[Wien] anatase

Hi, You can easily find answers to the questions of this kind by searching the internet carefully. For your question in particular, http://cst-www.nrl.navy.mil/lattice/struk/c5.html zhchwsd at 163.com wrote: > > Dear, > > What is he atomic positions in anatase TiO2 ? Thanks! > > > >

[Wien] Help

You have made already the proper analysis: You need to run the intraband contributions first (and get the Plasma frequency out of it, which you should place into case.inkram). Then calculate the interband part and kram. PS: Intraband contributions are for metals ! Thus you should not even attemp

[Wien] Help

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[Wien] anatase

Dear, What is he atomic positions in anatase TiO2 ? Thanks! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080218/08cd054d/attachment.html

[Wien] lapw2 error - segmentation fault

Dear Wilfried what is your compiler ? If it is the last intel fortran compiler, a post have been submitted in the wien list recently. Regards Florent Wilfried Sigle a ?crit : > Dear all, > > we have installed Wien2k on a SuSE Linux 9.2 (x86-64), Kernel version: > 2.6.8-24.25-smp using Intel Math

[Wien] lapw2 error - segmentation fault

Dear all, we have installed Wien2k on a SuSE Linux 9.2 (x86-64), Kernel version: 2.6.8-24.25-smp using Intel Math Kernel Library: V 9.0. When running the example shown in the QuickStart guide (TiC, all parameters as noted there) using the graphical interface we obtain the following error message

[Wien] anatase

I recommend the American Mineralogist Crystal Structure Database for cif's http://rruff.geo.arizona.edu/AMS/amcsd.php 2008/2/18 Hong Jiang : > Hi, > You can easily find answers to the questions of this kind by searching > the internet carefully. > For your question in particular, > http://cst-www.

[Wien] Lapw1 error

> Dima Vingurt schrieb: > > I am installing Wien version 8 on a machine: Intel Core 2 Dou Proc with > > Intel motherboard with > > operating system openSuse 10.3 x86-64, Intel Fortran compiler > > (ifort)10.1.008 and Intel math Kernel lib 10.0.1.014 > > I am finished compiling without errors, bu

[Wien] lapw2 error - segmentation fault

What is the version of your ifort compiler? I found some problems with the latest ifort version, and lapw2 should be compiled with less degree of optimization.Better if you try with a more stable ifort version. On the other hand, did you set an "unlimited stacksize"? Regards Ricardo -

[Wien] Error in case.in0 (H-mode)

The only modification to case.in0 should be in the first line setting "18" instead of 13. The rest of the instructuions is for case.ineece, where you should specify HYBR and 0.2. Please note: we found some possible bugs in the Hybrid code (mainly for "cubic-symmetry" or when the number of LMs (

[Wien] Lapw1 error

It seems several people have problems with the new ifort 10.1 and/or mkl 10.0 (I don't have these versions yet). There where previous reports on the mailing list. Please check. There's also some chance that your problems are related to your C-compiler ! Dima Vingurt schrieb: > Dear Wein2k User

[Wien] :WARNING you might have inconsistent Forces/Energies

I guess it was mentioned several times (also in the UG): PORT minimizes the ENERGY, using the forces as guidance how to move the atoms. In particular for small forces and flat potential-surfaces, you could have inconsistencies between forces and :ENE; i.e. your minimum of :ENE does NOT correspo

[Wien] Energy-resolved atomic density from LSTART

This is a somewhat strange request, thus you have to do it the "hard" way. Run lstart first and find all states in the desired E-window. Then put "P" in all corresponding lines. Thomas Claesson schrieb: > Dear Wien users and developers! > > I would like to know if there is some way to extract th

[Wien] input conversion error in QTL calculation

This problem comes form from some "QTL-B" values at high energies for some unoccupied states (thus it does NOT affect the scf-cycle). Check out the help033 file and look for "". It will tell you for which eigenvalue, which atom and which "l"-value the problem appears. You can then either redu

[Wien] lapw2c run-time error (with suggested code correction)

Thanks for this report. I've found this problem too and it will be fixed in the next release. Michal Wierzbicki schrieb: > lapw2c crashed during an SCF calculation of BaC crystal in the wurtzite > structure with an 'illegal instruction' message. I am using the followig > software: > > Wien2k 08