Re: [SIESTA-L] magnetic calculations

> Dear Siesta users; > > Is it possible to see the diffrence in energy between magnetization which > is ferromagnetically aligned in plane and of plane (magnetic anisotropy) ? Dear Magda: for this you need a code with spin-orbit; in Siesta, the SO is included in a private version - read J. Phys.:

Re: [SIESTA-L] the optical properties

Spelling mistake. You used: Optical.Energymaxmum 20.0 eV which is interpreted as nothing and so the program used the default value of 10Ry. Chris 2010/9/15 water20064335 > Dears: > i just want to use the siesta to calculate the dielectric constant of > monolayer graphene.the files *.psf a

Re: [SIESTA-L] Negative Phonon Frequency

Hello Juzar Thingna Thank you for your reply. Unfortunately, I cannot access the URL you gave me. The mail-archive website seems blocked in my country. Would you please forward that mail to me? Thank you very much. Best, Yujia Yang On Thu, Sep 16, 2010 at 12:01 PM, Juzar Thingna wrote: > Hi Y

Re: [SIESTA-L] the format the block AtomicCoordinatesAndAtomicSpecies

HiSu Yuehua, I do not know why the 2nd format is working. I suggest you to use this format which will work always... *FDF file:* AtomicCoordinatesFormat Ang block AtomicCoordinatesAndAtomicSpecies wrote: > hi all: > i am now a beginner here, i used a xyz file as a inpu

Re: [SIESTA-L] Negative Phonon Frequency

Hi Yujia Yang, There has been a long discussion previously on the same problem. Please go through the following mail archive link: http://www.mail-archive.com/siesta-l@uam.es/msg01674.html Cheers, Juzar Thingna Department of Physics, Center for Computation Science and Engineering, National Unive

[SIESTA-L] Negative Phonon Frequency

Hello Everyone I'm currently using VIBRA package to calculate phonon dispersion relationship of graphene. But the results showed negative phonon frequencies. Also I found the "graf" examples given by VIBRA also generated negative phonon frequency of graphene. How can I solve this problem? The att

[SIESTA-L] the optical properties

Dears: i just want to use the siesta to calculate the dielectric constant of monolayer graphene.the files *.psf and filename.fdf are needed. my fdf file is listed as follows: SystemName Graphene SystemLabel Graphene NumberOfAtoms 2 NumberOfSpecies 1 %block

[SIESTA-L] the format the block AtomicCoordinatesAndAtomicSpecies

hi all: i am now a beginner here, i used a xyz file as a input for block AtomicCoordinatesAndAtomicSpecies now, i am wondering whether i can use the second format as a input, i.e replace the 1 with the C or H. AND another question is whether the input atomic coordinates format can be available dir

Re: Re: [SIESTA-L] How to understand the transmission coefficient bigger than one.

Dear Weslley, Thanks for your help.It is nice of you. 2010-09-16 Guangping Zhang 发件人: Weslley Souza Patrocinio 发送时间: 2010-09-15 22:07 主 题: Re: [SIESTA-L] How to understand the transmission coefficient bigger than one. 收件人: siesta-l@uam.es Hi Zhang, I'm not an expert in Transiesta but

[SIESTA-L] magnetic calculations

Dear Siesta users; Is it possible to see the diffrence in energy between magnetization which is ferromagnetically aligned in plane and of plane (magnetic anisotropy) ? My system is GaAs where two Ga ions are substituted by two Mn ions. I want to fix the spin of Mn ions in plane and out of plane

Re: [SIESTA-L] How to understand the transmission coefficient bigger than one.

Hi Zhang, I'm not an expert in Transiesta but as a physicist I can give you some tips. Some works in transmission coefficients using the Transport Matrix method shows that in systems similar to quantum barriers is possible to occur coefficients greater than one. I talked to one Cuban researcher i

Re: RE: RE: [SIESTA-L] How to understand the transmission coefficient bigger than one.

Dear Lihong, There are two steps: First, prepare a electrode input file,which can be the first part of the scattering region input file. Second, the scattering region input file contains left electrode,scattering region and the right electrode. And the in the manual ,it is clearly clarified. Che

RE: RE: [SIESTA-L] How to understand the transmission coefficient bigger than one.

Dear GuangPing: Thanks for your reply. Since the fast test is too simple only with three atoms and the electrode and scattering region is not clear, I wonder to know whether the inputfile contains the electrode coordinates or not in order to get the scattering.TSHS. Secondly, I run my transi

Re: RE: [SIESTA-L] How to understand the transmission coefficient bigger than one.

Dear Lihong, The simplest way is to consult to the fast test in the Tests\transiesta directionary. You can get a fast way to the transiest inputfiles. Cheer! 2010-09-15 Guangping Zhang 发件人: Shi Lihong 发送时间: 2010-09-15 20:50 主 题: RE: [SIESTA-L] How to understand the transmission coefficien

RE: [SIESTA-L] How to understand the transmission coefficient bigger than one.

Dear Guangping: I am a new user to the transiesta and I found you have successfully performed the transiesta. But now I have failed for several errors. I doubt the inputfile has something wrong and if you were Convenient, I would like to make your inputfile for a reference. If so, I will be ve