[SIESTA-L] Compiling parallel siesta with pgf90

2005-06-15 Thread Francisco M Neto
Greetings, Citando Francisco M Neto <[EMAIL PROTECTED]>: > I made sure I had the support libraries (MPI, scalapack, BLACS...), but > the documentation is too confuse and it doesn't include any instruction about > how to proceed. I realized I was making some mistakes, and in fact using the w

Re: [SIESTA-L] wavefunction coefficients

2005-06-15 Thread Pablo Ordejon
According to Eliseo Ruiz: > > Dear Colleagues, > > I would like to obtain the wavefunction coefficients in the .WFS file for > a calculation of a molecule > by using siesta. I tried with WriteWaveFunctions and the WaveFuncKPoints > block but it does not work, > probably is only for periodic

[SIESTA-L] F pseudopotential

2005-06-15 Thread Roberto
Hi does anybody have a LDA (CA) pseudopotential for F? []s, Roberto

[SIESTA-L] Compiling siesta with pgf90

2005-06-15 Thread Francisco M Neto
Greetings! After having some work skewing through the pgf90.make file, I have finally managed to get siesta to compile on a cluster here. Now, I have another problem: how can I make sure that the version I got from the compilation is, in fact, the parallel version of siesta? I made sure I had

[SIESTA-L] wavefunction coefficients

2005-06-15 Thread Eliseo Ruiz
Dear Colleagues, I would like to obtain the wavefunction coefficients in the .WFS file for a calculation of a molecule by using siesta. I tried with WriteWaveFunctions and the WaveFuncKPoints block but it does not work, probably is only for periodic systems using k-points in the calculation.

Re: [SIESTA-L] NetCharge

2005-06-15 Thread Ivetta Slipukhina
Dear Riccardo Ruali, thank you very much for the answer! I'm glad that it is possible, because anyway, I need only structural properties of the system with charged defects. Thank you very much for your advise! Best regards, Ivetta

Re: [SIESTA-L] NetCharge

2005-06-15 Thread Riccardo Rurali
Hello Ivetta. > is it possible to obtain converged result conductiong structural > relaxations for the charged systems (NetCharge not eq. to 0) with > non-cubic symmetry, using the SIESTA code? As far as I understand of this tricky issue the answer is "yes". The deal is that depending on your c

[SIESTA-L] a pseudopotential needed

2005-06-15 Thread Lubomir Smrcok
Hello, has anybody out there a pseudo for Rb ? Thank you Lubo Smrcok