[SIESTA-L] Carbon Pseudopotential

Hello, Does anyone know what criteria were used to choose the cutoff radii and the core correction parameter for the carbon pseudopotential found on the SIESTA website? -- pe C tm2 2.0 Cpb 0.0 0.0 0.0 0.0 0.0 0.0 14 2

Re: [SIESTA-L] Is there anyone getting the manual of Macroave in PS/Ps format ?

Sorry I didn't notice the use of the libraries because I'm not using linalg.a. But still Denchar don't need any library so you can simply comment the LIBS= and COMP_LIBS= flags in arch.make and every thing must be ok The message related to libfdf.a is platform dependent, your program might

Re: [SIESTA-L] Is there anyone getting the manual of Macroave in PS/Ps format ?

Hi, In principal you don't need linalg.a for Denchar !! be sure that you are using the right makefile (not the one that comes in Src) you just need arch.make that you already used to compile siesta. Then it is possible that you will encounter the following error "libfdf.a has no table of conte

[SIESTA-L] S & H Matrices

So matrices for the last step are final matrices? - Original Message Follows - From: Xiao Changyong <[EMAIL PROTECTED]> To: SIESTA-L@LISTSERV.UAM.ES Subject: Re: [SIESTA-L] S & H Matrices Date: Wed, 1 Jun 2005 09:59:30 +0800 > > Hi, > > In fact, the variation of H and S happened with ever

[SIESTA-L] the Macroave manual in PDE format...

Dear All : if you got that ( macroave manual in PDF ) , please mail to me , thanxliger chen

[SIESTA-L] Is there anyone getting the manual of Macroave in PS/Ps format ?

Dear All : As title , If you got that, please mail to me , thx And ... i have got some problem on makeing( compling) the Denchar ... I use the intel fortain complier , then i have complied the SIESTA successfully. but , after buttoning the ' make ' , that say : Compilation architecture to b

Re: [SIESTA-L] Nanotube

Hi, The reason you need different parameters for zigzag and armchair nanotubes is that the zigzag are semiconducting whereas the armchair are metallic. So it is reasonable that you have to use a bigger number of k points to integrate the Brillouin zone in the last case. For armchair NT I relax

[SIESTA-L] parallel siesta for AMD 64 Opteron

Dear All, I am having hard time compiling parallel siesta on my AMD opteron. I use Intel compilers version 8.0 and mkl_lib version 7.2. It turns out the performance for parallel is not good. Any of your suggestion will be highly appreciated. Thanks a lot Ning Shi

[SIESTA-L] Converge problem

Dear All, I am doing some calculations on HfO2,and the calculation is difficult to converge, Here is my input parameter related to SCF and CG: DM.MixingWeight 0.04 DM.NumberPulay 3 MD.MaxCGDispl 0.03 Ang MD.MaxForceTol 0.04 eV/Ang eV The calculation was terminated after 1 CG ste

[SIESTA-L] Nanotube

Dear All, I am a new student to the field of calculation on carbon nanotube using SIESTA.I would like to have a 2unit cell optimised structure of carbonnanotube for 10-10 tube.I have already done 2 unit cell optimisation for zigzag nanotube .My procedure was as follows. 1 Geometry optimisati

Re: [SIESTA-L] S & H Matrices

Hi, In fact, the variation of H and S happened with every MD step. So, after the termination of MD, the S and H are the final results. Regards, David, Xiao == Changyong XIAO, David. Research Fellow, Department of Chemistry National University of Singapore 3 Sc