction with Bext (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 usersguide [4]. [1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html [2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html [3] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf P.S. The image in your email that I received was broken (missing). On 9/3/2015 2:06 PM, Muhammad Sajjad wrote: Dear user I am interested to check how electric field gradient behaves when external magnetic field is applied. My question is how can we apply magnetic field in wien2k? I remember in soc calculation my choose some magnetisation direction in case.inrob file. Is it magnetic field or what? Can we apply magnetic field at some angle say H is making an angle of 32 degree with (100) axis as showmen below? Thank you M. Sajjad KAUST, KSA. -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
Dear Gavin Thank you very much for your prompt response. What I understood is 1. run init_lapw 2. add case inorb and case.indm files with format as (I have two magnetic ions Co) == case.inorb = 3 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 0. 0. 1. direction == == case.indm = -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index == 3. use the command runsp_lapw -p -orb -cc 0.0001 -ec 0.0001 Am I right? Can we apply B_ext at some angle say 32 degree with [100]? On Fri, Sep 4, 2015 at 12:27 AM, Gavin Abo wrote: > To apply external magnetic field Bext inside atomic sphere [1-3] and > control its direction, see the section "Input for interaction with Bext > (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 > usersguide [4]. > > [1] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html > [2] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html > [3] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html > [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf > > P.S. The image in your email that I received was broken (missing). > > On 9/3/2015 2:06 PM, Muhammad Sajjad wrote: > >> Dear user >> I am interested to check how electric field gradient behaves when >> external magnetic field is applied. My question is how can we apply >> magnetic field in wien2k? I remember in soc calculation my choose some >> magnetisation direction in case.inrob file. Is it magnetic field or what? >> Can we apply magnetic field at some angle say H is making an angle of 32 >> degree with (100) axis as showmen below? >> >> Thank you >> M. Sajjad >> KAUST, KSA. >> >> >> -- >> Kind Regards >> Muhammad Sajjad >> Post Doctoral Fellow >> KAUST, KSA. >> > ___ > 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 > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
See comments below: Thank you very much for your prompt response. What I understood is 1. run init_lapw 2. add case inorb and case.indm files with format as (I have two magnetic ions Co) == case.inorb = 31 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 0. 0. 1.direction == == case.indm = -9. Emin cutoff energy 1number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index == 3. use the command runsp_lapw -p -orb -cc 0.0001 -ec 0.0001 Am I right? I think your steps look fine, but your inorb and indm files look problematic. You have two iatom lines (natorb of 2) in case.inorb, but you only have natorb set for one iatom. This is likely why you are getting the error "forrtl: severe (59): list-directed I/O syntax error, unit 5, file /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb". In case.indm, you have two "index of x atom" lines, but you have the "number of atoms" line set to 1 instead of 2. It is also noted that the effect of 8 T might be very small [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html ]. Can we apply B_ext at some angle say 32 degree with [100]? You should be able to by adjusting the "direction of Bext in terms of lattice vectors" line in case.inorb. ___ 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] EFG dependence on magnetic field
Dear Gavin Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Secondly could you please clarify to me about "adjusting the "direction of Bext in terms of lattice vectors" line in case.inorb. ". Any example please or guidance that how to make it. On Sat, Sep 5, 2015 at 5:18 PM, Gavin Abo wrote: > See comments below: > > Thank you very much for your prompt response. What I understood is > 1. run init_lapw > 2. add case inorb and case.indm files with format as (I have two > magnetic ions Co) > > == case.inorb = > 3 1 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 0. 0. 1. direction == > == case.indm = -9. Emin cutoff energy > 1 number of atoms for which density matrix is calculated 1 1 2 index of > 1st atom, number of L's, L1 > > 2 1 2 index of 1st atom, number of L's, L1 > > 0 0 r-index, (l,s)index == > > 3. use the command runsp_lapw -p -orb -cc 0.0001 -ec 0.0001 > > Am I right? > > > I think your steps look fine, but your inorb and indm files look > problematic. You have two iatom lines (natorb of 2) in case.inorb, but you > only have natorb set for one iatom. This is likely why you are getting the > error "forrtl: severe (59): list-directed I/O syntax error, unit 5, file > /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb". In case.indm, > you have two "index of x atom" lines, but you have the "number of atoms" > line set to 1 instead of 2. > > It is also noted that the effect of 8 T might be very small [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html > ]. > > > Can we apply B_ext at some angle say 32 degree with [100]? > > > You should be able to by adjusting the "direction of Bext in terms of > lattice vectors" line in case.inorb. > > ___ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in case.inorb. The program searches for file case.vorbup, if it finds it, Bext energy is add to Vxc in atomic spheres and in interstitial region [ http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 LAPW0 package" on page 6)]. Secondly could you please clarify to me about "adjusting the "direction of Bext in terms of lattice vectors" line in case.inorb.". Any example please or guidance that how to make it. For example, y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ https://en.wikipedia.org/wiki/Trigonometry ] Consider a cubic lattice with the "direction of Bext in terms of lattice vectors" set to: 1 0.62487 0 Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with octave: username@computername:~/wiendata/case$ octave octave:1> a=[1 0 0] a = 1 0 0 octave:2> b=[1 0.62487 0] b = 1.0 0.62487 0.0 octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) angle_rad = 0.55851 octave:4> angle_deg=angle_rad*180/pi angle_deg = 32.000 This gives an angle of 32 degrees with respect to the (100) axis. Reference: http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 ___ 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] EFG dependence on magnetic field
Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 1. 0.62487 0. direction == == case.indm = -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index == On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction > of Bext in terms of lattice vectors" line in case.inorb. ". Any example > please or guidance that how to make it. > > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > > > > > ___ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
Yes On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 1. 0.62487 0. direction == == case.indm = -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index == ___ 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] EFG dependence on magnetic field
Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote: > Yes > > On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > > ___ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
Did you check how much the energy is changed if you apply an external field of 8 T the Bohr magneton is approximately 58 x 10^-6 eV / T Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Montag, 7. September 2015 09:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] EFG dependence on magnetic field Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 1. 0.62487 0. direction == == case.indm = -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index == On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote: Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in case.inorb. The program searches for file case.vorbup, if it finds it, Bext energy is add to Vxc in atomic spheres and in interstitial region [ http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 LAPW0 package" on page 6)]. Secondly could you please clarify to me about "adjusting the "direction of Bext in terms of lattice vectors" line in case.inorb. ". Any example please or guidance that how to make it. For example, y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ https://en.wikipedia.org/wiki/Trigonometry ] Consider a cubic lattice with the "direction of Bext in terms of lattice vectors" set to: 1 0.62487 0 Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with octave: username@computername:~/wiendata/case$ octave octave:1> a=[1 0 0] a = 1 0 0 octave:2> b=[1 0.62487 0] b = 1.0 0.62487 0.0 octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) angle_rad = 0.55851 octave:4> angle_deg=angle_rad*180/pi angle_deg = 32.000 This gives an angle of 32 degrees with respect to the (100) axis. Reference: http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 [cid:part1.02070908.02000808@crimson.ua.edu] ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
please send to me the linke of download wien2k From: "Fecher, Gerhard" To: A Mailing list for WIEN2k users Sent: Wednesday, 9 September 2015, 14:44:02 Subject: Re: [Wien] EFG dependence on magnetic field Did you check how much the energy is changed if you apply an external field of 8 T the Bohr magneton is approximately 58 x 10^-6 eV / T Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Montag, 7. September 2015 09:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] EFG dependence on magnetic field Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 1. 0.62487 0. direction == == case.indm = -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index == On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote: Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in case.inorb. The program searches for file case.vorbup, if it finds it, Bext energy is add to Vxc in atomic spheres and in interstitial region [ http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 LAPW0 package" on page 6)]. Secondly could you please clarify to me about "adjusting the "direction of Bext in terms of lattice vectors" line in case.inorb. ". Any example please or guidance that how to make it. For example, y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ https://en.wikipedia.org/wiki/Trigonometry ] Consider a cubic lattice with the "direction of Bext in terms of lattice vectors" set to: 1 0.62487 0 Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with octave: username@computername:~/wiendata/case$ octave octave:1> a=[1 0 0] a = 1 0 0 octave:2> b=[1 0.62487 0] b = 1.0 0.62487 0.0 octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) angle_rad = 0.55851 octave:4> angle_deg=angle_rad*180/pi angle_deg = 32.000 This gives an angle of 32 degrees with respect to the (100) axis. Reference: http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 [cid:part1.02070908.02000808@crimson.ua.edu] ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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
Re: [Wien] EFG dependence on magnetic field
kindly tell how i would get master in wien 2kif you have any simple way to tell On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad wrote: Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote: Yes On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 1. 0.62487 0. direction case.indm =-9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index== ___ 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 -- Kind RegardsMuhammad Sajjad Post Doctoral FellowKAUST, KSA. ___ 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
Re: [Wien] EFG dependence on magnetic field
Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see B effects on EFG. By the way Without B_ext TOTAL ENERGY IN Ry = -89574.89353469 with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction of > Bext in terms of lattice vectors" line in case.inorb. ". Any example please > or guidance that how to make it. > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > [cid:part1.02070908.02000808@crimson.ua.edu] > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto: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 > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see B effects on EFG. Without B_ext By the way with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction of > Bext in terms of lattice vectors" line in case.inorb. ". Any example please > or guidance that how to make it. > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > [cid:part1.02070908.02000808@crimson.ua.edu] > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto: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 > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see how B effects on EFG. By the way Without B_ext TOTAL ENERGY IN Ry = -89574.89353469 with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if it finds it, > Bext energy is add to Vxc in atomic spheres and in interstitial