Re: [SIESTA-L] problem in FERMID

2009-02-11 Thread asa aravindh
Dear prof. Pablo, I rally dnt know the actual cause of the problem, but I have seen that there are discussions in the forum on same issue. For running smeagol, for the electronic structure part the siesta_1.3f1p version is used. Calculations with siesta.2.0 version is running successfully. I

Re: [SIESTA-L] problem in FERMID

2009-02-11 Thread Stefano Sanvito
Dear Asa, Pablo is right, this sounds more like a Smeagol problem ... in particular if the problem does not happen with Siesta (note however that Smeagol runs on Siesta 1.3). Please re-post your message, with details which will allow us to understand, at: smeagol-disc...@lists.tchpc.tcd.ie

[SIESTA-L] Gradient and laplacian with respect to basis functions coefficients

2009-02-11 Thread Silvio a Beccara
Dear SIESTA users, I need to obtain the gradient and the laplacian of the molecular total energy with respect to basis functions coefficients. Since this may sound strange, to explain more clearly: the DFT orbitals are expanded on a basis. So the energy is a function of all the expansion

[SIESTA-L] Compiling the program

2009-02-11 Thread Helio Anderson Duarte
Hello Everybody; I am a beginner using SIESTA. I am trying compiling using ifort v. 10 with mkl 8.0 I get always the same error message: This e-mail address is being protected from spam bots, you need JavaScript enabled to view it ifort -c -r8 -O3 -xP m_fdf_global.F90 fortcom: Error: