[Wien] take long time to plot DOS or electron density result.

.04 (AMD64) Gnuplot 4.4 Thank you! Donghui GUO University of Tsukuba, Japan -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100805/d7bc7552/attachment.htm>

[Wien] problem in plotting result by gnuplot

Thank's for the report. It will be fixed in the next release. Tomohiko Tasaka schrieb: > Hi, > > "set data style" command is deprecated in gnuplot v4.4. > so, you should change it to "set style data" in some scripts. > > For example, > $ cd ${WIENROOT} > $ grep -lI "set data style" * | xargs sed

[Wien] How to plot spin-polarized band structure with spin-orbital coupling?

Dear Prof. Blaha, Can you tell me how to plot the spin-polarized band structure with spin-orbital coupling of bcc Fe? I have done as follows, but I failed to get the band with SOC. runsp_lapw -cc 0.1 initso_lapw runsp_lapw -so -cc 0.1 x lapw1 -band -up x lapw1 -band -dn x lapwso -c -band

[Wien] Question on generating struct file given the distance between layers

Dear Users, I am a new user and lack good understanding of the struct file. My final goal is to get the converged densities for a multilayer structure of Fe-MgO-Fe system. If I have from literature, the relaxed bond-distances in angstroms along the Z-direction between Fe-Fe, Fe-O, MgO layers, is

[Wien] Doubt in mpi running of Wien2K

- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > > ___ > 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/20100805/d9a252d2/attachment.htm>

[Wien] Question on generating struct file given the distance between layers

You have two choices: Design your system on a piece of paper with as many layers as desired. Calculate the total length along z (which will be your c-lattice parameter) Draw the atoms and "calculate" the position of each atom (in "fractional coordinates", i.e. in fractions of c) and put them into

[Wien] Doubt in mpi running of Wien2K

Please read the UG (section about parallelization). There is no k-parallelzation using mpi. PS: Did you set a local SCRATCH directory ? Using a suitable $SCRATCH all big files should go to a local disk. PPS: Check the input sections of lapw0,1,2 for the switch to reduce further the size of the out

[Wien] optic, some wrong parameters

am crashes! Yours Pablo de la Mora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100805/198be07b/attachment.htm>