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Sunday, October 22, 2017

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