Re: [Wien] 1s core state energy level reversal
No, this is NOT a numerical error, but correct physics. The deep core states (1s,2s) have an opposite spin-polarization to the 3d magnetic moment. This is even true for bcc Fe and is also known from Mössbauer spectroscopy, where the NEGATIVE hyperfine field at the nucleus is usually proportional to the 3d magnetic moment. The better screening of the spin-up electrons (due to more spin-up electrons) shifts these states up in energy with respect to the spin-dn states. This is true only for 1s and 2s, not for 3s, which are in the same spatial region as the 3d and thus behave "like the 3d". On 7/14/19 1:37 PM, 杨柯 wrote: Thanks for your reply. I know what you're saying. The question is that although the deepest 1S with up and down spin energyies are basially the same, the up spin should be the lowest energy becasue of the little exchange energy. Is the flip of the spin energy up and down at the deep level a numerical error? The energy difference is indeed small but still has about 60 meV in my case. Is the numerical error that big? Bests! ke -原始邮件- 发件人: t...@theochem.tuwien.ac.at 发送时间: 2019-07-14 19:28:37 (星期日) 收件人: "A Mailing list for WIEN2k users" 抄送: 主题: Re: [Wien] 1s core state energy level reversal Hi, The more a state is deep, the less it should be affected by spin polarization. 1S the deepest and the up and down spin energies are basically the same. F. Tran On Sunday 2019-07-14 07:21, 杨柯 wrote: Date: Sun, 14 Jul 2019 07:21:02 From: 杨柯 Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] 1s core state energy level reversal Dear Blaha and others, I'm doing a Co3+ 3d5 High Spin Ferromagetic system. The 1s,2s,2p*,2p,3s were treated as Core-state. The case.scf file output the Core-state energy level. The next five rows are up spin level for Co3+. :1S 001: 1S-556.883091083 Ry :2S 001: 2S -65.045792050 Ry :2PP001: 2P*-56.273690462 Ry :2P 001: 2P -55.185728727 Ry :3S 001: 3S -6.592516373 Ry The next five rows are down spin level for Co3+. :1S 001: 1S-556.883529914 Ry :2S 001: 2S -64.913695938 Ry :2PP001: 2P*-56.176069452 Ry :2P 001: 2P -55.085030544 Ry :3S 001: 3S -6.311904186 Ry It is obverous that the up spin energy level have a low energy level comparing with down spin energy level for the Co3+ with up spin. The problem is that the energy level is reversaled when at 1S energy level. Form the output 1S energy level of the down spin has the lower energy more detail see the above data. It looks wired, doesn't it ? Any suggestion are welcome. Thank you very much for your reply. -- Yours sincerely, Ke Yang Email: kyan...@fudan.edu.cn Address: Department of Physics, Fudan University, Handan Road 220, Shanghai 200433, China ___ 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 -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] 1s core state energy level reversal
Dear Blaha, Thank you very much for your detailed reply. Bests! ke > -原始邮件- > 发件人: "Peter Blaha" > 发送时间: 2019-07-15 15:46:15 (星期一) > 收件人: wien@zeus.theochem.tuwien.ac.at > 抄送: > 主题: Re: [Wien] 1s core state energy level reversal > > No, this is NOT a numerical error, but correct physics. > > The deep core states (1s,2s) have an opposite spin-polarization to the > 3d magnetic moment. > This is even true for bcc Fe and is also known from Mössbauer > spectroscopy, where the NEGATIVE hyperfine field at the nucleus is > usually proportional to the 3d magnetic moment. > > The better screening of the spin-up electrons (due to more spin-up > electrons) shifts these states up in energy with respect to the spin-dn > states. This is true only for 1s and 2s, not for 3s, which are in the > same spatial region as the 3d and thus behave "like the 3d". > > > On 7/14/19 1:37 PM, 杨柯 wrote: > > Thanks for your reply. > > I know what you're saying. > > The question is that although the deepest 1S with up and down spin > > energyies are basially the same, > > the up spin should be the lowest energy becasue of the little exchange > > energy. > > > > Is the flip of the spin energy up and down at the deep level a numerical > > error? > > The energy difference is indeed small but still has about 60 meV in my case. > > Is the numerical error that big? > > Bests! > > ke > > > > > > > >> -原始邮件- > >> 发件人: t...@theochem.tuwien.ac.at > >> 发送时间: 2019-07-14 19:28:37 (星期日) > >> 收件人: "A Mailing list for WIEN2k users" > >> 抄送: > >> 主题: Re: [Wien] 1s core state energy level reversal > >> > >> Hi, > >> > >> The more a state is deep, the less it should be affected by > >> spin polarization. 