Re: [Wien] Incomplete DOS
did you check that the file case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup are ok ? can you use them to plot the DOS ? 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 delamora [delam...@unam.mx] Gesendet: Dienstag, 15. September 2015 06:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Incomplete DOS I want to add that the DOS plotting for the Pd case is quite strange; The system is magnetic, if I plot spin up, then the y coordinates are [0:1], the same happens if I plot both up and dn spin in the same plot, but when I put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative plot does not appear. This problem I have seen in other systems. (I have Fedora and the latest WIEN2k) Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.aten nombre de delamora Enviado: lunes, 14 de septiembre de 2015 10:01 p. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Incomplete DOS Dear WIEN2k Users, This seems to be an old problem, see the Mail Archive 2013-02-22 "Incomplete DOS", but I do not know how to solve. I am doing Pd; FCC a=b=c=3.89A But when I plot DOS it does not reach Ef. Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion I put in Pd.in1; *** 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 15.080 emin / de (emax=Ef+de) / nband *** I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 80 and in Pd.int *** Pd #Title -0.50 0.002 15.500 0.003 #Emin, DE, Emax, Gauss-Broad 8 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) ** "Emax" was increased to 15.5 In spite of these changes the DOS does not reach Ef. On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem in the DOS. Thanks Pablo ___ 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
Re: [Wien] volume optimistion in doping
Yes, and no. You should think about what you really have. Do you have a compound where the lattice parameter is set by 10^N atoms of bulk not the dopant. In this case it is incorrect to change the lattice parameter, but you need a large enough supercell to adequately model the local relaxations (strain fields). Alternatively, do you have a true alloy where the overall dopant concentration is high enough that the lattice parameter changes? In that case you do have to optimize the volume of the alloy. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Sep 15, 2015 02:57, "Khoirom Kabita"wrote: > Dear Sir, > > I generally perform volume optimization during calculation of > materials. Does the same apply for doped materials also. > > yours faithfully, > kabita > ___ > 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] Incomplete DOS
Thank you, this solved both problems, the plot is complete and the y axis are now correct. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.aten nombre de Peter Blaha Enviado: martes, 15 de septiembre de 2015 08:43 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Incomplete DOS You never told us that you do SO !! There is another Emax in case.inso, which you need to increase. On 09/15/2015 03:39 PM, delamora wrote: > Gerhard, > Thanks > Checking further I tried Fe, I had no problem, it was OK, but when I tried > with SO then the plot ended shortly after Ef > With this information I tried Pd without SO and the plot came OK, I repeated > the calculation with SO and again the plot stopped below Ef, only the up spin > plot was shown, and the axis were [-1:1] > So it seems that the problem is with SO > The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) > stop before Ef; > tail -3 Pd.dos2evup >-1.279210.00552685 >-1.252000.00518302 >-1.224780.00383628 > > Saludos > > Pablo > > De: wien-boun...@zeus.theochem.tuwien.ac.at > en nombre de Fecher, Gerhard > > Enviado: martes, 15 de septiembre de 2015 02:17 a. m. > Para: A Mailing list for WIEN2k users > Asunto: Re: [Wien] Incomplete DOS > > did you check that the file > case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup > are ok ? can you use them to plot the DOS ? > > 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 delamora > [delam...@unam.mx] > Gesendet: Dienstag, 15. September 2015 06:16 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Incomplete DOS > > I want to add that the DOS plotting for the Pd case is quite strange; > The system is magnetic, if I plot spin up, then the y coordinates are [0:1], > the same happens if I plot both up and dn spin in the same plot, but when I > put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but the > negative plot does not appear. > This problem I have seen in other systems. > (I have Fedora and the latest WIEN2k) > > Saludos > > Pablo > > De: wien-boun...@zeus.theochem.tuwien.ac.at > en nombre de delamora > > Enviado: lunes, 14 de septiembre de 2015 10:01 p. m. > Para: A Mailing list for WIEN2k users > Asunto: [Wien] Incomplete DOS > > Dear WIEN2k Users, > This seems to be an old problem, see the Mail Archive 2013-02-22 > "Incomplete DOS", but I do not know how to solve. > > I am doing Pd; > FCC a=b=c=3.89A > But when I plot DOS it does not reach Ef. > Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion > I put in >Pd.in1; > *** > 00.30 0.000 CONT 1 > K-VECTORS FROM UNIT:4 -9.0 15.080 emin / de (emax=Ef+de) / nband > *** > I increased the "de" to 15 and in a second run I increased "nbands" from 37 > to 80 > and in >Pd.int > *** > Pd #Title > -0.50 0.002 15.500 0.003 #Emin, DE, Emax, Gauss-Broad >8 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) > ** > "Emax" was increased to 15.5 > > In spite of these changes the DOS does not reach Ef. > On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem > in the DOS. > >Thanks > > Pablo > ___ > 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
