So it's a bug of the program, I met this problem too. I was thinking of my fault. Without Parallel non-collinear spin calculation can last forever. Headachy.
On 5/11/07, Vasilii Artyukhov <[EMAIL PROTECTED]> wrote: > > Hi, > > About the Cholesky bug: I've fallen its victim, too, running parallel > SIESTA compiled with ifort 9. However, in my case everything would work when > I turned off the parallelization over k-points. I don't get this error on an > IBM machine with the XL compilers, so the bug seems related to the Intel > compiler. I've tried both MKL and the usual BLAS/LAPACK, it seems the > libraries are not guilty of this. I also tried different levels of > optimization (including zero) for cdiag.f, didn't help either. So it would > be extremely nice if someone from the developers side could take a look and > tell us how to compile SIESTA on parallel Intel clusters with ifort so that > everything works properly. > > 2007/5/10, Marcos Verissimo Alves <[EMAIL PROTECTED]>: > > > > Hi Mousumi, > > > > > 1. Presently I'm doing some spin-plarized relaxation calculations > > using > > > only the option "SpinPolarized yes". But, I will like to do the > > > calculations with fixed spins on each atom. How to fix spins in SIESTA > > and > > > run relax/scf calculations? > > > > Check the flags FixSpin, TotalSpin and DM.InitSpin, in the siesta > > manual. > > I guess they will do what you want. > > > > > > > > 2. I need to calculate magnetic moment and spin-dependent electronic > > DOS > > > of my system of study after fixing the spins properly. Could someone > > guide > > > as to how we calculate magnetic moment in SIESTA. An input file and, > > > output file will be very helpful. > > > > Either I haven't understood what you want, or I am very wrong; but if > > you > > fix the spins on the atoms, you have already determined the magnetic > > moment beforehand, haven't you? The magnetic moment is given at the end > > of > > your calculation by Qup-Qdown. > > > > With regards to the spin-dependent DOS, you can calculate it in two > > ways. > > One of them is using the eig2dos.f program, in the Util directory of > > siesta. It will calculate the DOS from the eigenvalues, contained in the > > EIG file. Another one, more expensive, but good if you want to see the > > constributions of different orbitals and even from individual atoms, is > > to > > calculate the Projected Density of States (check for the flag > > ProjectedDensityOfStates in the manual). It will calculate the PDOS > > **and** DOS. > > > > Since we are speaking of noncollinear spin calculations, I would like to > > call the developers' attention to a bug in the noncollinear spin > > calculations. I was doing some tests for noncollinear spin calculations, > > > > and I ran into two bugs. One happens in parallel runs, the other in > > serial > > runs. > > > > Before anything, my compilations: > > > > 1) Parallel: compiler: ifort 9, mpich - myrinet version at CINECA and > > also > > my own compiled latest version in a dual-core turion -, mpi scalapack > > and > > blacs compiled from scratch. Also the latest version of scalapack, 1.8, > > which I compiled and tested a few minutes ago at CINECA. Intel serial > > mkl > > libraries - CINECA doesn't seem to have the cluster version of the mkl. > > > > 2) Serial: ifort 9 and mkl. Both versions of siesta are compiled with > > -DWXML_INIT_FIX flag. > > > > The bug in parallel runs is one that has come up so many times in the > > list, the "error in Cholesky factorization", in cdiag.f . It happens for > > the prosaic molecule O2, but also happens for the (also prosaic) ptn > > with > > 2 atoms in the unit cell. I have not tried running it for a larger > > system. > > > > The Cholesky error disappears when I run the calculations with a fully > > serial version of siesta, compiled without mpi, scalapack and so on. > > However, it crashes when, at the end of the first SCF step, it tries to > > write the data to the xml file. It says that a certain unit is already > > open, and stops there. I'll be glad to provide all pseudo, fdf and > > makefiles, plus the procedures I used to compile each of the versions, > > if > > this is necessary to reproduce the mistake. > > > > Cheers, > > > > Marcos > > > > > > -- > > Dr. Marcos Verissimo Alves > > Post-Doctoral Fellow > > Condensed Matter and Statistical Physics Sector > > International Centre for Theoretical Physics > > Trieste, Italy > > > > -------- > > > > I have become so addicted to vi that I try to exit OpenOffice by typing > > :wq! > > > >
