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<DIV><FONT face=Arial size=2>Dear WIEN users,<BR><BR>
I have still a question concerning the calculation of YBO3
for which core leakage on B atom cannot be avoided by raising the radii of
the </FONT><FONT size=2><FONT face=Arial>MT-sphere since NN B-B
distance is only of 1.03502 A. This forces to use the following RMT :
0.97 au for B; 1.20 au for O and 2.31 au for Y. </FONT></FONT></DIV>
<DIV> </DIV>
<DIV>I would like to add extra LO in the case.in1 file in order to avoid the
core charge leakage. However, in case.scf1, there are no data concerning B atom
: </DIV>
<DIV> </DIV>
<DIV><U>File ybo3.scf1</U>: </DIV>
<DIV> </DIV>
<DIV>ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O
4f<BR> OVERALL ENERGY
PARAMETER IS
0.3000<BR> OVERALL BASIS
SET ON ATOM IS LAPW<BR> E(
0)= -1.5500 E(BOTTOM)= -4.240
E(TOP)=
-200.000<BR>
APW+lo<BR> E(
0)=
0.3000<BR>
LOCAL ORBITAL<BR> E(
1)=
0.3000<BR>
APW+lo</DIV>
<DIV> </DIV>
<DIV> ATOMIC SPHERE
DEPENDENT PARAMETERS FOR ATOM O
6h<BR> OVERALL ENERGY
PARAMETER IS
0.3000<BR> OVERALL BASIS
SET ON ATOM IS LAPW<BR> E(
0)= -1.7900 E(BOTTOM)= -5.310
E(TOP)=
1.730<BR>
APW+lo<BR> E(
0)=
0.3000<BR>
LOCAL ORBITAL<BR> E(
1)=
0.3000<BR>
APW+lo</DIV>
<DIV> </DIV>
<DIV> ATOMIC SPHERE
DEPENDENT PARAMETERS FOR ATOM Y
2b<BR> OVERALL ENERGY
PARAMETER IS
0.3000<BR> OVERALL BASIS
SET ON ATOM IS LAPW<BR> E(
0)=
0.3000<BR>
APW+lo</DIV>
<DIV> </DIV>
<DIV><U>File ybo3.in1</U>: </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>WFFIL (WFPRI, SUPWF)<BR>
6.00 10 4 (R-MT*K-MAX; MAX
L IN WF, V-NMT<BR> 0.30 3
0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)<BR> 0 -1.55 0.010 CONT
1<BR> 0 0.30 0.000 CONT
1 (O atom)<BR> 1
0.30 0.000 CONT 1<BR> 0.30
3 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global APW/LAPW)<BR> 0
-1.55 0.010 CONT 1<BR> 0
0.30 0.000 CONT
1 (O
atom)<BR> 1 0.30 0.000 CONT
1<BR> 0.30 5 0
(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)<BR> 0 0.30 0.000
CONT 1<BR> 0 -3.23 0.005 STOP
1<BR> 1 -1.73 0.010 CONT
1 (Y
atom)<BR> 1 0.30 0.000 CONT
1<BR> 2 0.30 0.010 CONT
1<BR> 0.30 2 0
(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)<BR> 0 0.30 0.000
CONT 1<BR> 1 0.30 0.000
CONT 1 (B atom)<BR>K-VECTORS FROM
UNIT:4 -7.0
1.5 emin/emax window</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Can I improve by adding LO for the s and p band of B atom with the default
energy El = 0.3 , which is usually taken for bands which are not too localized
in energy ? </DIV>
<DIV> </DIV>
<DIV> <FONT face=Arial size=2>Best regards,</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Christine Frayret</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>ICMCB-CNRS<BR>87, Av. Dr. A. Schweitzer<BR>33608 Pessac Cedex -
France<BR>Tél. 33 (0) 540002657<BR>Fax 33 (0) 540002761</DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV></FONT></DIV>
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