[Wien] Incomplete DOS
Thank you Gavin, I adjusted the case.int and it worked I am using the WIEN2k 19.1 version 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
Re: [Wien] Incomplete DOS
If you can provide additional information, maybe someone can be of further assistance. For example ... Is this happening with WIEN2k 19.2, as one of the items in the "Nettiquette" list for the mailing list at [1] is "I am running wien version xxx"? [1] http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/ Did you adjust case.int like in the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011716.html Did you rerun lapw1 like in the post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html Have you investigated if NUME needs increased like in the posts: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13006.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011543.html On 11/4/2020 4:55 PM, delamora wrote: Dear WIEN2k community, I am doing Al2O3 and the DOS stops at 7eV, in the gap In Al2O3.in1 I increased emax to 20.5 with no improvement K-VECTORS FROM UNIT:4 -9.0 20.5 74 emin / de (emax=Ef+de) / nband Pablo Struct; Title R LATTICE,NONEQUIV.ATOMS: 2 167_R-3c MODE OF CALC=RELA unit=ang 8.256217 8.256217 22.287439 90.00 90.00120.00 ATOM -1: X=0.3510 Y=0.3510 Z=0.3510 ATOM -2: X=0.9419 Y=0.5580 Z=0.2500 ___ 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] Incomplete DOS
Dear WIEN2k community, I am doing Al2O3 and the DOS stops at 7eV, in the gap In Al2O3.in1 I increased emax to 20.5 with no improvement K-VECTORS FROM UNIT:4 -9.0 20.5 74 emin / de (emax=Ef+de) / nband Pablo Struct; Title R LATTICE,NONEQUIV.ATOMS: 2 167_R-3c MODE OF CALC=RELA unit=ang 8.256217 8.256217 22.287439 90.00 90.00120.00 ATOM -1: X=0.3510 Y=0.3510 Z=0.3510 ATOM -2: X=0.9419 Y=0.5580 Z=0.2500 ___ 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
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 <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> 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] 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.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pbl...@theochem.tuwien.ac.at> 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 > <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard > <fec...@uni-mainz.de> > 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 > <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora > <delam...@unam.mx> > 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.ht
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.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> 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 <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> 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.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> 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 <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> 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.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> 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 <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> 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 Vie
[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
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 <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora <delam...@unam.mx> 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] Incomplete DOS
Thank you very much for your kind suggestions. On Fri, Feb 22, 2013 at 5:21 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: I am calculating the DOS for binary compound TaN and getting DOS only before fermi level. I increased the Emax from 1.2 to 4 Ry in case.int http://case.int file. Even then I am not getting full DOS., Please help me. You might need to increase EMAX in case.in1(c) as well. Rerun lapw1 (or rerun an entire iteration), then proceed with all the usual steps for the DOS. Stefaan __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130225/ea82d425/attachment.htm
[Wien] Incomplete DOS
Dear Users, I am calculating the DOS for binary compound TaN and getting DOS only before fermi level. I increased the Emax from 1.2 to 4 Ry in case.int file. Even then I am not getting full DOS., Please help me. Regards, mamta -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130222/386041e5/attachment.htm
[Wien] Incomplete DOS
I am calculating the DOS for binary compound TaN and getting DOS only before fermi level. I increased the Emax from 1.2 to 4 Ry in case.int http://case.int file. Even then I am not getting full DOS., Please help me. You might need to increase EMAX in case.in1(c) as well. Rerun lapw1 (or rerun an entire iteration), then proceed with all the usual steps for the DOS. Stefaan
