No subject


Fri Jul 24 13:42:27 CEST 2009


double the unit cell in z direction and again compute U ,I get three differ=
ent value for Ti atoms.(U=3D5.63,5.46,5.70).
Why these values are not same . what is the main reason? Does it in numeric=
al variation errors?
ANother question:
When we perturb D level by alpha, it give rise to change in d occupancy . I=
s it correct that if we impose negative alpha , the occupation becomes less=
 than initial state .?
for Ti isolated atom for apha=3D0.1=A0 tr[ns(na)] after first-iteration equ=
al to the 0.002 and at the end of calculation is 2.327 while we know that f=
or Ti,=A0 tr[ns(na)] =3D2.000. Does it seems to be correct.?

=A0=A0=A0=A0 Number of iteration with fixed ns =3D=A0 0
=A0=A0=A0=A0 Starting ns and Hubbard U :
=A0enter write_ns
U( 1) =3D=A0 0.0000
alpha( 1) =3D=A0 0.1000
atom=A0 1=A0=A0 Tr[ns(na)]=3D=A0=A0 2.0000000
atom=A0 1=A0 spin=A0 1
eigenvalues:=A0 0.4000000 0.4000000 0.4000000 0.4000000 0.4000000
=A0eigenvectors
=A01=A0=A0 1.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000
=A02=A0=A0 0.0000000=A0 1.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000
=A03=A0=A0 0.0000000=A0 0.0000000=A0 1.0000000=A0 0.0000000=A0 0.0000000
=A04=A0=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 1.0000000=A0 0.0000000
=A05=A0=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 1.0000000
=A0occupations
=A00.400=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.400=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.400=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.400=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.400
atom=A0 1=A0 spin=A0 2
eigenvalues:=A0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
=A0eigenvectors
=A01=A0=A0 1.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000
=A02=A0=A0 0.0000000=A0 1.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000
=A03=A0=A0 0.0000000=A0 0.0000000=A0 1.0000000=A0 0.0000000=A0 0.0000000
=A04=A0=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 1.0000000=A0 0.0000000
=A05=A0=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 0.0000000=A0 1.0000000
=A0occupations
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
nsum =3D=A0=A0 2.0000000
=A0exit write_ns
=A0Atomic wfc used for LDA+U Projector are NOT orthogonalized
=A0=A0=A0=A0 Starting wfc are=A0=A0=A0 9 atomic +=A0=A0=A0 1 random wfc

