[Wien] how to install a proper linux with my system
Redhat el5 x86_64 On 4/19/08, fatemeh badieian baghsiyahi wrote: > Dear all Wien2k users, > my system is a ultra durable 2 motherboards with this qualification "Intel > core 2 multi-core processors > GA-P35-DS3L/S3L". It is also a 64 bit system. > I want to install wien2k and work on this code. > which linux can be installed on my system with best qualification? > I appreciate your answers. > scincerely, > fateme > -- MSc. H. Abbaszadeh Magnet Research Laboratory (MRL) Sharif University of Technology (SUT) Tehran, IRAN Mobile: +98(914)4132419 e-mail: abbaszadeh at physics.sharif.edu
[Wien] mpich2 with Wien2k
Dear Lawrence We have been able to get the WIEN working only with the mpich1 till now and we too get the same error as you have reported. The error is mainly due to the error in the devices that get made during the compilation of mpich2. However, WIEN works properly with lammpi package. We have the mpich1/2 and lam on our 64 node cluster machine with Redhat 4E and Intel ifort 9/mkl8 compilers. Till now we have found the mpich1 or lam mpi to be compatible with most of the dft packages. Hope this helps you. Regards Sharat Chandra On Fri, 18 Apr 2008, Laurence Marks wrote: > Has anyone got this working? I'm getting an error in CALL > SL_INIT(ICTXTALL, 1, NPE) in lapw1 of > > Fatal error in MPI_Comm_size: Invalid communicator, error stack: > MPI_Comm_size(110): MPI_Comm_size(comm=0x5b, size=0xa4ee68) failed > MPI_Comm_size(69).: Invalid communicator > > (it might be some bad hardware/drivers)
[Wien] Non-collinear magnetism in WIEN2k? Total magnetic moment, spin moment and orbital moment...
When one adds spin-orbit coupling for a magnetic system one has to define a magnetization direction in '.inso': 0. 1. 0. direction of magnetization (lattice vectors) The results of the calculation come out in the .scf file. There are three different results, the total magnetic moment, the spin moment and the orbital moment: MAGNETIC MOMENT IN SPHERE 1=1.24926 SPIN MOMENT: -0.03321 1.15380 0.0 PROJECTION ON M 1.15380 ORBITAL MOMENT: 0.14357 -1.02102 0.0 PROJECTION ON M -1.02102 There are two kind of questions that I have: 1) Why are these spin and orbital moments given in vector form? Does this imply a kind of non-colinear magnetism? If this is the case I would presume that it is valid for small deviations from the magnetization direction, in this case the deviation is of 8 degrees for the orbital moment and 1.5 degrees for the spin moment. For these relatively small angles, are these values correct? 2) In the .scf file :MMI001 gives the 'MAGNETIC MOMENT IN SPHERE', but with spin-orbit coupling the 'SPIN MOMENT' and the 'ORBITAL MOMENT' appear. So what is the total magnetic moment in this case? Adding spin and orbital gives: 0.11036 0.13278 0.0 PROJECTION ON M 0.13278 as it can be seen it is much smaller than the MAGNETIC MOMENT IN SPHERE. I have observed that magnetic moment in sphere and the spin moment are quite symmilar but not equal, Do they have, in principle, the same meanning? Which is the correct one? Yours Pablo de la Mora
[Wien] Timeout on server
Respected wien2k users, An error message occured during scf sycle. An error occurred while loading http://localhost.localdomain:7143/exec/scfrun.pl: Timeout on server localhost.localdomain Help me to find out the resion for this error Thanks in advance Pradeep - Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080421/65b0bd51/attachment.html
