[SIESTA-L] DOS is not in accordance with the band structure

Dear all siesta users : I have computed a model using siesta,but I find that the DOS is not in accordance with the band structure,perhaps because of my error input file,I paste my input file in attached file ,can you help me?thank you very much in advance! sincerely zhiyong

Re: [SIESTA-L] DOS is not in accordance with the band structure

) with Siesta can help. Best regards, pablo - Original Message - From: zhiyong wang To: SIESTA-L@listserv.uam.es Sent: Sunday, May 31, 2009 10:33 PM Subject: [SIESTA-L] DOS is not in accordance with the band structure Dear all siesta users : I

Re: [SIESTA-L] DOS is not in accordance with the band structure

Dear pablo: Thank you very much for your reply,and I will have a try.I hope that it will help me. sincerely zhiyong

Re: [SIESTA-L] DOS

On Tue, 6 Feb 2007, Neil Dixon wrote: | dear all, | i am a new user of siesta.can u please tell me which command give me systemlabel.DOS file in my output.I have set the range of PDOS and LDOS but yet i have not got any systemlabel.PDOS ya systemlabel.LDOS files.is there any command which

[SIESTA-L] DOS

dear all, i am a new user of siesta.can u please tell me which command give me systemlabel.DOS file in my output.I have set the range of PDOS and LDOS but yet i have not got any systemlabel.PDOS ya systemlabel.LDOS files.is there any command which gives the respective files in the outpit?

Re: [SIESTA-L] DOS SWCNT

[EMAIL PROTECTED] To: SIESTA-L@listserv.uam.es Sent: Tuesday, January 16, 2007 2:42 PM Subject: Re: [SIESTA-L] DOS SWCNT Hola Pablo, 1- for metallic tubes at least 3 unit cells are needed to obtain a metallic DOS Does that mean that with a single unit cell you cannot obtain a metallic

Re: [SIESTA-L] DOS SWCNT

, pablo - Original Message - From: Marcos Verissimo Alves [EMAIL PROTECTED] To: SIESTA-L@listserv.uam.es Sent: Tuesday, January 16, 2007 2:42 PM Subject: Re: [SIESTA-L] DOS SWCNT Hola Pablo, 1- for metallic tubes at least 3 unit cells are needed to obtain

[SIESTA-L] DOS SWCNT

Hi people, I am performing some preliminary calculations with SWCNT and would like to check some settings... . The most important parameters selected are: 1- for metallic tubes at least 3 unit cells are needed to obtain a metallic DOS 2- %block kgrid_Monkhorst_Pack 1 0

[SIESTA-L] DOS

Dear SIESTA USERS, I plotted DOS for HgTe.I would like to know which peaks are for which orbitals. I have a PDOS file as well.Any one could you tell me how can i interpret this.Awating to hear from you sincerely Kuganathan

Re: [SIESTA-L] DOs of molecules

On Tue, 4 Jul 2006, Michael Shin wrote: | Now I used the |%block DM.InitSpin |1 0.000 | %endblock DM.InitSpin. | I got 0.00 moment. | | It means Spinpolarization calculations is not a Ferromagnetic calculation? Michael - it's about diferent things. You'd switch spin

Re: [SIESTA-L] DOs of molecules

Dear Andrei Postnikov Thank you. Now I used the %block DM.InitSpin 1 0.000 %endblock DM.InitSpin. I got 0.00 moment. It means Spinpolarization calculations is not a Ferromagnetic calculation? but for Test purpose I also used Fe where I didnt use the %block

Re: [SIESTA-L] DOs of molecules

Dear Michael, you got a high-spin configuration of the carbon atom: 2s electrons are spin-compensated but two 2p-electrons have parallel spins. It may be counter-intuitive but physically plausible, and fully in accordance with the Siesta input logic. You declared spin-polarized calculation but

Re: [SIESTA-L] DOs of molecules

Dear Siesta users I am doing some calculations on Carbon atom using GGA as well as LDA. For Basis I used DZP and MeshCutoff 150. Ry. I used spinpolarized calculations and at the end I got some strange result i.e its shows that Total Spin1= 3 and Total Spin2=1 Is it means that