Re: [SIESTA-L] ERROR in Non Collinear Spin

Look up in fdf.log something WriteXML to see the correct syntax, then set it to false in your fdf file. Cheers, Marcos On Tue, Jul 20, 2010 at 1:29 AM, vagner rigo wrote: > Dear Users and Developers, > > > I starts a calculation (with the version 2.0.1) using non collinear spin > (NonCollinear

[SIESTA-L] ERROR in Non Collinear Spin

Dear Users and Developers, I starts a calculation (with the version 2.0.1) using non collinear spin (NonCollinearSpin .true.). However, at the end of the first SCF step the calculations stop with the message: --- ERROR(wxml) in writing to file test.xml Trying to close module but propertyList is

Re:Re: [SIESTA-L] error runtime

At 2010-07-19 17:04:22，"Mehmet Topsakal" wrote: Dear Zhendong , Your problem should be related with TS.NumUsedAtomsLeft, TS.NumUsedAtomsRight, TS.BufferAtomsLeft, TS.BufferAtomsRight ... tags. Check the positions of electrode and central region atoms. Regards 2010/7/19 郭振东 Hello e

Re: [SIESTA-L] Converge problem of graphene nanoribbons

"Familiar band structure" means "most of the parameters are CONVERGED". So I have difficulty in understanding why you didn't just insert your lattice and position values into my INCAR.fdf and see what happens instead of looking for input.fdf On Mon, Jul 19, 2010 at 7:51 PM, wrote: > Dear

Re: [SIESTA-L] Converge problem of graphene nanoribbons

Dear Mehmet Thanks for your suggestions. I mean that the energy does't converge in the structure optimization. So could you please send me an example input.fdf of ZGNR for structure optimization? Best Regards Liangzhi Kou - 原文 - 发件人: Mehmet Topsakal 主　题: Re: [SIESTA-L] Converge pro

[SIESTA-L] PSP testing

Hello everyone, I have a small question: When I test my oxygen pseudo from the siesta webpage, everything is great untill I add configurations to my test file (ae and pt configurations) that include _extra_ electrons. That is, when I fill the 2p orbital I get cross excitation energies which ar

Re: [SIESTA-L] Spin Polarized calculations

Thank you very much for all yours answers. It helps me a lot. Cheers, Magdalena 2010/7/19 Marcos Veríssimo Alves > Then I have to apologize to Magdalena. However, it would be nice to have > the manual updated accordingly... This would have prevented me from having > performed non-collinear spin

[SIESTA-L] How to understand the transport conductance in the system which is periodic along the direction transverse to the transport

Dear Siesta's user: I saw there are many papers on the transport in graphene nanoribbons. In those calculations, there are vacuum region between ribbons along the transverse direction. At http://wiki.tstutorial.dreamhosters.com/wiki/Main_Page there is an example on the graphene. Instead of the va

Re: [SIESTA-L] Spin Polarized calculations

Then I have to apologize to Magdalena. However, it would be nice to have the manual updated accordingly... This would have prevented me from having performed non-collinear spin calculations with GGA, if I had ever needed it! Thanks a lot anyway, Jaime! Cheers, Marcos On Mon, Jul 19, 2010 at 3:1

Re: [SIESTA-L] Spin Polarized calculations

Dear Marcos & Magdalena, Non-Collinear GGA was implemented in SIESTA some time ago. It can perfectly be used. The reference in the manual is indeed a bit obsolete. The references are: 1. Optimized basis sets for the paramagnetic, collinear magnetic and helicoidal phases of Iron V. M. Garcí

Re:Re: [SIESTA-L] error runtime

>Dear Zhendong >Make sure that >1- you are doing electrode calculations and system calculation with the >same basis set. >2- The coordinates in the system calculation are defined as they should >and you specified the number of electrode atoms in the input of your >system calculation. > >Ho

Re:Re: [SIESTA-L] error runtime

I will send my programmes to you? Would you like to help me check them ? Thank you very much ! >Dear Zhendong >Make sure that >1- you are doing electrode calculations and system calculation with the >same basis set. >2- The coordinates in the system calculation are defined as they should >a

Re: [SIESTA-L] Spin Polarized calculations

>From the manual: "NonCollinearSpin (logical): If .true., non-collinear spin is described using spinor wavefunctions and spin density matrices at every grid point. Ref: T. Oda et al, PRL, 80, 3622 (1998). Not compatible with GGA because non-collinear density functional theory has been developed o

Re:Re: [SIESTA-L] error runtime

I will send my programms to you . Would you like to help me to check it ? Thank you very much! At 2010-07-19 17:04:22，"Mehmet Topsakal" wrote: Dear Zhendong , Your problem should be related with TS.NumUsedAtomsLeft, TS.NumUsedAtomsRight, TS.BufferAtomsLeft, TS.BufferAtomsRight ... tags. Ch

Re: [SIESTA-L] Spin Polarized calculations

Thank you for your quick response. I'm wondering if it's possible to use nonCollinear-Magnatism within GGA? I have also problem with obtaining proper band gap value for GaAs within GGa, PBE. Do you have any expierienced with WC, revPBE functionals Can I get better bandgap values using them? Mag

Re: [SIESTA-L] Spin Polarized calculations

Magdalena, Spin polarization can influence the structure of a system, but not necessarily. I'm not really aware of any way of saying "in principle, such and such changes could happen if we spin-polarize this structure" because it would be highly dependent on the system. However, a tight-binding re

Re: [SIESTA-L] error runtime

Dear Zhendong Make sure that 1- you are doing electrode calculations and system calculation with the same basis set. 2- The coordinates in the system calculation are defined as they should and you specified the number of electrode atoms in the input of your system calculation. Hope it helps J

Re: [SIESTA-L] error runtime

Dear Zhendong , Your problem should be related with TS.NumUsedAtomsLeft, TS.NumUsedAtomsRight, TS.BufferAtomsLeft, TS.BufferAtomsRight ... tags. Check the positions of electrode and central region atoms. Regards 2010/7/19 郭振东 > Hello everyone > When I use the transiesta to calculat

[SIESTA-L] error runtime

Hello everyone When I use the transiesta to calculate the current, I always meet such error: ERROR: lastoL,NGL2 0 6 12 18 24 30 34 38 42 46 50 54 58 72 ERROR: Un

[SIESTA-L] Structure relaxation with lattice mismatch

Hello Everyone, I'm quite new to the problem of structure relaxation with lattice mismatch and hence had a few queries. I'm trying to optimize graphene on top of a silicon 100 surface (7 layers of silicon Hydrogen pasivated). Please could someone guide through the following problems? 1) The silico