A Battery That Charges in Seconds - ScienceNOW

A Battery That Charges in Seconds - ScienceNOW

Physicists Squeeze X-Ray Laser Light Out of Atoms - ScienceNOW

Physicists Squeeze X-Ray Laser Light Out of Atoms - ScienceNOW

Breaking the Law or Bending the Terminology? - ScienceNOW

Breaking the Law or Bending the Terminology? - ScienceNOW

Solar Cells Capture Lost Energy - ScienceNOW

Solar Cells Capture Lost Energy - ScienceNOW

wien2k installation

tar -xvf WIEN2k_11.tar (skip this if you downloaded files separately)
gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw

This will expand all files and copies various shell-scripts. In $WIENROOT/SRC you find the postscript version of the usersguide (160 pages). Proceed with reading chapter "Installation". You can then configure and compile WIEN using:

./siteconfig_lapw

After successfull installation, every user should run:

./userconfig_lapw

catalyst study by using DFT calculations

The first-principles calculations can be used to study the catalyst. The quantities needed are the total energy and vibrational frequencies of the reaction species on the catalyst surfaces.

Inequivalence between PBE and PW91

Nonequivalence of the generalized gradient approximations PBE and PW91