Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)
Thank Gerhard and Martin for checking and trying this question with me. I am using wien2k 14.2 and case.indmc. Beside the issues pointed out by Gerhard and Martin, another thing I noticed is that symmetso has reading error of case.inorb only if the structure has more than one site. It might be the reason why the error does not appear in Pt. 2015-11-10 5:10 GMT-06:00 Fecher, Gerhard <fec...@uni-mainz.de>: > indeed, the same with me > as I just noted: the problem is that w2web creates .indm and likes to create > a new one if its missing, even if you have a correct .indmc. > > > 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 pieper > [pie...@ifp.tuwien.ac.at] > Gesendet: Dienstag, 10. November 2015 11:47 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic > field (ORB package) > > Being a stupid and lazy person I always use the w2web interface, and the > *_so versions stay hidden with that. > > I would assume that they are temporary versions, probably built by the > script to be renamed at the end to case.indm(c) and case.inorb. > > I would like to point out again what Gerhard said: this is a magnetic > case so you have to use complex versions, especially case.indmc! > > Good luck > > Martin > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > Am 09.11.2015 21:59, schrieb Jing-Han Chen: >> Thanks for the comments from Martin, Gerhard and Peter. >> I assumes all inputs accurate since ORB and SOC can be run >> individually. >> >> It works successfully if I change case.inorb to some other name before >> x symmetso and create it manually. >> >> I have one further question. >> The script symmetso generates case.inorb_so and case.indm_so. >> Should they be the same as case.inorb case.indm respectively for SOC >> with external magnetic field, or should they be kept as empty after >> symmetso? >> >> >> >> >> 2015-11-09 3:40 GMT-06:00 pieper <pie...@ifp.tuwien.ac.at>: >>> >>> The same with me: I would have to dig through old archives to find out >>> what >>> I actually did, but I am fairly sure that I used SO + external field a >>> few >>> years ago (probably Wien2k 10 or 12) - and don't recall any >>> incompatibilities between SO and external field at the time. >>> >>> Keep fingers crossed that it checks out with an input file error >>> >>> Martin >>> >>> >>> --- >>> Dr. Martin Pieper >>> Karl-Franzens University >>> Institute of Physics >>> Universitätsplatz 5 >>> A-8010 Graz >>> Austria >>> Tel.: +43-(0)316-380-8564 >>> >>> >>> >>> Am 09.11.2015 08:51, schrieb Fecher, Gerhard: >>>> >>>> I tried it once for Pt and it worked >>>> most probably there is an error in one of the input files inorb, >>>> indm, >>>> inso, or wherever else >>>> (maybe "c" versions of the input files are needed, or the >>>> m-directions >>>> are not consistent). >>>> >>>> I don't remember any conflict between initso and inorb. >>>> >>>> >>>> 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.
Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)
Thanks for the comments from Martin, Gerhard and Peter. I assumes all inputs accurate since ORB and SOC can be run individually. It works successfully if I change case.inorb to some other name before x symmetso and create it manually. I have one further question. The script symmetso generates case.inorb_so and case.indm_so. Should they be the same as case.inorb case.indm respectively for SOC with external magnetic field, or should they be kept as empty after symmetso? 2015-11-09 3:40 GMT-06:00 pieper <pie...@ifp.tuwien.ac.at>: > > The same with me: I would have to dig through old archives to find out what > I actually did, but I am fairly sure that I used SO + external field a few > years ago (probably Wien2k 10 or 12) - and don't recall any > incompatibilities between SO and external field at the time. > > Keep fingers crossed that it checks out with an input file error > > Martin > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 09.11.2015 08:51, schrieb Fecher, Gerhard: >> >> I tried it once for Pt and it worked >> most probably there is an error in one of the input files inorb, indm, >> inso, or wherever else >> (maybe "c" versions of the input files are needed, or the m-directions >> are not consistent). >> >> I don't remember any conflict between initso and inorb. >> >> >> 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 Peter Blaha >> [pbl...@theochem.tuwien.ac.at] >> Gesendet: Montag, 9. November 2015 07:17 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien] Calculate spin orbit coupling with external >> magnetic field (ORB package) >> >> Probably nobody has ever tried it with a magnetic field in case.inorb. >> >> Move cse.inorb to some other name before x symmetso and create it >> manually (Just check, if the number of non-equivalent atoms has changed >> or not). >> >> Am 08.11.2015 um 20:38 schrieb Jing-Han Chen: >>> >>> Dear All >>> >>> I am trying to calculate the effect of spin-orbit coupling while the >>> external magnetic field is specified by ORB package. However, it >>> continues to give an error of reading the case.inorb during "x >>> symmetso", one of initso_lapw step. I wonder whether SOC is actually >>> not compatible with the nmod=3 ORB. Did anyone have the experience >>> about this? >>> >> >> -- >> -- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> -- >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> ___________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ > Wien 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 -- Jing-Han Chen <jhc...@tamu.edu> Postdoctoral Associate Department of Physics and Astronomy Texas A University, College Station, Texas, USA http://people.physics.tamu.edu/jhchen/ ___ 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] Calculate spin orbit coupling with external magnetic field (ORB package)
Dear All I am trying to calculate the effect of spin-orbit coupling while the external magnetic field is specified by ORB package. However, it continues to give an error of reading the case.inorb during "x symmetso", one of initso_lapw step. I wonder whether SOC is actually not compatible with the nmod=3 ORB. Did anyone have the experience about this? -- Jing-Han Chen <jhc...@tamu.edu> Postdoctoral Associate Department of Physics and Astronomy Texas A University, College Station, Texas, USA http://people.physics.tamu.edu/jhchen/ ___ 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] GaP NMR chemical shift question
Dear WIEN2k users We tried to use NMR package to verify GaP chemical shift. It has been known to be a semiconductor and is fcc with one Ga at (0,0,0)and one P at (1/4,1/4,1/4). We tried to use default and metal option to obtain Sigma-ISO and it gave us a surprising difference as the following(11 k points) == default option == :NMRTOT001 ATOM: Ga 1 NMR(total/ppm) Sigma-ISO = 1353.09 Sigma_xx = 1353.09 Sigma_yy = 1353.09 Sigma_zz = 1353.09 :NMRASY001 ATOM: Ga 1 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 :NMRTOT002 ATOM:P 2 NMR(total/ppm) Sigma-ISO =377.85 Sigma_xx =377.85 Sigma_yy =377.85 Sigma_zz =377.85 :NMRASY002 ATOM:P 2 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 == metal option == :NMRTOT001 ATOM: Ga 1 NMR(total/ppm) Sigma-ISO = 2704.12 Sigma_xx = 2704.12 Sigma_yy = 2704.12 Sigma_zz = 2704.12 :NMRASY001 ATOM: Ga 1 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 :NMRTOT002 ATOM:P 2 NMR(total/ppm) Sigma-ISO = 1082.72 Sigma_xx = 1082.72 Sigma_yy = 1082.72 Sigma_zz = 1082.72 :NMRASY002 ATOM:P 2 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 The difference is more than 1000ppm for Ga atom. We do this test since we want to understand how metal option works and the proper usage/parameters. Any suggestion and comment are appreciated. -- Jing-Han Chen Graduate Student Department of Physics Texas AM University 4242 TAMU College Station TX 77843-4242 jhc...@tamu.edu jhc...@tamu.edu / http://people.physics.tamu.edu/jhchen/ ___ 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] Graphite NMR chemical shifts
