[SIESTA-L] Deforming the shape of supercell

2010-04-10 Por tôpico mahshid hezary
Thanks for replying dear Andrei My calculation started with bulk zno( four atoms per unit cell ) .I used lattice parameters and atoms position of experimental data and bandstructure,DOS is ok. Then i made supercell 2*1*2 of the unit cell using wien2k and save it as zno.xsf . its shape using xc

[SIESTA-L] K points about transiesta and tbtrans

2010-04-10 Por tôpico Guangping Zhang
Dear transiesta user and developers: In transiesta and post-process tool tbtrans fdf files,the block about K points %block kgrid_Monkhorst_Pack 10 0 00.0 0 10 00.0 0 010.0 %endblock kgrid_Monkhorst_Pack the third row must be 1 li

[SIESTA-L] Are Denchar Wavefunctions Normalized

2010-04-10 Por tôpico Ahmed Huzayyin
Dear Everyone, Regarding the wavefunctions generated from SIESTA WFS file using Denchar and written to a "XYZ".WF.cube file. I expected that integrating the square of such wavefunctions (the probability of finding the electron occupying the state) over the whole unit cell cell would result into

Re: [SIESTA-L] Deforming shape in nano calculation

2010-04-10 Por tôpico apostnik
> dear all > I want to calculate electerical prorerties of ZnO in nano scale .I made > supercell 2*1*2 of zno, my results are true. Then I just increased lattice > constant 25 Ang ,but after calculation, the shape of supercell in xcrysden > was deformed . > I also attached my fdf >  What is this me

[SIESTA-L] Deforming shape in nano calculation

2010-04-10 Por tôpico mahshid hezary
dear all I want to calculate electerical prorerties of ZnO in nano scale .I made supercell 2*1*2 of zno, my results are true. Then I just increased lattice constant 25 Ang ,but after calculation, the shape of supercell in xcrysden was deformed . I also attached my fdf  What is this meaning? Is