[Wien] Optic
Dear Developers and Users, I need some guidance. I understand that in gga/lda the Kohn-Sham eigenstates are regarded as excited only when the scissors operator is non zero, is this correct? If yes then how valid is optical calculation when the scissors operator is set to zero? If no then what bring about the optical excitations that allow determination of some optical properties? Thanks in advance With Kind regards Lawal Mohammed ___ 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] need your help please
Resp. all I am confused a bit that the Properties like, Electronic structure, optical and thermoelectric properties are microscopic or macroscopic properties. Regards SIkander ___ 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] Diference in EFG values
Dear Prof. Stefaan and Blaha Thank you for your reply. Actually I have to reduce separation energy to -8.5 Ry because core leakage issue was appearing with Ge. If I focus on Co, the useful information is: *Magnetic moment * VASPWIEN2K Co1 2.530:MMI001: = 2.35929 Co2 -2.530 :MMI002: = -2.35900 *Core states * VASP WIEN2K VRHFIN = Co: d8 s1 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -557.761897 -557.761629 1.00 1.00 1.T 2S -66.048914 -65.9348801.00 1.00 1.T 2P* -57.314278-57.2287991.00 1.00 1.T 2P -56.225866 -56.1379022.00 2.00 1.T 3S -7.605100 -7.363843 1.00 1.00 0.9968 F 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F 3P -4.866118 -4.631354 2.00 2.00 0.9909F 3D* -0.699000 -0.490964 2.00 2.00 0.8948F 3D -0.684578 -0.477338 3.00 0.00 0.9053F 4S -0.423921 -0.381223 1.00 1.00 0.1768F If I use -6 Ry as the separation energy then core states are E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -557.761897 -557.761629 1.00 1.00 1.T 2S -66.048914 -65.9348801.00 1.00 1.T 2P* -57.314278-57.2287991.00 1.00 1.T 2P -56.225866 -56.1379022.00 2.00 1.T 3S -7.605100 -7.363843 1.00 1.00 0.9968 T 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F 3P -4.866118 -4.631354 2.00 2.00 0.9909F 3D* -0.699000 -0.490964 2.00 2.00 0.8948F 3D -0.684578 -0.477338 3.00 0.00 0.9053F 4S -0.423921 -0.381223 1.00 1.00 0.1768F According to my understanding, core-state with tag F are valence states. AM I right? If yes then why it is taking 3P states as valence states? The valence electrons for Co are 3d7, 4s2. Kind Regards On Mon, Sep 14, 2015 at 5:16 PM, Peter Blahawrote: > And of course, make sure that the same DFT functionals are used (not > comparing DFT+U and DFT alone. This could explain the differences on Co. > > PS: In addition, I'd make sure that the basic "electronic structure" is > identical (magnetic moments, DOS, bands, ...) > > On 09/14/2015 04:07 PM, Stefaan Cottenier wrote: > >> >> First guess (assuming everything is numerically converged): do you >> consider the same electrons as valence electrons both in vasp and wien2k >> ? It could happen that a 'semicore' state is taken as valence in wien2k >> and core in vasp. As long as the EFG contribution of these states are >> small, wien2k and vasp will show no differences. But if you hit a >> crystal structure where these states have a larger EFG contribution, >> then the differences will show up. >> >> You can find out whether or not this is the case by (1) explicitly >> taking the same core/valence assignment in both codes, or (2) examining >> the contribution to the EFG of all different oribitals (or regions of >> the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9) >> for the procedure to follow in wien2k. >> >> No warranty, just a guess... >> >> Stefaan >> >> >> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad: >> >>> Dear Users >>> >>> I run some test calculations for EFG values for different compounds >>> (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in >>> agreement with that of previous values. Then I computed the EFG values >>> with WIEN2K and are in strong agreement with previous as well as VASP >>> values. >>> >>> >>> But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with >>> that of VASP values (no previous study
Re: [Wien] Diference in EFG values