Hi, I have a further question on the metal option and temperature broadening in case.in2. As I follow from the discussion, we have to specify TEMP in case.in2 and kbT option for metallic system. I think I have a little confusion about this two settings. Is the physical meaning and unit (in Ry) of kbT option the same as TEMP in case.in2? Why can I not specify only one of this if so? 2014-03-19 19:47 GMT-05:00 Robert Laskowski rol...@ihpc.a-star.edu.sg: Hi, No it does not include Knight shift. Those you can calculate via SCF with external magnetic field. regards Robert On 19 March 2014 PM 12:01:00 Joseph H. Ross Jr. wrote: I have a followup question on the -metal option in the NMR calculation. My guess is that this option brings up some code to find the fermi surface and better identify which states are filled or empty, prior to the chemical shift calculation. Is that right, or does this option also add in a contribution of the paramagnetic (Knight shift) contribution? Thanks for the help. -Joe Ross On Mar 10, 2014, at 9:07 AM, Robert Laskowski wrote: Hi, if you have metalic case use x_nmr -metal, and TEMP fermi method in in2 (for TETRA Fermi level is incorrect in weight files), You may play with -kbT obtion for x_nmr (temperature smearing). This may help, however, metals are difficult to converge. regards Robert On 10 March 2014 PM 6:21:34 Jose Barquera wrote: Dear Wien2k users, I have calculated NMR chemical shifts for several crystals and I have not had any problem but in the case of graphite something is going wrong. The chemical shift it is not converging with the number of k points. The value of the chemical shift goes up and down and in some cases it just explode. For example: with 33 x 33 x 10 k points the values is 4896 ppm while with 26 x 26 x 8 k points the value is 44 ppm what it is closer to the expected value. I had used 12 (72 x 72 x 22) k points and it still not converge. I had notice that depending in the number of k points some times it converge to a insulator configuration and sometimes to a metallic one. When it converge to an insulator configuration the chemical shift is closer to the experimental value. I am using PBE functional but I have also try PBEsol and TPSS without success. Any idea in what could be the problem? Thanks kind regards Jose ___ 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 - Joseph H. Ross Jr. Professor Department of Physics and Astronomy Texas AM University 4242 TAMU College Station TX 77843-4242 979 845 3842 / 448 MPHY jhr...@tamu.edu / http://faculty.physics.tamu.edu/ross - ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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 -- Jing-Han Chen Graduate Student Department of Physics Texas AM University 4242 TAMU College Station TX 77843-4242 jhc...@tamu.edu jhc...@tamu.edu / http://people.physics.tamu.edu/jhchen/ ___ 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] hyperfine field question in ORB package for the aluminum
Dear Prof. Blaha It works very well after TEMP broadening is turned on. Thanks for your suggestion. 2013/10/15 Peter Blaha pbl...@theochem.tuwien.ac.at Hi, I guess I never suggested B=1 T, but anyway, what you should check is if the calculated HFF vary linear with the applied field. I could imagine that with such calculations where you should have some artificial degeneracy of the 4 Al atoms, the TETRA method makes some small problem. In any case, it looks already fairly similar. Have you ever tried TEMP (with a small broadening ??, so that you do not destroy the magnetic shift). In addition, I suggest to increase the IFFT factor in case.in0 to 4 or 6, so that aliasing problems are reduced. Otherwise I would need to check this out myself. On 10/15/2013 06:25 PM, Jing-Han Chen wrote: Dear Prof. Blaha and other wien2k users: (I posted a similar message yesterday, apologies in case this appears as a repeat; the first message has not appeared on the list, perhaps reflected due to included images.) Regarding tests of the hyperfine fields in aluminum metal, we had thought about the issue of insufficient k-points, however we thought we had a handle on this issue. In a 9 T field, a rough calculation shows that the thin spin-polarized shell at Ef represents about 1/3000 of the BZ volume for fcc-Al. We ran a script gradually increasing the number of k-points, with a result (shown in http://people.physics.tamu.