[Wien] Problem with wien2k 11

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[Wien] (no subject)

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[Wien] spin and orbital moments

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[Wien] optics calculation with spin orbit coupling

No, you don't need addjoint. Am 28.06.2012 19:27, schrieb soumyajyoti haldar: > Dear Wien2k users and Prof. Blaha > > I am trying to calculate magneto-optical properties of some 3d > transition metal. > For this purpose we need to do spin orbit coupling calculation first. > For normal optics calcu

[Wien] Runtime Error

What I just ansfered in a different thread also holds for your problem. Am 28.06.2012 10:46, schrieb Debojyoti Mukherjee: > Dear Wien2k Users, > > I am using Ubuntu operating system with Intel Fortran compiler to > compile wien2k. The compilation showed no error; but at the time of > running the c

[Wien] Problem with wien2k 11

You have to read the mailing list and search it for such problems. It was addressed several time recently: Most likely (unless you do something else wrong) it is the version of ifort. As far as we know, the last stable release is: composerxe-2011.3.174 More recent versions are all more or less wr

[Wien] optics calculation with spin orbit coupling

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[Wien] Problem in LDA+U calculation

Ok. There was another problem with your case.struct: the RMT of some atoms were too small, leading to core leakage (during init_lapw). Also, with LDA+U it is better to use large RMT because U is applied only inside the sphere. On Thu, 28 Jun 2012, Hena Das wrote: > Thank you for the solution, it

[Wien] spin and orbital moments

Dear Wien2k developers, I use wien2k version 11.1 to run spin-polarized GGA+U calculations with SO coupling for a molibdenum oxide. The symmetry of the system is the following bleblebles-o calc. M|| 1.00 1.00 -1.00 P 15 2 P-

[Wien] Problem in LDA+U calculation

Okay...Thanks. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Sent: Thursday, June 28, 2012 11:36 AM To: A Mailing list for WIEN2k users

[Wien] Problem in LDA+U calculation

Thank you for the solution, it is working now. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Sent: Wednesday, June 27, 2012 1:54 PM To:

[Wien] Runtime Error

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[Wien] AMD or intel CPU

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[Wien] Fw: Is there any relationship between DOS(E_F) and conductivity?

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[Wien] lapw2.def failed ???

t;> Any suggestions will be helpful. >> >> Thank you and kind regards >> Susanta >> >> >> >> >> >> >> ___ >> Wien mailing listWien at >> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120628/244e57a2/attachment.htm>

[Wien] Is there any relationship between DOS(E_F) and conductivity?

Hello S. Pourmasoud, To calculate conductivity (in a "bandstructure" approach), you also need to know how many electronic states have non-zero momentum in your transport direction (in simple words ...). In other words, you need to calculate the Fermi surface projection on the plane, normal to y

[Wien] AMD or intel CPU

Use the Linux version which you "know" best, so that you are able to configure your Linux properly and install all necessary tools. Am 28.06.2012 10:20, schrieb ali ghafari: > Dear Prof. Blaha > Thank you very much for your professional advice. for optimize system > does it matter which operating

[Wien] Is there any relationship between DOS(E_F) and conductivity?

Fast answer: compare Fe and Cu and you have it. The conductivity depends not only on the DOS at Ef but also on the setails of the bandstructure. There is no way to compare whether Sodium, Copper, or Gold are more metallic or not. Ciao Gerhard Dr. Gerhard H.

[Wien] AMD or intel CPU

Intel I7 cpus are SIGNIFICANTLY faster than AMD. Make sure it is an I7 (not I5,..), because they have the fastest memory access and run best with Lapack/Blas (because of the mkl-library) which is very important. At the moment Intel offers: i7-3820 300$, 130W, 4 cores, 3.6/3.8GHz, 10MB cache,

[Wien] AMD or intel CPU

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