=A0=A0=A0=A0 total cpu time spent up to now is=A0=A0=A0=A0 13.34 secs

=A0=A0=A0=A0 per-process dynamical memory:=A0=A0 326.3 Mb

=A0=A0=A0=A0 Self-consistent Calculation

=A0=A0=A0=A0 iteration #=A0 1=A0=A0=A0=A0 ecut=3D=A0=A0=A0 45.00 Ry=A0=A0=
=A0=A0 beta=3D0.70
=A0=A0=A0=A0 CG style diagonalization
=A0=A0=A0=A0 c_bands:=A0 3 eigenvalues not converged
=A0=A0=A0=A0 c_bands:=A0 2 eigenvalues not converged
=A0=A0=A0=A0 ethr =3D=A0 1.00E-12,=A0 avg # of iterations =3D 40.4
=A0enter write_ns
U( 1) =3D=A0 0.0000
alpha( 1) =3D=A0 0.1000
atom=A0 1=A0=A0 Tr[ns(na)]=3D=A0=A0 0.0021401
atom=A0 1=A0 spin=A0 1
eigenvalues:=A0 0.0000001 0.0000001 0.0000001 0.0009883 0.0009883
=A0eigenvectors
=A01=A0=A0 0.0000000 -0.8803392 -0.4743427=A0 0.0000000=A0 0.0013927
=A02=A0=A0 0.0000000 -0.4743432=A0 0.8803400=A0 0.0000000 -0.0000040
=A03=A0=A0 0.0000000=A0 0.0012242=A0 0.0006642=A0 0.0000000=A0 0.9999990
=A04=A0 -0.8886820=A0 0.0000000=A0 0.0000000 -0.4585240=A0 0.0000000
=A05=A0=A0 0.4585240=A0 0.0000000=A0 0.0000000 -0.8886820=A0 0.0000000
=A0occupations
=A00.001=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.001=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.000
---------------------------------- and end of the file is=20
:
=A0=A0=A0=A0 End of self-consistent calculation
=A0enter write_ns
U( 1) =3D=A0 0.0000
alpha( 1) =3D=A0 0.1000
atom=A0 1=A0=A0 Tr[ns(na)]=3D=A0=A0 2.3270531
atom=A0 1=A0 spin=A0 1
eigenvalues:=A0 0.1574294 0.1574294 0.1574294 0.9273825 0.9273825
=A0eigenvectors
=A01=A0=A0 0.0000000 -0.4359030 -0.7986559=A0 0.0000000=A0 0.4148945
=A02=A0=A0 0.0000000=A0 0.7269732 -0.0406891=A0 0.0000000=A0 0.6854592
=A03=A0=A0 0.0000000 -0.5305643=A0 0.6004109=A0 0.0000000=A0 0.5983379
=A04=A0 -0.9258933=A0 0.0000000=A0 0.0000000 -0.3777851=A0 0.0000000
=A05=A0=A0 0.3777851=A0 0.0000000=A0 0.0000000 -0.9258933=A0 0.0000000
=A0occupations
=A00.927=A0 0.000=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.157=A0 0.000=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.157=A0 0.000=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.927=A0 0.000
=A00.000=A0 0.000=A0 0.000=A0 0.000=A0 0.157


