[Wien] Fortran compiler compilation problem

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[Wien] problem in obtaining graphs for charge density and band structure for TiC

and procedure for installing the same. Thanking you, Yours Sincerely Varsha goyal -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/651c728a/attachment.htm

[Wien] problem in obtaining graphs for charge density and band structure for TiC

Dear Varsha Goyal, Try to calculate charge density with XCrysDen (first download and install from http://xcrysden.org) as described in the User Guide. regards, Yurko 2010/9/7 Varsha Goyal email.varsha at gmail.com: Dear Prof. Blaha, It is to bring to your kind notice that while working on TiC

[Wien] Strange discontinuity for GGA calculations

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[Wien] problem in execution

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[Wien] core charge leakage in wien2k_10.1

why this warning appears in the new version only. Thanks, Fhokrul -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/34137f8e/attachment.htm

[Wien] core charge leakage in wien2k_10.1

This error message is perhaps a bit misleading. Note that the actual message is about R0, not about RMT: WARNING: R0 for atom 1 Z= 31.00 too big Stefaan

[Wien] problem in execution

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[Wien] core charge leakage in wien2k_10.1

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[Wien] Freestanding Pb slab calculation

So many things 0. 6 layers of Pb and 12 of vacuum is strange. I normally use 2/3 crystal, 1/3 vacuum. 1. Don't ignore the changes Wien2k suggests -- use them 2. You will need to do a minimization of the positions before you can look at the band structure. 3. Use a centro-symmetric structure,

[Wien] Freestanding Pb slab calculation

Oh, and use 120 (not 60) for the angle, avoids more problems apart from being correct (60 is wrong!) On Tue, Sep 7, 2010 at 9:20 AM, Laurence Marks L-marks at northwestern.edu wrote: So many things 0. 6 layers of Pb and 12 of vacuum is strange. I normally use 2/3 crystal, 1/3 vacuum. 1.

[Wien] Freestanding Pb slab calculation

Have you looked how the generated structure looks like ? (xcrysden) It is not correct. I'm not the expert with structgen and thus cannot tell you, where the error is. In any case, an fcc-111 surface is very easy (although one cannot use directly the supercell program). Have a look into

[Wien] problem in execution

Was siteconfig_lapw successful and without errors ??? Did you use: userconfig_lapw ??? What is in your .bashrc file ? What says echo $LD_LIBRARY_PATH ? Am 07.09.2010 14:48, schrieb Pooja Rana: Respected Prof. Blaha, Sir, I am getting the following message when i am trying to run Wien2k .

[Wien] Fortran compiler compilation problem

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[Wien] Strange discontinuity for GGA calculations

Dear Peter, Thanks so much for solving this problem. Now I am wondering how many calculations I will need to redo to make sure that everything is well-converged. For this example of fcc Sc, I added the following lines to Sc.in0: NR2V FFTopt IFFT 45 45 45 5.000 1 Perhaps it would