According to my understanding, core-state with tag F are valence states. AM I right? If yes then why it is taking 3P states as valence states? The valence electrons for Co are 3d7, 4s2. You use the words 'valence electrons' in the traditional 'chemical' way as states outside the noble gas core. In the context of the DFT, the term 'valence electrons' refers to all states that are not forced to behave as in a free atom (i.e. they allow to feel the presence of the surrounding crystal). You cannot avoid to use Co-3p as valence states with wien2k, the numerics would break down if you didn't. Your output shows that wien2k has Co-3s and Co-3p as valence states, whereas vasp considers these as core states (i.e. they will not contribute to the EFG in vasp). Co-3s will never contribute to the EFG (spherical), whereas Co-3p could (albeit not very likely). First consider the suggestion by Peter Blaha: make sure you have identical XC-functionals in both codes, and inspect whether all magnetic moments and the DOS and band structure pictures agree for both codes. If that is all right, then use the procedure to which I refered in my previous post to isolate the EFG contribution of Co-3p. If that is nearly zero, I don't know what is going on. If it would be equal to the vasp-wien2k difference, then you have found the origin of your problem. Stefaan ___ 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] Incomplete DOS
Gerhard, Thanks Checking further I tried Fe, I had no problem, it was OK, but when I tried with SO then the plot ended shortly after Ef With this information I tried Pd without SO and the plot came OK, I repeated the calculation with SO and again the plot stopped below Ef, only the up spin plot was shown, and the axis were [-1:1] So it seems that the problem is with SO The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) stop before Ef; tail -3 Pd.dos2evup -1.279210.00552685 -1.252000.00518302 -1.224780.00383628 Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.aten nombre de Fecher, Gerhard Enviado: martes, 15 de septiembre de 2015 02:17 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Incomplete DOS did you check that the file case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup are ok ? can you use them to plot the DOS ? 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 delamora [delam...@unam.mx] Gesendet: Dienstag, 15. September 2015 06:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Incomplete DOS I want to add that the DOS plotting for the Pd case is quite strange; The system is magnetic, if I plot spin up, then the y coordinates are [0:1], the same happens if I plot both up and dn spin in the same plot, but when I put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative plot does not appear. This problem I have seen in other systems. (I have Fedora and the latest WIEN2k) Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora Enviado: lunes, 14 de septiembre de 2015 10:01 p. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Incomplete DOS Dear WIEN2k Users, This seems to be an old problem, see the Mail Archive 2013-02-22 "Incomplete DOS", but I do not know how to solve. I am doing Pd; FCC a=b=c=3.89A But when I plot DOS it does not reach Ef. Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion I put in Pd.in1; *** 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 15.080 emin / de (emax=Ef+de) / nband *** I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 80 and in Pd.int *** Pd #Title -0.50 0.002 15.500 0.003 #Emin, DE, Emax, Gauss-Broad 8 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) ** "Emax" was increased to 15.5 In spite of these changes the DOS does not reach Ef. On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem in the DOS. Thanks Pablo ___ 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 ___ 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] Incomplete DOS
I meant that the "y" axis were [-1:1] De: delamora Enviado: martes, 15 de septiembre de 2015 08:39 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: Incomplete DOS Gerhard, Thanks Checking further I tried Fe, I had no problem, it was OK, but when I tried with SO then the plot ended shortly after Ef With this information I tried Pd without SO and the plot came OK, I repeated the calculation with SO and again the plot stopped below Ef, only the up spin plot was shown, and the axis were [-1:1] So it seems that the problem is with SO The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) stop before Ef; tail -3 Pd.dos2evup -1.279210.00552685 -1.252000.00518302 -1.224780.00383628 Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.aten nombre de Fecher, Gerhard Enviado: martes, 15 de septiembre de 2015 02:17 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Incomplete DOS did you check that the file case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup are ok ? can you use them to plot the DOS ? 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 delamora [delam...@unam.mx] Gesendet: Dienstag, 15. September 2015 06:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Incomplete DOS I want to add that the DOS plotting for the Pd case is quite strange; The system is magnetic, if I plot spin up, then the y coordinates are [0:1], the same happens if I plot both up and dn spin in the same plot, but when I put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative plot does not appear. This problem I have seen in other systems. (I have Fedora and the latest WIEN2k) Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora Enviado: lunes, 14 de septiembre de 2015 10:01 p. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Incomplete DOS Dear WIEN2k Users, This seems to be an old problem, see the Mail Archive 2013-02-22 "Incomplete DOS", but I do not know how to solve. I am doing Pd; FCC a=b=c=3.89A But when I plot DOS it does not reach Ef. Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion I put in Pd.in1; *** 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 15.080 emin / de (emax=Ef+de) / nband *** I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 80 and in Pd.int *** Pd #Title -0.50 0.002 15.500 0.003 #Emin, DE, Emax, Gauss-Broad 8 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) ** "Emax" was increased to 15.5 In spite of these changes the DOS does not reach Ef. On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem in the DOS. Thanks Pablo ___ 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 ___ 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] Incomplete DOS
You never told us that you do SO !! There is another Emax in case.inso, which you need to increase. On 09/15/2015 03:39 PM, delamora wrote: Gerhard, Thanks Checking further I tried Fe, I had no problem, it was OK, but when I tried with SO then the plot ended shortly after Ef With this information I tried Pd without SO and the plot came OK, I repeated the calculation with SO and again the plot stopped below Ef, only the up spin plot was shown, and the axis were [-1:1] So it seems that the problem is with SO The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) stop before Ef; tail -3 Pd.dos2evup -1.279210.00552685 -1.252000.00518302 -1.224780.00383628 Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.aten nombre de Fecher, Gerhard Enviado: martes, 15 de septiembre de 2015 02:17 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Incomplete DOS did you check that the file case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup are ok ? can you use them to plot the DOS ? 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 delamora [delam...@unam.mx] Gesendet: Dienstag, 15. September 2015 06:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Incomplete DOS I want to add that the DOS plotting for the Pd case is quite strange; The system is magnetic, if I plot spin up, then the y coordinates are [0:1], the same happens if I plot both up and dn spin in the same plot, but when I put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative plot does not appear. This problem I have seen in other systems. (I have Fedora and the latest WIEN2k) Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora Enviado: lunes, 14 de septiembre de 2015 10:01 p. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Incomplete DOS Dear WIEN2k Users, This seems to be an old problem, see the Mail Archive 2013-02-22 "Incomplete DOS", but I do not know how to solve. I am doing Pd; FCC a=b=c=3.89A But when I plot DOS it does not reach Ef. Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion I put in Pd.in1; *** 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 15.080 emin / de (emax=Ef+de) / nband *** I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 80 and in Pd.int *** Pd #Title -0.50 0.002 15.500 0.003 #Emin, DE, Emax, Gauss-Broad 8 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) ** "Emax" was increased to 15.5 In spite of these changes the DOS does not reach Ef. On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem in the DOS. Thanks Pablo ___ 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 ___ 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:
Re: [Wien] Diference in EFG values
Right I forgot to mention about XC potentials. Identical Potentials were used. I already read the document related to computing EFG by WIEN2K. How to isolate the EFG contribution of Co-3p? On Tue, Sep 15, 2015 at 2:55 PM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > According to my understanding, core-state with tag F are valence states. >> AM I right? If yes then why it is taking 3P states as valence states? >> The valence electrons for Co are 3d7, 4s2. >> > > You use the words 'valence electrons' in the traditional 'chemical' way as > states outside the noble gas core. In the context of the DFT, the term > 'valence electrons' refers to all states that are not forced to behave as > in a free atom (i.e. they allow to feel the presence of the surrounding > crystal). > > You cannot avoid to use Co-3p as valence states with wien2k, the numerics > would break down if you didn't. > > Your output shows that wien2k has Co-3s and Co-3p as valence states, > whereas vasp considers these as core states (i.e. they will not contribute > to the EFG in vasp). Co-3s will never contribute to the EFG (spherical), > whereas Co-3p could (albeit not very likely). > > First consider the suggestion by Peter Blaha: make sure you have identical > XC-functionals in both codes, and inspect whether all magnetic moments and > the DOS and band structure pictures agree for both codes. > > If that is all right, then use the procedure to which I refered in my > previous post to isolate the EFG contribution of Co-3p. If that is nearly > zero, I don't know what is going on. If it would be equal to the > vasp-wien2k difference, then you have found the origin of your problem. > > Stefaan > > > ___ > 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