Thanks a lot
Ali Kazempour
=0APhysics department, Isfahan University of Technology
=0A84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733
=0AFax: +98 311 391 2376      Tel-2:  +98 311 391 2375=0A=0A=0A      
--0-576403044-1248884560=:51951
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><br>Dear all<br><br>From Linear response calc=
ulation ,I get for TiO2 bulk U=3D5.73, But when I double the unit cell in z=
 direction and again compute U ,I get three different value for Ti atoms.(U=
=3D5.63,5.46,5.70).<br>Why these values are not same . what is the main rea=
son? Does it in numerical variation errors?<br>ANother question:<br>When we=
 perturb D level by alpha, it give rise to change in d occupancy . Is it co=
rrect that if we impose negative alpha , the occupation becomes less than i=
nitial state .?<br>for Ti isolated atom for apha=3D0.1&nbsp; tr[ns(na)] aft=
er first-iteration equal to the 0.002 and at the end of calculation is 2.32=
7 while we know that for Ti,&nbsp; tr[ns(na)] =3D2.000. Does it seems to be=
 correct.?<br><br>&nbsp;&nbsp;&nbsp;&nbsp; Number of iteration with fixed n=
s =3D&nbsp; 0<br>&nbsp;&nbsp;&nbsp;&nbsp; Starting ns and Hubbard U :<br>&n=
bsp;enter
 write_ns<br>U( 1) =3D&nbsp; 0.0000<br>alpha( 1) =3D&nbsp; 0.1000<br>atom&n=
bsp; 1&nbsp;&nbsp; Tr[ns(na)]=3D&nbsp;&nbsp; 2.0000000<br>atom&nbsp; 1&nbsp=
; spin&nbsp; 1<br>eigenvalues:&nbsp; 0.4000000 0.4000000 0.4000000 0.400000=
0 0.4000000<br>&nbsp;eigenvectors<br>&nbsp;1&nbsp;&nbsp; 1.0000000&nbsp; 0.=
0000000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 0.0000000<br>&nbsp;2&nbsp;&nb=
sp; 0.0000000&nbsp; 1.0000000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 0.00000=
00<br>&nbsp;3&nbsp;&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 1.0000000&nbsp; 0=
.0000000&nbsp; 0.0000000<br>&nbsp;4&nbsp;&nbsp; 0.0000000&nbsp; 0.0000000&n=
bsp; 0.0000000&nbsp; 1.0000000&nbsp; 0.0000000<br>&nbsp;5&nbsp;&nbsp; 0.000=
0000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 1.0000000<br>&nb=
sp;occupations<br>&nbsp;0.400&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.0=
00<br>&nbsp;0.000&nbsp; 0.400&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000<br>&nbsp;=
0.000&nbsp; 0.000&nbsp; 0.400&nbsp; 0.000&nbsp; 0.000<br>&nbsp;0.000&nbsp;
 0.000&nbsp; 0.000&nbsp; 0.400&nbsp; 0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp;=
 0.000&nbsp; 0.000&nbsp; 0.400<br>atom&nbsp; 1&nbsp; spin&nbsp; 2<br>eigenv=
alues:&nbsp; 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000<br>&nbsp;eig=
envectors<br>&nbsp;1&nbsp;&nbsp; 1.0000000&nbsp; 0.0000000&nbsp; 0.0000000&=
nbsp; 0.0000000&nbsp; 0.0000000<br>&nbsp;2&nbsp;&nbsp; 0.0000000&nbsp; 1.00=
00000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 0.0000000<br>&nbsp;3&nbsp;&nbsp=
; 0.0000000&nbsp; 0.0000000&nbsp; 1.0000000&nbsp; 0.0000000&nbsp; 0.0000000=
<br>&nbsp;4&nbsp;&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 0.0000000&nbsp; 1.0=
000000&nbsp; 0.0000000<br>&nbsp;5&nbsp;&nbsp; 0.0000000&nbsp; 0.0000000&nbs=
p; 0.0000000&nbsp; 0.0000000&nbsp; 1.0000000<br>&nbsp;occupations<br>&nbsp;=
0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000<br>&nbsp;0.000&nbsp; =
0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp; =
0.000&nbsp; 0.000&nbsp; 0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp;
 0.000&nbsp; 0.000&nbsp; 0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp; 0.000&nbsp;=
 0.000&nbsp; 0.000<br>nsum =3D&nbsp;&nbsp; 2.0000000<br>&nbsp;exit write_ns=
<br>&nbsp;Atomic wfc used for LDA+U Projector are NOT orthogonalized<br>&nb=
