Dear Jose A, In fact,we users appreciate contributors of siesta and transiesta codes.We also waiting for a detailed manual about the transiesta like that of siesta.
Thanks Jose A. 2010-05-01 Guangping Zhang 发件人: Frederico Dutilh Novaes <[email protected]> 发送时间: 2010-05-01 21:52 主 题: Re: [SIESTA-L] What is wrong with transiesta in siesta-3.0-rc1 ? 收件人: [email protected] Dear Guangping, This issue has been fixed, and should be released soon. Until then, don't use the rc1 for Transiesta calculations. Best regards, Frederico. On 05/01/2010 03:16 PM, Guangping Zhang wrote: > Dear Jose A, > Maybe it is my fault.When I use transiesta in siesta-3.0-rc1,something > unexpected happens but it is OK with transiesta from siesta-3.0-b. > The electrode calculations are both OK. > But when you calculate the scattering region, the problem comes out with > transiesta from 3.0-rc1(refer to trans-rc). > It is my hobby to set DM.UseSaveDM T in my calculation. > But trans-rc gives the warning when it found there is no *.DM > ############################################# > iodm: Reading Density Matrix from files > *Warning: TSDM read from file has a different size > *Warning: TSDM read from file has a different size > TRANSIESTA: No TS-DensityMatrix file found > TRANSIESTA: Initialization runs using diagon > ############################################### > then it breaks down. > If you restart the calculation,it can do the task to end but,it seems > not to get convergence.Because it prints so many star *,on the dDmax and > other qualities. > > Then when you do tbtrans calculation,tbtrans-rc stops at someplace. > > I attached my inputs and outputs. > > By the way ,I compiled the two versions in the same way and on the same > cluster.All are the same,except the difference in the use. > Thanks in advance. > > 2010-05-01 > ------------------------------------------------------------------------ > Guangping Zhang > ------------------------------------------------------------------------ > 发件人: "Jose A. Torres" <[email protected]> > 发送时间: 2010-04-26 22:11 > 主 题: [SIESTA-L] SIESTA-3.0 Release candidate 1 > 收件人: [email protected] > > > Dear SIESTA community: > > We are happy to announce the release of > SIESTA-3.0 Release Candidate 1. > > Please find it, in the download area of your SIESTA account. > There are some important fixes with respect to the 3.0-beta > version, see the attached release notes for details. > > Yours, > The SIESTA Team, > > -- > Jose A. Torres, Ph.D. > Manager of the SIESTA Software > >
