Generated using Vanderbilt code, version 7 3 4
Author: unknown Generation date: 4 3 5
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calculation
1.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
2S 2 0 2.00 10.00000000000 1.10000000000 -0.99904802885
2P 2 1 2.00 10.00000000000 1.10000000000 -0.38398559892
***** C_VDB_BLYP.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: <Element>_VDB_<DFT>[_(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 <axel.kohlmeyer@theochem.ruhr-uni-bochum.de>
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Au_VDB_PBE.UPF Konopka, unpublished.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/