**edu/jhchen/points.pnghttp://people.physics.tamu.edu/jhchen/points.png) that the HFF settles down within about 20% of the expected value for 10,000 k-points in B=9T, with fluctuations dying down to the order of 10% and less in the range 30,000 - 80,000 k-points. We also ran a test for linearity in B at a setting of 10,000 k-points, and the results appeared to be quite linear up to 100 T (shown in http://people.physics.tamu.**edu/jhchen/field.pnghttp://people.physics.tamu.edu/jhchen/field.png ). We ran the test treating fcc-Al as simple cubic with 4 sites in order to be sure we understood how the field is applied in ORB, and expected if anything better convergence since the expanded cell gives a greater k-point density. However the results seem strange: with several k-point settings we found that in general, the HFF approached the expected value for fcc-Al after a relatively small number of iterations, yet without quite converging, and finally the HFF values diverged, with one or more going large and negative. We had not tried as many variations as for fcc since the results are much slower to obtain converged HFF. Following the suggestion of Prof. Blaha after our last posting we tried increasing to very large field and k-point values, and did finally get convergence (more than 10 last iterations of HFF is the same) for a setting of 10 k-points and 1 T, yielding 4 reasonably close positive values as in the following: -- :HFF001: 143.345 0.000 0.572 143.917 (KGAUSS) :HFF002: 143.344 0.000 0.572 143.916 (KGAUSS) :HFF003: 144.427 0.000 0.583 145.010 (KGAUSS) :HFF004: 143.344 0.000 0.572 143.916 (KGAUSS) -- However we are concerned that the HFF values are still not identical, whereas at 10,000 T the spin-polarized shell at Ef represents a significant fraction of the BZ, and the spin energy is quite large. We expected this to be more than enough k-points for random sampling of the shell at Ef. For this reason, and in particular in light of the strange behavior in which the HFF values almost converge before diverging to widely separated values, is it possible that there might be some other issue that we are overlooking? Any suggestions would be appreciated. 2013/10/7 Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.at pbl...@theochem.tuwien.ac.at The hyperfine field for a metal is coming mainly from the contact term due to the induced spin-polarization by the magnetic field. You should notice, that a field of 9 T is (for theoretical calculations) an extremely small field, causing a very small spin-splitting of the states near EF, which causes the HFF. I suppose all you see is numerical noise. Since only the states at EF are of interest (the field can only reoccupy states within a few mRy (or less) around EF), you need to converge your calculation with respect to: a) the k-mesh (test MUCH larger meshes (1, 5 10 k or more) b) the magnetic field (increase it and test fields up to 1000 T), You are not interested in the absolute number, but in ppm, i.e. the relative induced field. c) The angular momentum component of the hFF introduced by case.vorbup/dn is NOT correct. I would even suggest that you put l=0 to minimize the effect (or use-orbc with case.vorbup/dn
Re: [Wien] hyperfine field question in ORB package for the aluminum
Dear Prof. Blaha and other wien2k users: (I posted a similar message yesterday, apologies in case this appears as a repeat; the first message has not appeared on the list, perhaps reflected due to included images.) Regarding tests of the hyperfine fields in aluminum metal, we had thought about the issue of insufficient k-points, however we thought we had a handle on this issue. In a 9 T field, a rough calculation shows that the thin spin-polarized shell at Ef represents about 1/3000 of the BZ volume for fcc-Al. We ran a script gradually increasing the number of k-points, with a result (shown in http://people.physics.tamu.edu/jhchen/points.png) that the HFF settles down within about 20% of the expected value for 10,000 k-points in B=9T, with fluctuations dying down to