NEW RELEASE: PAW datasets v.54!

After long and careful consideration we have decided to release a new set of POTCAR files (version 54) covering the periodic table.

You will find the new potentials on the download-portal.

Cheers, The VASP team.

UPDATES since 6Aug12 release
=============================
30.11.2012 V_sv_GW updated 3rd p projector moved to 7 eV since old potential failed at large ENCUT
01.02.2013 Pd_sv_GW included in the distribution
15.03.2013 Ge_d_GW updated s partial waves: are now normconserving better agreement with Ge_sv_GW
15.03.2013 Ga_d_GW updated s partial waves: are now normconserving better agreement with Ga_sv_GW
15.03.2013 In_d_GW updated s partial waves almost normconserving, f scattering included
15.03.2013 Sn_d_GW updated s partial waves almost normconserving, f scattering included
15.03.2013 Sb_d_GW updated s partial waves almost normconserving
15.03.2013 Cd_pv_GW removed (bad performance)
15.03.2013 Cd_sv_GW new reasonably soft GW potential (320 eV)
19.03.2013 Si_GW_new s partial waves almost normconserving better agreement with Si_sv_GW
23.05.2013 C_h_GW commited, almost normconserving partial waves
03.07.2013 N_h_GW commited, almost normconserving partial waves, s energies changed
23.05.2013 O_h_GW commited, almost normconserving partial waves
03.07.2013 F_h_GW commited, almost normconserving partial waves, s energies changed
31.05.2013 F_h updated, smaller s core radius
19.06.2013 Rh_sv_GW updated: third p projector at low energies
21.08.2013 Kr_GW updated, improved s NC, d projectors (previous potential had s ghoststates at high energy)
21.08.2013 Ar_GW updated, improved s NC
21.08.2013 Ne_GW updated, smaller p core radius (improved NC)
13.09.2013 Au_pv_GW removed (unreliable DFT lattice constants)
13.09.2013 Au_sv_GW added  (2 p core projectors)
13.09.2013 Cu_pv_GW removed (unreliable DFT lattice constants)
13.09.2013 Cu_sv_GW added  (2 p core projectors)
22.11.2013 In_sv_GW revised, d core radius made smaller
22.11.2013 Sn_sv_GW created
22.11.2013 Sb_sv_GW created
22.11.2013 Te_sv_GW created
22.11.2013 Cd_sv_GW d core radius decreased to 2.0, s almost NC
25.11.2013 Ga_pv_GW removed (instead new Ga_sv_GW should be used, see below)
05.12.2013 Y_sv_GW Zr_sv_GW Nb_sv_GW Mo_sv_GW Tc_sv_GW Ru_sv_GW Rh_sv_GW Pd_sv_GW Ag_sv_GW
           d core radius decreased to 2.0, s almost NC
           old potentials are available in _old
05.12.2013 Sc_sv_GW Ti_sv_GW V_sv_GW Cr_sv_GW Mn_sv_GW Fe_sv_GW Co_sv_GW Ni_sv_GW Cu_sv_GW Zn_sv_GW Ga_sv_GW Ge_sv_GW
           d core radius decreased to 1.9 a.u., s almost NC
           old potentials are available in _old
04.04.2014 Si_h potential added (s core shell is in valence)
04.04.2014 Pb_sv_GW generated (updated on 14.04.2014)
14.04.2014 Pb_d_GW smaller s core radius more f projectors
16.04.2014 Cd_sv_GW generated with more reasonable atomic configuration
16.04.2014 Hg_sv_GW generated
16.04.2014 Tl_d_GW Tl_sv_GW generated
16.04.2014 Bi_d_GW Bi_sv_GW generated
16.04.2014 Po_d_GW Po_sv_GW generated
16.04.2014 At_d_GW At_sv_GW generated
16.04.2014 Rn_d_GW Rn_sv_GW generated
16.04.2014 Ne_GW_new moved to Ne_GW (includes f non-locality)
17.04.2014 At_d removed (too small lattice constant used At_d_GW instead)
18.04.2014 Pt_pv_GW Rh_pv_GW Ru_pv_GW removed (unreliable DFT lattice constants)
20.05.2014 F_h_GW updated (smaller partial core radius)
21.11.2014 Sm potential updated (d ghoststate, no convergence)
16.01.2015 Hf_sv_GW, f projector places closer to vacuum level to improve f scattering
27.02.2015 Ne_GW_soft renamed to Ne_s_GW

26.04.2015 Ge_sv_GW updated (RPA convergence) 3rd s channel, 2nd f 6.0 Ry
11.05.2015 Na_sv_GW updated (smaller core radii but, harder)
22.05.2015 P_sv_GW_nc updated (smaller local core radius, 3rd p shifted down to 2.7 eV)
04.09.2015 W_sv generated, W_pv removed because of s ghoststate above E-fermi

Hybrid improper Ferroelectricity

Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework A. Stroppa, P. Barone, P. Jain, J. M. Perez-Mato, and S. Picozzi

Adv. Mater. 2013

On the basis of first-principles calculations, we design a novel Cr-based metal-organic framework to be both multiferroic and magnetoelectric. The compound shows a “double-hybrid” nature: it is a hybrid organic-inorganic compound and it shows hybrid improper ferroelectricity. Here, the coupling of non-polar distortions, such as Jahn-Teller pseudo-rotations and tilting, pave the way to a polar behavior, with the coupling being realized through hydrogen bonds.

NEW RELEASE: VASP.5.3.3

A new release of VASP, version 5.3.3.18Dec2012, 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).

NEW RELEASE: P4VASP 0.3.23

It has been quite some time since the last release, but now finally a new version of p4vasp is released!

P4vasp 0.3.23 contains several improvements and bug fixes:

  • Inverse Participation Ratio available in electronic applet.
  • Speed of MD can be set in Structure viewer/Control.
  • Numeric/Numarray support has been replaced by the NumPy support (including in the velocity autocorelation applet).
  • Bug in the Dielectric function has been fixed.

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

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

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

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

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:

Bugfix to nmr.F: ) One call to SETDIJAVEC should have been to SETDIJ_AVEC_ONE_CENTER

Bugfix to us.F: ) An END SUBROUTINE SETDIJAVEC 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.

A multiferroic material to search for the permanent electric dipole moment of the electron

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.