[Wien] hardware for wien2k

The CPU is one of the new "Nehalem I7" cpus, so thats what I would also buy. Compare prices of different vendors! For those new high end systems there could be quite some difference. Most likely you can stay without infiniband, since you deal with metallic systems and will need k-points anyway.

[Wien] LDA+U

Hello, Did you execute LDA+U calculation with different configuration before(e.g. single orbital u)? Maybe, case.dmat* files are damaged. please try to update them. For example, $ runsp -dm -i 1 $ runsp -orb or $ rm *.dmat* $ runsp -orb With best regards, Tomo -Original Message- Fr

[Wien] How to fix the atoms of slab during mini

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[Wien] Error in det_lat_NSM()

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[Wien] hardware for wien2k

Dear Wien2k community, My group is considering buying some hardware that would be dedicated mostly to running Wien2k as efficiently as possible. We are working on iron-based magnetic systems. Typically, we would like to look at say 128 atoms supercells. Our computer officer suggested buying 5 b

[Wien] LDA+U

Dear Dr. Wu, No the case.dmatup file is not empty. The density matrices are written in it. I am not doing a complex calculation. Thanks for any help. -best regards Tulika Maitra -- On Tue, 30 Jun 2009, wu at ph2.uni-koeln.de wrote: > Is yo

[Wien] LDA+U

Is your case.dmatup file void ? Did you run a complex calculation which needs case.indmc file? regards -- H. Wu > > Dear Wien-users, > > I wanted to know if it is possible to apply U in two orbitals of the same > atom (for example d and f orbitals of the same atom). From the user guide > and mail

[Wien] LDA+U

Dear Wien-users, I wanted to know if it is possible to apply U in two orbitals of the same atom (for example d and f orbitals of the same atom). From the user guide and mailing list discussions it seems to be possible. But when I tried to do such a calculation I encountered the following probl

[Wien] hardware for wien2k

Comments: 1) It sounds reasonable. Get your vendor(s) to allow you to benchmark on different systems. This will not just give you ideas about comparable performance, it will tell you which ones you can trust. 2) You will get reasonably good performance for matrix sizes up to about 18K if you run wi