***** B_VDB_PBE_NLCC.UPF ***** from CPMD =============================================================== The following pseudopotentials were created with version 7.3.4-3 of the pseudopotential creation code from http://www.physics.rutgers.edu/~dhv/uspp/ since the pseudopotential code seems to be sensitive to numerical precision occasionally it was compiled only with moderate optimization and flags to improve numerical precision. the code was compiled on redhat 7.x using the intel fortran compiler version 8.1-23 using the flags: '-O -mp -pc80 -arch pn3 -tune pn3' conversion to UPF format from binary .uspp files with uspp2upf.x taken from PWScf-v2.1cvs-20050304. the pseudopotentials are all in text-mode and can be read in directly with recent CPMD version using the FORMATTED flag. if you still prefer binary pseudopotential files (or have to use them), you can use the reform utility from http://www.physics.rutgers.edu/~dhv/uspp/uspp-735/Utils/reform.f Naming convention: _VDB_[_(SEMI|NLCC)].UPF SEMI indicates inclusion of semi-core states in the valence. NLCC indicates the use of non-linear core correction. Note: GGA=PW91 LDA=PZ the 'adapted' pseudopotentials were done by re-creating the pseudopotential with the same parameters from an all-electron calculation with a different functional. There were no additional tests done for them. Use at your own risk. Please test pseudopotentials befor use. Recommended plane wave cutoff is 20-40ry (most are optimized for 25ry). 04/07/2005. Axel Kohlmeyer Pseudopotential: Remarks: Al_VDB_GGA_NLCC.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/013-Al/013-Al-gpw-n-campos/ Al_VDB_BLYP_NLCC.UPF adapted from the pseudopotential above Al_VDB_BP_NLCC.UPF adapted from the pseudopotential above Al_VDB_PBE_NLCC.UPF adapted from the pseudopotential above Au_VDB_PBE.UPF Konopka, unpublished. Au_VDB_BLYP.UPF adapted from the pseudopotential above Au_VDB_BP.UPF adapted from the pseudopotential above Au_VDB_GGA.UPF adapted from the pseudopotential above Au_VDB_LDA.UPF adapted from the pseudopotential above B_VDB_GGA_NLCC.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/005-B/005-B-gpw-n-campos/ B_VDB_BLYP_NLCC.UPF adapted from the pseudopotential above B_VDB_BP_NLCC.UPF adapted from the pseudopotential above B_VDB_PBE_NLCC.UPF adapted from the pseudopotential above Cu_VDB_PBE_NLCC.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/029-Cu/029-Cu-gpbe-n-bm/ Cu_VDB_BP_NLCC.UPF adapted from the pseudopotential above Cu_VDB_GGA_NLCC.UPF adapted from the pseudopotential above Cu_VDB_LDA_NLCC.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/029-Cu/029-Cu-ca-n-bm/ C_VDB_PBE.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/006-C/006-C-gpbe--bm/ C_VDB_BLYP.UPF adapted from the pseudopotential above C_VDB_BP.UPF adapted from the pseudopotential above C_VDB_GGA.UPF adapted from the pseudopotential above C_VDB_LDA.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/006-C/006-C-ca--bm/ Fe_VDB_PBE_SEMI.UPF http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/026-Fe/026-Fe-gpbe-sp-bm/ Fe_VDB_BLYP_SEMI.UPF adapted from the pseudopotential above Fe_VDB_BP_SEMI.UPF adapted from the pseudopotential above Fe_VDB_GGA_SEMI.UPF adapted from the pseudopotential above Fe_VDB_LDA_SEMI.UPF adapted from the pseudopotential above H_VDB_PBE.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/001-H/001-H-gpbe--bm/ H_VDB_BLYP.UPF adapted from the pseudopotential above H_VDB_BP.UPF adapted from the pseudopotential above H_VDB_GGA.UPF adapted from the pseudopotential above H_VDB_LDA.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/001-H/001-H-ca--bm/ N_VDB_PBE.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/007-N/007-N-gpbe--bm/ N_VDB_BLYP.UPF adapted from the pseudopotential above N_VDB_BP.UPF adapted from the pseudopotential above N_VDB_GGA.UPF adapted from the pseudopotential above N_VDB_LDA.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/007-N/007-N-ca--bm/ O_VDB_PBE.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/008-O/008-O-gpbe--bm/ additionally rc has been changed from 1.1 to 1.2. for l=0 and l=1 O_VDB_BLYP.UPF adapted from the pseudopotential above O_VDB_BP.UPF adapted from the pseudopotential above O_VDB_GGA.UPF adapted from the pseudopotential above O_VDB_LDA.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/008-O/008-O-ca--bm/ additionally rc has been changed from 1.1 to 1.2. for l=0 and l=1 P_VDB_GGA.UPF B. Meyer, based on http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/015-P/015-P-gpw-n-campos/ P_VDB_BLYP.UPF adapted from the pseudopotential above P_VDB_BP.UPF adapted from the pseudopotential above P_VDB_LDA.UPF adapted from the pseudopotential above P_VDB_PBE.UPF adapted from the pseudopotential above S_VDB_PBE.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/016-S/016-S-gpbe--bm/ S_VDB_BLYP.UPF adapted from the pseudopotential above S_VDB_BP.UPF adapted from the pseudopotential above S_VDB_GGA.UPF adapted from the pseudopotential above S_VDB_LDA.UPF adapted from the pseudopotential above Zn_VDB_PBE.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/030-Zn/030-Zn-gpbe--bm/ Zn_VDB_BLYP.UPF adapted from the pseudopotential above Zn_VDB_BP.UPF adapted from the pseudopotential above Zn_VDB_GGA.UPF adapted from the pseudopotential above Zn_VDB_LDA.UPF see http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/030-Zn/030-Zn-ca--bm/