the order of 10% and less in the range 30,000 - 80,000 k-points. We also ran a test for linearity in B at a setting of 10,000 k-points, and the results appeared to be quite linear up to 100 T (shown in http://people.physics.tamu.edu/jhchen/field.png ). We ran the test treating fcc-Al as simple cubic with 4 sites in order to be sure we understood how the field is applied in ORB, and expected if anything better convergence since the expanded cell gives a greater k-point density. However the results seem strange: with several k-point settings we found that in general, the HFF approached the expected value for fcc-Al after a relatively small number of iterations, yet without quite converging, and finally the HFF values diverged, with one or more going large and negative. We had not tried as many variations as for fcc since the results are much slower to obtain converged HFF. Following the suggestion of Prof. Blaha after our last posting we tried increasing to very large field and k-point values, and did finally get convergence (more than 10 last iterations of HFF is the same) for a setting of 10 k-points and 1 T, yielding 4 reasonably close positive values as in the following: -- :HFF001: 143.345 0.000 0.572 143.917 (KGAUSS) :HFF002: 143.344 0.000 0.572 143.916 (KGAUSS) :HFF003: 144.427 0.000 0.583 145.010 (KGAUSS) :HFF004: 143.344 0.000 0.572 143.916 (KGAUSS) -- However we are concerned that the HFF values are still not identical, whereas at 10,000 T the spin-polarized shell at Ef represents a significant fraction of the BZ, and the spin energy is quite large. We expected this to be more than enough k-points for random sampling of the shell at Ef. For this reason, and in particular in light of the strange behavior in which the HFF values almost converge before diverging to widely separated values, is it possible that there might be some other issue that we are overlooking? Any suggestions would be appreciated. 2013/10/7 Peter Blaha pbl...@theochem.tuwien.ac.at The hyperfine field for a metal is coming mainly from the contact term due to the induced spin-polarization by the magnetic field. You should notice, that a field of 9 T is (for theoretical calculations) an extremely small field, causing a very small spin-splitting of the states near EF, which causes the HFF. I suppose all you see is numerical noise. Since only the states at EF are of interest (the field can only reoccupy states within a few mRy (or less) around EF), you need to converge your calculation with respect to: a) the k-mesh (test MUCH larger meshes (1, 5 10 k or more) b) the magnetic field (increase it and test fields up to 1000 T), You are not interested in the absolute number, but in ppm, i.e. the relative induced field. c) The angular momentum component of the hFF introduced by case.vorbup/dn is NOT correct. I would even suggest that you put l=0 to minimize the effect (or use-orbc with case.vorbup/dn , where all elements are set to zero.) d) In principle the orbital contribution should be obtainable from the NMR-module of wien2k_13. However, also there we observed for metals that it is very hard to converge with respect to k-mesh and the final results (sum of spin and orbital contribution) does not seem right, while spin-only has the correct magnitude (within 10% of the experiment). This is an unresolved issue for us so far. Am 07.10.2013 04:01, schrieb Jing-Han Chen: Dear WIEN2k users and authors We are currently working on the hyperfine field calculation by using ORB package. In fcc aluminum case, we got 0.154 (KGAUSS) when the following case.inorb and case.indm are used case.inorb 3 1 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0 iatom nlorb, lorb 9.Bext in T 0. 0. 1.direction of Bext in terms of lattice vectors case.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L's
[Wien] hyperfine field question in ORB package for the aluminum
