Dear Quantum Espresso users. Our group is dealing with the global optimizations of clusters using Quantum Espresso. In the moment we investigate the Mn-Sn system for which it is known that a considerable charge transfer between Mn(positive) and Sn(negative) occurs. In order to model the clusters in a finite time it would be useful only to use a PP for the four valence electrons of tin while for Mn it is no problem to use 15 electrons (only one or two Mn are used). The Mn-PP is generated using the rrkjus fitting routine but the Sn-PP generation always fails if only four electrons are used for the ultra-soft PP. We tested to generate the 14 electron US-PP for tin in analogy to the Pb-US-PP found in the QE PP library and were able to generate a PP. Unfortunately, that many electrons are not of much use in our global optimization calculations. On the other hand the generation of a NC-PP with four electrons for tin is able to reproduce bulk and dimer properties but a similar procedure for Mn is not of much use. Does someone has an idea what the problem for the 4 electron US-PP for tin could be? Please find the generation parameters below.
All the best Sven &input title='Sn', zed=50.0, rel=1, iswitch=3, config='[Kr] 4d10.0 5s2.0 5p2.0 6d-2.0', dft='LDA', / &inputp lloc=2, pseudotype=3, file_pseudopw='Sn.pz-rrkjus.UPF', author='', / 5 5S 1 0 2.00 0.00 2.50 2.50 5S 1 0 0.00 0.05 2.50 2.50 5P 2 1 2.00 0.00 2.70 2.90 5P 2 1 0.00 0.05 2.70 2.90 6D 3 2 -2.00 0.15 2.70 2.70 -- Dipl. Ing. Sven Heiles Technische Universit?t Darmstadt AK Sch?fer Eduard-Zintl-Institut Petersenstra?e 20 D-64287 Darmstadt ? Germany Phone: ++49-(0)6151-164397 Fax: ++49-(0)6151-166024 Web:http://www.tu-darmstadt.de/fb/ch/cluster/schaefer.tud