sp;&nbsp;&nbsp;&nbsp; Starting wfc are&nbsp;&nbsp;&nbsp; 9 atomic +&nbsp;&n=
bsp;&nbsp; 1 random wfc<br><br>&nbsp;&nbsp;&nbsp;&nbsp; total cpu time spen=
t up to now is&nbsp;&nbsp;&nbsp;&nbsp; 13.34 secs<br><br>&nbsp;&nbsp;&nbsp;=
&nbsp; per-process dynamical memory:&nbsp;&nbsp; 326.3 Mb<br><br>&nbsp;&nbs=
p;&nbsp;&nbsp; Self-consistent Calculation<br><br>&nbsp;&nbsp;&nbsp;&nbsp; =
iteration #&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp; ecut=3D&nbsp;&nbsp;&nbsp; 45.00=
 Ry&nbsp;&nbsp;&nbsp;&nbsp; beta=3D0.70<br>&nbsp;&nbsp;&nbsp;&nbsp; CG styl=
e diagonalization<br>&nbsp;&nbsp;&nbsp;&nbsp; c_bands:&nbsp; 3 eigenvalues =
not converged<br>&nbsp;&nbsp;&nbsp;&nbsp; c_bands:&nbsp; 2 eigenvalues not =
converged<br>&nbsp;&nbsp;&nbsp;&nbsp; ethr =3D&nbsp; 1.00E-12,&nbsp; avg #
 of iterations =3D 40.4<br>&nbsp;enter write_ns<br>U( 1) =3D&nbsp; 0.0000<b=
r>alpha( 1) =3D&nbsp; 0.1000<br>atom&nbsp; 1&nbsp;&nbsp; Tr[ns(na)]=3D&nbsp=
;&nbsp; 0.0021401<br>atom&nbsp; 1&nbsp; spin&nbsp; 1<br>eigenvalues:&nbsp; =
0.0000001 0.0000001 0.0000001 0.0009883 0.0009883<br>&nbsp;eigenvectors<br>=
&nbsp;1&nbsp;&nbsp; 0.0000000 -0.8803392 -0.4743427&nbsp; 0.0000000&nbsp; 0=
.0013927<br>&nbsp;2&nbsp;&nbsp; 0.0000000 -0.4743432&nbsp; 0.8803400&nbsp; =
0.0000000 -0.0000040<br>&nbsp;3&nbsp;&nbsp; 0.0000000&nbsp; 0.0012242&nbsp;=
 0.0006642&nbsp; 0.0000000&nbsp; 0.9999990<br>&nbsp;4&nbsp; -0.8886820&nbsp=
; 0.0000000&nbsp; 0.0000000 -0.4585240&nbsp; 0.0000000<br>&nbsp;5&nbsp;&nbs=
p; 0.4585240&nbsp; 0.0000000&nbsp; 0.0000000 -0.8886820&nbsp; 0.0000000<br>=
&nbsp;occupations<br>&nbsp;0.001&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000&nbsp; =
0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000<br>&nb=
sp;0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000&nbsp;
 0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.001&nbsp; 0.000<br>&n=
bsp;0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000<br>--------------=
-------------------- and end of the file is <br>:<br>&nbsp;&nbsp;&nbsp;&nbs=
p; End of self-consistent calculation<br>&nbsp;enter write_ns<br>U( 1) =3D&=
nbsp; 0.0000<br>alpha( 1) =3D&nbsp; 0.1000<br>atom&nbsp; 1&nbsp;&nbsp; Tr[n=
s(na)]=3D&nbsp;&nbsp; 2.3270531<br>atom&nbsp; 1&nbsp; spin&nbsp; 1<br>eigen=
values:&nbsp; 0.1574294 0.1574294 0.1574294 0.9273825 0.9273825<br>&nbsp;ei=
genvectors<br>&nbsp;1&nbsp;&nbsp; 0.0000000 -0.4359030 -0.7986559&nbsp; 0.0=
000000&nbsp; 0.4148945<br>&nbsp;2&nbsp;&nbsp; 0.0000000&nbsp; 0.7269732 -0.=
0406891&nbsp; 0.0000000&nbsp; 0.6854592<br>&nbsp;3&nbsp;&nbsp; 0.0000000 -0=
.5305643&nbsp; 0.6004109&nbsp; 0.0000000&nbsp; 0.5983379<br>&nbsp;4&nbsp; -=
0.9258933&nbsp; 0.0000000&nbsp; 0.0000000 -0.3777851&nbsp; 0.0000000<br>&nb=
sp;5&nbsp;&nbsp; 0.3777851&nbsp; 0.0000000&nbsp; 0.0000000
 -0.9258933&nbsp; 0.0000000<br>&nbsp;occupations<br>&nbsp;0.927&nbsp; 0.000=
&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000<br>&nbsp;0.000&nbsp; 0.157&nbsp; 0.000=
&nbsp; 0.000&nbsp; 0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp; 0.157&nbsp; 0.000=
&nbsp; 0.000<br>&nbsp;0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.927&nbsp; 0.000=
<br>&nbsp;0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.000&nbsp; 0.157<br><br><br>=
Thanks a lot<br>Ali Kazempour<br>=0APhysics department, Isfahan University =
of Technology<br>=0A84156 Isfahan, Iran.            Tel-1:  +98 311 391 373=
3<br>=0AFax: +98 311 391 2376      Tel-2:  +98 311 391 2375</td></tr></tabl=
e><br>=0A=0A=0A=0A      
--0-576403044-1248884560=:51951--


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