Dear WIEN2k users and authors We are currently working on the hyperfine field calculation by using ORB package. In fcc aluminum case, we got 0.154 (KGAUSS) when the following case.inorb and case.indm are used case.inorb 3 1 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0 iatom nlorb, lorb 9.Bext in T 0. 0. 1.direction of Bext in terms of lattice vectors case.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index In order to confirm how the magnetic field is applied for the multiple sites crystal, we made aluminum as a simple cubic with 4 inequivalent sites and we believe it should be physically identical to fcc. The following case.inorb and case.indm are used. case.inorb 3 4 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0 iatom nlorb, lorb 2 1 0 iatom nlorb, lorb 3 1 0 iatom nlorb, lorb 4 1 0 iatom nlorb, lorb 9.Bext in T 0. 0. 1.direction of Bext in terms of lattice vectors case.indm -9. Emin cutoff energy 4 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L's, L1 2 1 0 index of 1st atom, number of L's, L1 3 1 0 index of 1st atom, number of L's, L1 4 1 0 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Both fcc and simple cubic are run by the same way (-orb -cc 0.1). A complete different HFFs are obtained as the following :HFF001:0.059 0.000 0.001 0.060 (KGAUSS) :HFF002: -1.193 0.000 -0.010 -1.204 (KGAUSS) :HFF003:1.681 0.000 0.011 1.692 (KGAUSS) :HFF004:0.046 0.000 0.001 0.047 (KGAUSS) We got four different HFFs which we thought they are supposed to be the same. Also all of them are very far from the fcc result (0.154 KGAUSS). Does anyone know why it happens? Any suggestion and comment are appreciated. -- Jing-Han Chen Graduate Student Department of Physics Texas AM University 4242 TAMU College Station TX 77843-4242 jhc...@tamu.edu jhc...@tamu.edu / http://people.physics.tamu.edu/jhchen/ ___ 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] hyperfine field calcaultion in the external magnetic field by ORB package
Dear Prof. Blaha, We appreciate the clarification on this. We thought by specifying only the s orbital that we could limit things to the s-contact term but of course it makes sense that at least the diamagnetic part is also included. Apparently we must extract the spin polarization ourselves. However, as followup, we still don't clearly understand the limitations of magnetic field application in the ORB package. For a solid with multiple sites, if we specify only the atom of interest in the input file will the situation correspond to a uniform field applied to all sites, or must we list all sites in the input file? Note that as a test case we tried starting with our simple Al-metal calculation, but we built the structure as if simple cubic with 4 sites, and applied the field only to one site. This calculation will not converge for us, from which we suppose that all sites need to be listed, is that the case? 2013/8/19 Peter Blaha pbl...@theochem.tuwien.ac.at This option can be used for metals only. The magnetic field has an influence on the spin (this is taken properly in the whole unit cell and usually is the dominant effect) and the orbital motion (this is calculate only approximative inside the sphere and for good metals is a small contribution). On 08/19/2013 05:23 AM, Jing-Han Chen wrote: Dear WIEN2k users and authors We are currently interested in hyperfine fields in an external magnetic field, and have a question about interpretation of the ORB package. We followed the Users Guide instructions in section 7.2 and section 4.5.6 (WIEN2k 13.1). For the case of s-hyperfine fields, we started with a simple test case of Al metal. As input, for interaction with Bext (nmod=3) and for lorb=0 we used the following ---top of file: case.inorb**--- 3 1 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0iatom nlorb, lorb 9.Bext in T 0. 0. 1.direction of Bext in terms of lattice vectors ---end of file: case.inorb**--- What was not clear to us was the statement in the first two lines manual page 101, orb calculates the orbital dependent potentials, i.e. potentials which are nonzero in the atomic spheres only and depend on the orbital state numbers l, m. Can anyone clarify whether the spheres only applies also to the applied magnetic field, or does the field apply also to the interstitial region? In order to confirm our understanding, we tried two different RMT values as a comparison for fcc aluminum. The hyperfine field for 0% reduction (RMT=2.5) is 0.125 and that for 30% reduction (RMT=1.88) is 0.126. The calculation are initialized and calculated by the following command init_lapw -b -numk 5000 -red 0 -sp (and init_lapw -b -numk 5000 -red 30 -sp, respectively) runsp_lapw -p -orb -cc 0.001 Interpreting these as s-contact hyperfine fields, the values seem entirely reasonable a compared to reported NMR shifts. Given the very large change in the volume of the spheres between calculations, we would have expected a much bigger difference if the applied field were confined only to the spheres, and our guess is that for this case, the field is applied uniformly to the interstitial region as well. Any suggestion and comment are appreciated. -- Jing-Han Chen Graduate Student Department of Physics Texas AM University 4242 TAMU College Station TX 77843-4242 jhc...@tamu.edu mailto:jhc...@tamu.edu jhc...@tamu.edu mailto:jhc...@tamu.edu / http://people.physics.tamu.**edu/jhchen/http://people.physics.tamu.edu/jhchen/ __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien
