[SIESTA-L] Nose MD

Dear users, I am trying to run a constant temperature NOSE MD at 1500K. But each time, my job hangs at MD step 1. Can anyone help? Also how is the atom projected DOS computed? The .EIG file contains the eigenvalues for total DOS but I don't seem to find any option to compute the projected

Re: [SIESTA-L] Transiesta

TransiestaC is related to Atomistix TranSiesta is not. TranSiesta is related to Siesta. Emilio Hyungjun Kim wrote: Hi, Siesta Users! When I read a paper, many people use a TranSiesta. Can I know what this is? It seems that a Siesta package for transport property calculation. Is it a free packa

[SIESTA-L] Transiesta

Hi, Siesta Users! When I read a paper, many people use a TranSiesta. Can I know what this is? It seems that a Siesta package for transport property calculation. Is it a free package? Is it related to the Atomistix? Thanks in advance. Hyungjun

[SIESTA-L] Pseud for Gd and Er

Dear Siesta users, Could somebody provide me a pseudopotential and basis-set files of Gd and Er. I can not obtain accurate results such as lattice constant, bulk modulus when using pseudopotential I created by myself. I need these files! I would appreciate your any hints or help. Thanks in ad

Re: [SIESTA-L] potential

Hi! remove the -L infront of the library path: ifort plrho.f -L/usr/X11R6/lib/libX11.a /share/apps/pgplot/ libpgplot.a -o plrho If the pglopt library was not compiled with ifort then you should include the other compiler libraries. Regards, Eduardo On 30/06/2007, at 8:51, Cherry Y. Yates