No subject
Fri Jul 24 13:42:27 CEST 2009
I double the unit cell in z direction and again=0Acompute U ,I get three di=
fferent 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=0Awe perturb D level by alpha, it give rise to change in d occupancy .=
Is=0Ait correct that if we impose negative alpha , the occupation becomes=
=0Aless than initial state .?
for Ti isolated atom for apha=3D0.1=A0=0Atr[ns(na)] after first-iteration e=
qual to the 0.002 and at the end of=0Acalculation is 2.327 while we know th=
at for Ti,=A0 tr[ns(na)] =3D2.000.=0ADoes 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=0A 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=0A 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=0A 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 #=0A 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=0A 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=0A -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
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
--0-877763539-1248968263=:19544
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=0Abulk U=3D5.73, But when I double the unit cell in=
z direction and again=0Acompute U ,I get three different value for Ti atom=
s.(U=3D5.63,5.46,5.70).<br>Why these values are not same . what is the main=
reason? Does it in numerical variation errors?<br>ANother question:<br>Whe=
n=0Awe perturb D level by alpha, it give rise to change in d occupancy . Is=
=0Ait correct that if we impose negative alpha , the occupation becomes=0Al=
ess than initial state .?<br>for Ti isolated atom for apha=3D0.1 =0Atr=
[ns(na)] after first-iteration equal to the 0.002 and at the end of=0Acalcu=
lation is 2.327 while we know that for Ti, tr[ns(na)] =3D2.000.=0ADoe=
s it seems to be correct.?<br><br> Number of iterat=
ion with fixed ns =3D 0<br> Starting ns and H=
ubbard U :<br> enter=0A write_ns<br>U( 1) =3D 0.0000<br>alpha( 1=
) =3D 0.1000<br>atom 1 Tr[ns(na)]=3D 2.=
0000000<br>atom 1 spin 1<br>eigenvalues: 0.4000000 =
0.4000000 0.4000000 0.4000000 0.4000000<br> eigenvectors<br> 1&nb=
sp; 1.0000000 0.0000000 0.0000000 0.0000000 0=
.0000000<br> 2 0.0000000 1.0000000 0.0000000&n=
bsp; 0.0000000 0.0000000<br> 3 0.0000000 0.000=
0000 1.0000000 0.0000000 0.0000000<br> 4 =
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000<=
br> 5 0.0000000 0.0000000 0.0000000 0.00=
00000 1.0000000<br> occupations<br> 0.400 0.000 =
0.000 0.000 0.000<br> 0.000 0.400 0.000 =
0.000 0.000<br> 0.000 0.000 0.400 0.000 =
0.000<br> 0.000 =0A 0.000 0.000 0.400 0.000<br=
> 0.000 0.000 0.000 0.000 0.400<br>atom =
1 spin 2<br>eigenvalues: 0.0000000 0.0000000 0.0000000 0.=
0000000 0.0000000<br> eigenvectors<br> 1 1.0000000&nb=
sp; 0.0000000 0.0000000 0.0000000 0.0000000<br> 2&nb=
sp; 0.0000000 1.0000000 0.0000000 0.0000000 0=
.0000000<br> 3 0.0000000 0.0000000 1.0000000&n=
bsp; 0.0000000 0.0000000<br> 4 0.0000000 0.000=
0000 0.0000000 1.0000000 0.0000000<br> 5 =
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000<=
br> occupations<br> 0.000 0.000 0.000 0.000&nbs=
p; 0.000<br> 0.000 0.000 0.000 0.000 0.000<br>=
0.000 0.000 0.000 0.000 0.000<br> 0.000&=
nbsp; 0.000 =0A 0.000 0.000 0.000<br> 0.000 0.0=
00 0.000 0.000 0.000<br>nsum =3D 2.0000000<br=
> exit write_ns<br> Atomic wfc used for LDA+U Projector are NOT o=
rthogonalized<br> Starting wfc are  =
; 9 atomic + 1 random wfc<br><br> =
total cpu time spent up to now is 13.34 secs<br><b=
r> per-process dynamical memory: 326.3 =
Mb<br><br> Self-consistent Calculation<br><br> =
; iteration # 1 ecut=3D&nbs=
p; 45.00 Ry beta=3D0.70<br> =
CG style diagonalization<br> c_bands:&=
nbsp; 3 eigenvalues not converged<br> c_bands: =
; 2 eigenvalues not converged<br> ethr =3D 1.=
00E-12, avg #=0A of iterations =3D 40.4<br> enter write_ns<br>U(=
1) =3D 0.0000<br>alpha( 1) =3D 0.1000<br>atom 1 &nb=
sp; Tr[ns(na)]=3D 0.0021401<br>atom 1 spin 1<=
br>eigenvalues: 0.0000001 0.0000001 0.0000001 0.0009883 0.0009883<br>=
eigenvectors<br> 1 0.0000000 -0.8803392 -0.4743427&n=
bsp; 0.0000000 0.0013927<br> 2 0.0000000 -0.4743432&=
nbsp; 0.8803400 0.0000000 -0.0000040<br> 3 0.0000000=
0.0012242 0.0006642 0.0000000 0.9999990<br> 4=
-0.8886820 0.0000000 0.0000000 -0.4585240 0.000000=
0<br> 5 0.4585240 0.0000000 0.0000000 -0.88868=
20 0.0000000<br> occupations<br> 0.001 0.000 0.=
000 0.000 0.000<br> 0.000 0.000 0.000 0.=
000 0.000<br> 0.000 0.000 0.000 0.000 =0A=
0.000<br> 0.000 0.000 0.000 0.001 0.000<br>&n=
bsp;0.000 0.000 0.000 0.000 0.000<br>--------------=
-------------------- and end of the file is <br>:<br> &nbs=
p; End of self-consistent calculation<br> enter write_ns<br>U( 1) =3D&=
nbsp; 0.0000<br>alpha( 1) =3D 0.1000<br>atom 1 Tr[n=
s(na)]=3D 2.3270531<br>atom 1 spin 1<br>eigen=
values: 0.1574294 0.1574294 0.1574294 0.9273825 0.9273825<br> ei=
genvectors<br> 1 0.0000000 -0.4359030 -0.7986559 0.0=
000000 0.4148945<br> 2 0.0000000 0.7269732 -0.=
0406891 0.0000000 0.6854592<br> 3 0.0000000 -0=
.5305643 0.6004109 0.0000000 0.5983379<br> 4 -=
0.9258933 0.0000000 0.0000000 -0.3777851 0.0000000<br>&nb=
sp;5 0.3777851 0.0000000 0.0000000=0A -0.9258933&nb=
sp; 0.0000000<br> occupations<br> 0.927 0.000 0.000&n=
bsp; 0.000 0.000<br> 0.000 0.157 0.000 0.000&n=
bsp; 0.000<br> 0.000 0.000 0.157 0.000 0.000<b=
r> 0.000 0.000 0.000 0.927 0.000<br> 0.00=
0 0.000 0.000 0.000 0.157<br><br><br>Ali Kazempour<=
br>=0APhysics department, Isfahan University of Technology<br>=0A84156 Isfa=
han, Iran. Tel-1: +98 311 391 3733<br>=0AFax: +98 311 391 2376 =
Tel-2: +98 311 391 2375</td></tr></table><br>=0A=0A=0A=0A
--0-877763539-1248968263=:19544--
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