[Wien] hyperfine field calcaultion in the external magnetic field by ORB package
Dear WIEN2k users and authors We are currently interested in hyperfine fields in an external magnetic field, and have a question about interpretation of the ORB package. We followed the Users Guide instructions in section 7.2 and section 4.5.6 (WIEN2k 13.1). For the case of s-hyperfine fields, we started with a simple test case of Al metal. As input, for interaction with Bext (nmod=3) and for lorb=0 we used the following ---top of file: case.inorb--- 3 1 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0iatom nlorb, lorb 9.Bext in T 0. 0. 1.direction of Bext in terms of lattice vectors ---end of file: case.inorb--- What was not clear to us was the statement in the first two lines manual page 101, orb calculates the orbital dependent potentials, i.e. potentials which are nonzero in the atomic spheres only and depend on the orbital state numbers l, m. Can anyone clarify whether the spheres only applies also to the applied magnetic field, or does the field apply also to the interstitial region? In order to confirm our understanding, we tried two different RMT values as a comparison for fcc aluminum. The hyperfine field for 0% reduction (RMT=2.5) is 0.125 and that for 30% reduction (RMT=1.88) is 0.126. The calculation are initialized and calculated by the following command init_lapw -b -numk 5000 -red 0 -sp (and init_lapw -b -numk 5000 -red 30 -sp, respectively) runsp_lapw -p -orb -cc 0.001 Interpreting these as s-contact hyperfine fields, the values seem entirely reasonable a compared to reported NMR shifts. Given the very large change in the volume of the spheres between calculations, we would have expected a much bigger difference if the applied field were confined only to the spheres, and our guess is that for this case, the field is applied uniformly to the interstitial region as well. Any suggestion and comment are appreciated. -- Jing-Han Chen Graduate Student Department of Physics Texas AM University 4242 TAMU College Station TX 77843-4242 jhc...@tamu.edu jhc...@tamu.edu / http://people.physics.tamu.edu/jhchen/ ___ 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] question about wien2k v 10.1 R0 too big warning message
Dear Sir/Ma'am I installed the WIEN2k v 10.1 without any error. After installing, I tried to init_lapw the struct file in the folder example_struct_files/coo.struct. I got following the WARNING, even though the R0 value corresponds to the one also suggested by w2web. lstart(13:45:12) SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) 13 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -6 WARNING: R0 for atom -1 Z= 27.00 too big WARNING: R0 for atom -2 Z= 27.00 too big WARNING: R0 for atom -3 Z= 8.00 too big LSTART ENDS 0.240u 0.050s 0:04.44 6.5%0+0k 0+776io 0pf+0w WARNING: R0 for atom -1 Z= 27.00 too big WARNING: R0 for atom -2 Z= 27.00 too big WARNING: R0 for atom -3 Z= 8.00 too big check coo.outputst how much core charge leaks out if you continue, file .lcore will be created and the scf-cycle will be run with core-density superposition alternatively you can rerun lstart with a smaller ECORE --- As stated above, I tried to create this struct file by using w2web and the R0 value is the same as the one automatically generated in that case. However, I get the same WARNING message. After changing to smaller R0, I can init_lapw the input file without any WARNING. I never get this message/WARNING by WIEN2k v 8.2 while I use the same input file, since we still have v8.2 installed on one of our other machines. Although the calculation appears to proceed normally in v 10.1, we are surprised at this warning and are concerned that it may indicate something wrong in our setup. Is it because I did something wrong during compiling? Can I continue to use R0 given by w2web even if I get this WARNING, or does anyone know how to fix this problem? Thanks in advance -- Jing-Han Chen Graduate Student Department of Physics Texas AM University 4242 TAMU College Station TX 77843-4242 jhchen at tamu.edu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110311/97083d5a/attachment.htm
