Re: [SIESTA-L] WARNING: Qtot

Some thoughts, hope they help! I've crashed SIESTA before while trying to run calculations on one atom. I don't remember if my error was the same as yours, but my problem was that I was trying to run it on multiple cpus. The problem went away with the same input on one cpu. Take out everything fr

Re: [SIESTA-L] Making siesta work with fractional electrons invalence orbitals

On Fri, 2008-06-06 at 13:59 -0600, M Bharat Kumar wrote: > Hi Siesta users, > > I need help in making siesta work with fractional electrons in valence > orbitals. I am attaching input for atom program and input & output of > siesta. I was not able to understand the warning messages in siesta > out

Re: [SIESTA-L] grid2cube error

Javad, The code is converting your lattice vectors from Angstroms to Bohrs (watch out for this with things like nuclear positions too). I don't know what's going on with your recompiled grid2cube problem, but on the plus side you can ignore it and go back to the older build that gave you the right

Re: [SIESTA-L] SCF convergence issue

Have a look at the distances your nuclei are moving per CG step. Try reducing your MD.MaxCGDispl if many of them are moving that far. It'll increase the number of CG steps you'll need, but it might stabilise your system. Edan. Cherry Y. Yates wrote:

Re: [SIESTA-L] Pseudopotential, can not start(VPSOUT)

I sometimes get this error when I input bad radii (usually when they're way too short). If you show us your input file, we'll have a better idea of whether its the program or your input. vikas thakur wrote: Dear all, I m a new user to siesta2.0.1. I try to find the pseudopotential for O . I f

Re: [SIESTA-L] ./configure: Permission denied

In the absence of any other information and assuming your compiler is working fine, did you check that the configure file is executable? Edit: sorry for the accidental extra post. Edan. On 15/05/2009, at 10:18 AM, Jonas Baltrusaitis wrote: Hi, I am not sure why, but when I download, unpack

Re: [SIESTA-L] Severe Error

I'm guessing the problem lies in your AtomicCoordinatesAndAtomicSpecies block. Try removing the last two things in each line, i.e. instead of 58.594000 47.2540000.793000 3 N 1 use 58.594000 47.2540000.793000 3 Edan. On 30/05/2009, at 7:45 AM, Eric Perim wro

Re: [SIESTA-L] atom Program and Pseudopotential error

You have to be careful with whitespace in the input file. The following works for me:    pg Li TM2 Pseudopotencial GS ref     tm2    Li   ca 0.0     1    2     2    0  1.00     2    1  0.00   1.54  1.54  0.00  0.00 123456789012345678901234567890123456789012