Text Size
Tuesday, May 21, 2013
Filter

  • ViCOM Winter school

    On behalf of the Vienna Computational Materials Laboratory, we would like to draw your attention to the:

    Winter School "Phase stability and phase transitions in soft and hard materials" to be held February 25-March 1, 2013, in St. Christoph am Arlberg in Austria.

    N.B.: beware, this is NOT a VASP workshop!

  • NEW RELEASE: VASP.5.3.2

    A new release of VASP, version 5.3.2.13Sep2012, is available for download now (for all holders of a valid "VASP.5.2" license)!

    P.S.: Some users have experienced download problems with the Internet Explorer (specifically with the japanese version of IE8). If you run into this problem please try another browser (firefox 3.0, Chrome, etc etc).

  • Summerschool: bandstructure meets many-body theory

    Karsten Held and Georg Kresse are organizing a summer school, Sept. 18-22 2012 in Vienna.

    *Application deadline May 31st*

    More information is available at:

    http://www.sfb-vicom.at/summer-schools

  • Bugfix: accumulated fixes for vasp.5.2.12

    An updated version of VASP.5.2.12 (dated 11Nov2011) is available from the download portal and ftp server.

  • NEW RELEASE: VASP.5.2.12

    A new release of VASP, version 5.2.12.26May2011, is available for download now!

    P.S.: Some users have experienced download problems with the Internet Explorer (specifically with the japanese version of IE8). If you run into this problem please try another browser (firefox 3.0, Chrome, etc etc).

  • Bugfix: use of empty spheres, et al.

    The use of empty spheres was broken, is fixed now.

  • Bugfix: VASP.5.2.11 on IBM

    Compiling with the xlf compiler (version 12.1.0.9) and running on an IBM SP6 revealed several bugs (unbelievable what the ifort compiler is able to swallow and still produce running code).

    N.B.: We recommend this update to all users, not only those using the xlf compiler.

  • Bugfix: in vdwforcefield.F

    2010-12-17

    Bugfix to vdwforcefield.F:
      ) C6 and R0 parameters can be defined per type of atoms in the POSCAR file. Previously they could be defined only per element.

     

  • Bugfix: in VASP.5.2.11

    2010-12-09

    Bugfix to mlwf.F:
      ) Projections were calculated incorrectly in the noncollinear case.

     

    2010-12-10

    Bugfix to vdwforcefield.F:
      ) A workaround so that Grimme's method works for Xe POTCAR files wrongly labelled "X".

     

    Corrected mistakes in makefile.ibm_hlrn and makefile.ibm_hlrn-serial

     

  • Bugfix: in VASP.5.2.11

    Unfortunately every new release immediately triggers a few bugfixes:

    2010-12-01

    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.

  • NEW RELEASE: VASP.5.2.11

    A new release of VASP, version 5.2.11, is available for download now!

    P.S.: Some users have experienced download problems with the Internet Explorer (specifically with the japanese version of IE8). If you run into this problem please try another browser (firefox 3.0, Chrome, etc etc).

  • Intrinsic magnetism at Silicon surfaces

    Intrinsic magnetism at silicon surfaces

    Steven C. Erwin and F. J. Himpsel

    Nature Communications 1, Article Number: 58

  • ACFDT surface and adsorption energies

    Accurate surface and adsorption energies from many-body perturbation theory

    L. Schimka, J. Harl, A. Stroppa, A. Grüneis, M. Marsman, F. Mittendorfer, and G. Kresse

    Nature Materials 9, 741 (2010).

  • Bugfix: LORBIT=2, incorrect phase factors

    A bug was fixed in sphpro.F: for LORBIT=2 the phase factors were not correctly calculated.

  • Bugfix: QIJ not deallocated in AUGCHG (aedens.F)

    The array QIJ is allocated but not deallocated in subroutine AUGCHG in aedens.F.

    Change line 617 in aedens.F from:

    DEALLOCATE(DIST,DEP,SUM,YLM,NLI,XS,YS,ZS)

    to

    DEALLOCATE(DIST,DEP,SUM,YLM,NLI,QIJ,XS,YS,ZS)

    or download the src files.

  • NEW RELEASE: VASP.5.2.8

    A new release, VASP.5.2.8, is available for download now!

  • GW quasiparticle energies

    Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections

    M. Shishkin, M. Marsman, and G. Kresse

    Phys. Rev. Lett. 99, 246403 (2007).

  • ACFDT total energies in the RPA

    Accurate Bulk Properties from Approximate Many-Body Techniques

    Judith Harl and Georg Kresse

    Phys. Rev. Lett. 103, 056401 (2009).

  • Linear response in the PAW

    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).

  • HSE hybrid functional

    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).

  • PBE0 hybrid functional

    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).

  • PAW paper II

    From ultrasoft pseudopotentials to the projector augmented-wave method

    G. Kresse, D. Joubert

    Phys. Rev. B 59, 1758–1775 (1999).

  • PAW paper I

    Projector augmented-wave method

    P. E. Blöchl

    Phys. Rev. B 50, 17953–17979 (1994).

  • VASP methodology paper I

    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.

  • VASP methodology paper II

    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).