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vwr.Cd

example of atomic pseudopotential file file

 770  0  48   2.0    2   2.0   0.   0.  1
1 1 1 1 1 0
0.00000E+00 0.14768E+01 -.24940E+00 -.48211E+01 0.12601E+00 0.00000E+00 0.00000E+00 -.16570E+00 -.12387E+00
0.84172E-07 0.14768E+01 -.24940E+00 -.48211E+01 0.12601E+00 0.11883E-07 0.11131E-14 -.16570E+00 -.12387E+00
0.17004E-06 0.14768E+01 -.24940E+00 -.48211E+01 0.12601E+00 0.24005E-07 0.45429E-14 -.16570E+00 -.12387E+00
.............................
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0.18758E+02 -.10662E+00 -.10662E+00 -.10662E+00 0.61367E-08 0.38677E-06 0.13461E-03 0.00000E+00 0.00000E+00
0.19137E+02 -.10451E+00 -.10451E+00 -.10451E+00 0.39758E-08 0.27449E-06 0.10918E-03 0.00000E+00 0.00000E+00
0.19523E+02 -.10244E+00 -.10244E+00 -.10244E+00 0.25529E-08 0.19340E-06 0.88124E-04 0.00000E+00 0.00000E+00
0.19918E+02 -.10041E+00 -.10041E+00 -.10041E+00 0.16244E-08 0.13526E-06 0.70782E-04 0.00000E+00 0.00000E+00
************************************************************
Meaning of the above lines:
==========================
line 1: nrr,ic,izz,z,iloc,zs,zp,zd,iso:
nrr: the number of lines in this file.
ic: 0, no core correction
1, core correction
izz: the atomic number. Must match the izz in atom.config file. This
izz is not used by pescan; instead, the izz in pescan.input
file will be used.
z: the valence charge.
iloc: the local potential.
iloc=0, extra potential as the local potential.
iloc=1, s potential as the local potential
iloc=2, p potential as the local potential
iloc=3, d potential as the local potential
zs,zp,zd: the charge occupation for the s,p,d states.
iso: the iflag for spin-orbit coupling.
If iso=0, no spin-orbit coupling.
If iso=1, with spin-orbit coupling (it has vp_so and vd_so files).
line 2: is,ip,id,is1,ip1,id1
is=1, use s for the reference state.(only for LDA total energy calculc.)
ip=1, use p for the reference state.(only for LDA total energy calculc.)
id=1, use d for the reference state.(only for LDA total energy calculc.)
is1=1, use s for the atomic starting wavefunction (only for LDA total energy calculc.)
ip1=1, use p for the atomic starting wavefunction (only for LDA total energy calculc.)
id1=1, use d for the atomic starting wavefunction (only for LDA total energy calculc.)
line 3 (and subsequent lines):
r, vs,vp,vd,ws,wp,wd,[optional v_cor (if ic=1), v_loc (if iloc=0), vp_so,vd_so(if iso=1)].

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