Unfortunately every new release immediately triggers a few bugfixes:
Bugfix to nmr.F: ) One call to SETDIJ_AVEC_ should have been to SETDIJ_AVEC_ONE_CENTER
Bugfix to us.F: ) An END SUBROUTINE SETDIJ_AVEC_ should have been END SUBROUTINE SETDIJ_AVEC_ONE_CENTER
Bugfix to david_inner.F: ) Could not be compiled without scaLAPACK. Can be now, but will not work correctly [still heavily under development anyway].
We are very sorry for the inconvience.
K. Z. Rushchanskii, S. Kamba, V. Goian, P. Vaněk, M. Savinov, J. Prokleška, D. Nuzhnyy, K. Knížek, F. Laufek, S. Eckel, S. K. Lamoreaux, A. O. Sushkov, M. Ležaić, and N. A. Spaldin
Nature Materials 9, 649 (2010).
We describe the first-principles design and subsequent synthesis of a new material with the specific functionalities required for a solid-state-based search for the permanent electric dipole moment of the electron. We show computationally that perovskite-structure europium barium titanate should exhibit the required large and pressure-dependent ferroelectric polarization, local magnetic moments and absence of magnetic ordering at liquid-helium temperature. Subsequent synthesis and characterization of Eu0.5Ba0.5TiO3 ceramics confirm the predicted desirable properties.
Accurate Bulk Properties from Approximate Many-Body Techniques Judith Harl and Georg Kresse
Phys. Rev. Lett. 103, 056401 (2009)
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
M. Shishkin, M. Marsman, and G. Kresse
Phys. Rev. Lett. 99, 246403 (2007)
Screened hybrid density functionals applied to solids J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, J. G. Ángyán
J. Chem. Phys. 124, 154709 (2006), and erratum: J. Chem. Phys. 125, 249901 (2006)
Linear optical properties in the projector-augmented wave methodology M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt
Phys. Rev. B 73, 045112 (2006)
The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set J. Paier, R. Hirschl, M. Marsman, G. Kresse
J. Chem. Phys. 122, 234102 (2005)
From ultrasoft pseudopotentials to the projector augmented-wave method G. Kresse, D. Joubert
Phys. Rev. B 59, 1758–1775 (1999)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. G. Kresse, J. Furthmüller
Phys. Rev. B 54, 11169–11186 (1996)
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. G. Kresse, J. Furthmüller
Computational Materials Science, Volume 6, Issue 1, July 1996, Pages 15-50
Projector augmented-wave method P. E. Blöchl
Phys. Rev. B 50, 17953–17979 (1994)