Download USER's MANUAL - Max-Planck

The information below contains the set-up for using the Ewald method to sum up the structure
constants. Minim differences between tail energies and the poles of free-electron Green function show
how far is the singularity on the real axe. Note that when using the positive κ2 a small imaginary
part (approximately 0.03 Ry) must be placed to avoid this singularity.
For the screening LMTOs in the real space (option LMTO=rSpace), another program scrcon.f is
used and another output is produced.
11.12
Finding Full Potential
The self-consistency is controlled by the program SCF1 (see source file scf1.f). At the beginning of
each iteration, first, the full potential is calculated. As a result, the table below is produced in the
OUTFILE. It should be noted that the boundary values of potential, V (S), are given with respect
to the “vacuum zero”, i.e.,to the energy zero of the atomic program. Once the average V (S) is
found, energy zero is put there, and since that the items ”Average potential in the interstitial region”,
Kappa’s and band energies are given with respect to it. It is recommended to adjust the MT-radii in
such a way as to make, if it is possible, the boundary potential values V (S) above not very different
for different atoms. The V and P values stand for the potential and pseudopotential while RO and
PD values denote density and pseudodensity. M(S) is the magnetic moment within the MT-sphere,
PM(S) is the pseudomagnetic moment (has no physical meaning. Notation S is for the sphere while 0
is for the atom origin.
***** FullPOT started ; CPU :
98.360
; CUR/MAX mem.(Mb):
Input data for Ni1
in the position
1 ------->
V-up(S)= -.5894001
| RO-up(S)= .2238512E-01
P-up(S)= -.3404617
| PD-up(S)= .2244590E-01
P-up(0)= -10.00800
| PD-up(0)= .9727026E-01
V-dn(S)= -.8940006E-01 | RO-dn(S)= .2238512E-01
P-dn(S)= -.3404617
| PD-dn(S)= .2244590E-01
P-dn(0)= -10.00800
| PD-dn(0)= .9727026E-01
M(S)= .0000000E+00 |
PM(S)= .0000000E+00
Input data for Ni2
in the position
2 ------->
V-up(S)= -.8940006E-01 | RO-up(S)= .2238512E-01
P-up(S)= -.3404617
| PD-up(S)= .2244590E-01
P-up(0)= -10.00800
| PD-up(0)= .9727026E-01
V-dn(S)= -.5894001
| RO-dn(S)= .2238512E-01
P-dn(S)= -.3404617
| PD-dn(S)= .2244590E-01
P-dn(0)= -10.00800
| PD-dn(0)= .9727026E-01
M(S)= .0000000E+00 |
PM(S)= .0000000E+00
Input data for O
in the position
3 ------->
V-up(S)= -.4396388
| RO-up(S)= .3139612E-01
P-up(S)= -.4345041
| PD-up(S)= .3147958E-01
P-up(0)= -8.940579
| PD-up(0)= .2100194
V-dn(S)= -.4396388
| RO-dn(S)= .3139612E-01
P-dn(S)= -.4345041
| PD-dn(S)= .3147958E-01
P-dn(0)= -8.940579
| PD-dn(0)= .2100194
M(S)= .0000000E+00 |
PM(S)= .0000000E+00
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