1S the deepest and the up and down spin > >> energies are basically the same. > >> > >> F. Tran > >> > >> On Sunday 2019-07-14 07:21, 杨柯 wrote: > >> > >>> Date: Sun, 14 Jul 2019 07:21:02 > >>> From: 杨柯 > >>> Reply-To: A Mailing list for WIEN2k users > >>> > >>> To: wien@zeus.theochem.tuwien.ac.at > >>> Subject: [Wien] 1s core state energy level reversal > >>> > >>> > >>> Dear Blaha and others, > >>> > >>> I'm doing a Co3+ 3d5 High Spin Ferromagetic system. > >>> > >>> The 1s,2s,2p*,2p,3s were treated as Core-state. > >>> > >>> The case.scf file output the Core-state energy level. > >>> > >>> The next five rows are up spin level for Co3+. > >>> > >>> :1S 001: 1S-556.883091083 Ry > >>> > >>> :2S 001: 2S -65.045792050 Ry > >>> > >>> :2PP001: 2P*-56.273690462 Ry > >>> > >>> :2P 001: 2P -55.185728727 Ry > >>> > >>> :3S 001: 3S -6.592516373 Ry > >>> > >>> The next five rows are down spin level for Co3+. > >>> > >>> :1S 001: 1S-556.883529914 Ry > >>> > >>> :2S 001: 2S -64.913695938 Ry > >>> > >>> :2PP001: 2P*-56.176069452 Ry > >>> > >>> :2P 001: 2P -55.085030544 Ry > >>> > >>> :3S 001: 3S -6.311904186 Ry > >>> > >>> It is obverous that the up spin energy level have a low energy level > >>> comparing with down spin energy level for the Co3+ with up spin. > >>> The problem is that the energy level is reversaled when at 1S energy > >>> level. > >>> Form the output 1S energy level of the down spin has the lower energy > >>> more detail see the above data. > >>> > >>> It looks wired, doesn't it ? > >>> > >>> Any suggestion are welcome. Thank you very much for your reply. > >>> > >>> -- > >>> > >>> Yours sincerely, > >>> > >>> Ke Yang > >>> > >>> Email: kyan...@fudan.edu.cn > >>> > >>> Address: Department of Physics, Fudan University, Handan Road 220, > >>> Shanghai 200433, China > >>> > >>> > >>> > >>> > >>> > >>> > >>> > >>> > >>> > > > > > > > > > > > > ___ > > 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 > > > > -- > >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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -- > ___ > 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.
[Wien] lapwdm error for non-magnetic calculation with SOC
Hi Prof. Blaha and Wien2k users, I am trying to run lapwdm to calculate the surface spin components of Bi2Se3 doped with non-magnetic impurity (x lapwdm -p -c -so). But the job crashes with the error: forrtl: severe (24): end-of-file during read, unit 19, file /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it is trying to read from .vspdn file. If I copy .vsp file to .vspdn and run again, it gives a different error: forrtl: severe (24): end-of-file during read, unit 10, file /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1 Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1 to .vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I am not sure if this is the right way to do it. I am wondering if there is a way to fix it without manually copying files to dn files. Thanks, Fhokrul ___ 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] lapwdm error for non-magnetic calculation with SOC
lapwdm can only be used in a spin-polarized calculation. Therefore your errors. However, it is of course possible to "cheat" and copy the non-spinpolarized files to the spin-polarized ones. Thus I suppose it is ok. On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote: Hi Prof. Blaha and Wien2k users, I am trying to run lapwdm to calculate the surface spin components of Bi2Se3 doped with non-magnetic impurity (x lapwdm -p -c -so). But the job crashes with the error: forrtl: severe (24): end-of-file during read, unit 19, file /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it is trying to read from .vspdn file. If I copy .vsp file to .vspdn and run again, it gives a different error: forrtl: severe (24): end-of-file during read, unit 10, file /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1 Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1 to .vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I am not sure if this is the right way to do it. I am wondering if there is a way to fix it without manually copying files to dn files. Thanks, Fhokrul ___ 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 -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] lapwdm error for non-magnetic calculation with SOC
Thanks, Prof Blaha for the clarification. Fhokrul From: Wien on behalf of Peter Blaha Sent: Monday, July 15, 2019 12:31 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] lapwdm error for non-magnetic calculation with SOC lapwdm can only be used in a spin-polarized calculation. Therefore your errors. However, it is of course possible to "cheat" and copy the non-spinpolarized files to the spin-polarized ones. Thus I suppose it is ok. On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote: > Hi Prof. Blaha and Wien2k users, > > I am trying to run lapwdm to calculate the surface spin components of > Bi2Se3 doped with non-magnetic impurity (x lapwdm -p -c -so). But the > job crashes with the error: > > forrtl: severe (24): end-of-file during read, unit 19, file > /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn > > Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and > BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it > is trying to read from .vspdn file. > > If I copy .vsp file to .vspdn and run again, it gives a different error: > > forrtl: severe (24): end-of-file during read, unit 10, file > /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1 > > Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1 > to .vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I > am not sure if this is the right way to do it. > > I am wondering if there is a way to fix it without manually copying > files to dn files. > > > Thanks, > Fhokrul > > ___ > 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 > -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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
