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 is not in accordance with the band structure

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

[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 33shimo.f

Re: [SIESTA-L] DOS calculation from Systemlabel.EIG from EIG2DOS

Dear Kamaram, I think you should try with different values of the eta, if 0.2 is too small maybe you need to increase it. Also you can obtain the projected DOS (into the atomic basis orbitals) and the local DOS. Regards, Eduardo On 04/03/2008, at 18:41, Kamaram Munira wrote: I am trying

[SIESTA-L] DOS calculation from Systemlabel.EIG from EIG2DOS

I am trying to calculate the Density of Stated of bulk Au by the utility EIG2DOS. After the fermi level in Au.EIG file, I have to add the eta, ne, emin and emax. The value of eta is related to the spikyness of the DOS. I have taken the eta to be 0.2 and the DOS is very spiky near the fermi le

Re: [SIESTA-L] DOS

Dear Neil, I think you should redirect SIESTA the whole output to the file and post it here. Basically, your problem may not be related to SIESTA, but e.g. to some problems/limits of your system. On 06/02/07, Neil Dixon <[EMAIL PROTECTED]> wrote: dear all, basically i have found that the reason

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 gives

[SIESTA-L] DOS

dear all, basically i have found that the reason of not gettinf .DOS and other files because of the fact that my siesta run does not completed till the end.but i have not got any error in the output file.when its starts with CG move =1 and so on in the mid way of say CG move # 4 it stops and as

[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? please

Re: [SIESTA-L] DOS SWCNT

Original Message - > From: "Marcos Verissimo Alves" <[EMAIL PROTECTED]> > To: > 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 a

Re: [SIESTA-L] DOS SWCNT

, pablo - Original Message - From: "Marcos Verissimo Alves" <[EMAIL PROTECTED]> To: 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

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 DOS? For what kind of nanotubes (zigzag (3*m,0), m integer, or armchair)? This result is weird. Have you relaxed the structu

[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

navaratnarajah kuganathan, With the help of PDOS you can draw density of states for each orbital, i.e. for s,p,d etc. Just in m_orbital_chooser.f90 you have to choose the value of n and l. The corresponding density of states you got as an output navaratnarajah kuganathan <[EMAIL PR

[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 polari

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 DM.InitSpin

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 d

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 C