region [ > http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section > "4.1 LAPW0 package" on page 6)]. > > Secondly could you please clarify to me about "adjusting the "direction of > Bext in terms of lattice vectors" line in case.inorb. ". Any example please > or guidance that how to make it. > > For example, > > y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ > https://en.wikipedia.org/wiki/Trigonometry ] > > Consider a cubic lattice with the "direction of Bext in terms of lattice > vectors" set to: > > 1 0.62487 0 > > Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) > with octave: > > username@computername:~/wiendata/case$ octave > octave:1> a=[1 0 0] > a = >1 0 0 > octave:2> b=[1 0.62487 0] > b = >1.0 0.62487 0.0 > octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) > angle_rad = 0.55851 > octave:4> angle_deg=angle_rad*180/pi > angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > [cid:part1.02070908.02000808@crimson.ua.edu] > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto: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 > > > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > ___ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG dependence on magnetic field
As Gavin told you, one does not add a magnetic field but a magnetic energy to the up and down parts of the potential. I just wanted to know whether you thought about the added energy in comparison to the magnetic energy of your system. For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I guess the energy added by a field of 8 T will not change the result of a calculation. Note that the symmetry reduction by the magnetic field is not accounted for when you do not use an SO calculation. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Donnerstag, 10. September 2015 09:34 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] EFG dependence on magnetic field Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see how B effects on EFG. By the way Without B_ext TOTAL ENERGY IN Ry = -89574.89353469 with B_ext TOTAL ENERGY IN Ry = -89574.89351208 On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard mailto:fec...@uni-mainz.de>> wrote: Did you check how much the energy is changed if you apply an external field of 8 T the Bohr magneton is approximately 58 x 10^-6 eV / T Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at> [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [sajja...@gmail.com<mailto:sajja...@gmail.com>] Gesendet: Montag, 7. September 2015 09:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] EFG dependence on magnetic field Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 8. Bext 1. 0.62487 0. direction == == case.indm = -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index == On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo mailto:gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>>> wrote: Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in case.inorb. The program searches for file case.vorbup, if it finds it, Bext energy is add to Vxc in atomic spheres and in interstitial region [ http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 LAPW0 package" on page 6)]. Secondly could you please clarify to me about "adjusting the "direction of Bext in terms of lattice vectors" line in case.inorb. ". Any example please or guidance that how to make it. For example, y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ https://en.wikipedia.org/wiki/Trigonometry ] Consider a cubic lattice with the "direction of Bext in terms of lattice vectors" set to: 1 0.62487 0 Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with octave: username@computername:~/wiendata/case$ octave octave:1> a=[1 0 0] a = 1 0 0 octave:2> b=[1 0.62487 0] b = 1.0 0.62487 0.0 octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b))) angle_rad = 0.55851 octave:4> angle_deg=angle_rad*180/pi angle_deg = 32.000 This gives an angle of 32 degrees with respect to the (100) ax
Re: [Wien] EFG dependence on magnetic field
Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B). With meu = 58 x 10^-6 eV / T and B = 8T, Magnetic Energy added to my system = 0.000232 eV And What I found from ground state energies of my system before B application (-89574.89353469 Ry) and after B application (-89574.89351208 Ry). Their difference E_before - E_after gives −0.000307496 eV. It means supposed energy to be added to my system was 0.000232 eV but computational value is −0.000307496 eV. I am sorry it seems I am total wrong in replying your answer. Please correct me. Many thanks On Thu, Sep 10, 2015 at 2:33 PM, Fecher, Gerhard wrote: > As Gavin told you, one does not add a magnetic field but a magnetic energy > to the up and down parts of the potential. > I just wanted to know whether you thought about the added energy in > comparison to the magnetic energy of your system. > For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I > guess the energy added by a field of 8 T will not change the result of a > calculation. > > Note that the symmetry reduction by the magnetic field is not accounted > for when you do not use an SO calculation. > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Donnerstag, 10. September 2015 09:34 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Fecher > Sorry I can not understand about which energy your are asking about. My > intention was to see how B effects on EFG. > > By the way > > Without B_ext > TOTAL ENERGY IN Ry = -89574.89353469 > > with B_ext > TOTAL ENERGY IN Ry = -89574.89351208 > > On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <mailto:fec...@uni-mainz.de>> wrote: > Did you check how much the energy is changed if you apply an external > field of 8 T > the Bohr magneton is approximately 58 x 10^-6 eV / T > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at> [ > wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com<mailto:sajja...@gmail.com>] > Gesendet: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? > > > == case.inorb = > 3 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 8. Bext 1. 0.62487 0. direction > == == case.indm > = -9. Emin cutoff energy 2 number of atoms for which > density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 > > 2 1 2 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index == > > On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu gs...@crimson.ua.edu>>> wrote: > > Many thanks for your guidance. Actually my system has magnetic (2) and > non-magnetic (3) species. As B_ext. means we are apply magnetic field on > the whole system then why do we need to select natorb = 2 ? > > Bext is applied to the iatoms (i.e., in atomic spheres) that you specify > in case.inorb. The program searches for file case.vorbup, if