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 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, tr[ns(na)] =3D2.000. Does it seems to be= correct.?<br><br> Number of iteration with fixed n= s =3D 0<br> Starting ns and Hubbard U :<br>&n= bsp;enter write_ns<br>U( 1) =3D 0.0000<br>alpha( 1) =3D 0.1000<br>atom&n= bsp; 1 Tr[ns(na)]=3D 2.0000000<br>atom 1 = ; spin 1<br>eigenvalues: 0.4000000 0.4000000 0.4000000 0.400000= 0 0.4000000<br> eigenvectors<br> 1 1.0000000 0.= 0000000 0.0000000 0.0000000 0.0000000<br> 2 &nb= sp; 0.0000000 1.0000000 0.0000000 0.0000000 0.00000= 00<br> 3 0.0000000 0.0000000 1.0000000 0= .0000000 0.0000000<br> 4 0.0000000 0.0000000&n= bsp; 0.0000000 1.0000000 0.0000000<br> 5 0.000= 0000 0.0000000 0.0000000 0.0000000 1.0000000<br>&nb= sp;occupations<br> 0.400 0.000 0.000 0.000 0.0= 00<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 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>eigenv= alues: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000<br> eig= envectors<br> 1 1.0000000 0.0000000 0.0000000&= nbsp; 0.0000000 0.0000000<br> 2 0.0000000 1.00= 00000 0.0000000 0.0000000 0.0000000<br> 3  = ; 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000= <br> 4 0.0000000 0.0000000 0.0000000 1.0= 000000 0.0000000<br> 5 0.0000000 0.0000000&nbs= p; 0.0000000 0.0000000 1.0000000<br> occupations<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 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 0.000<br>nsum =3D 2.0000000<br> exit write_ns= <br> Atomic wfc used for LDA+U Projector are NOT orthogonalized<br>&nb= sp; Starting wfc are 9 atomic + &n= bsp; 1 random wfc<br><br> total cpu time spen= t up to now is 13.34 secs<br><br> = per-process dynamical memory: 326.3 Mb<br><br> &nbs= p; Self-consistent Calculation<br><br> = iteration # 1 ecut=3D 45.00= Ry beta=3D0.70<br> CG styl= e diagonalization<br> c_bands: 3 eigenvalues = not converged<br> c_bands: 2 eigenvalues not = converged<br> ethr =3D 1.00E-12, avg # of iterations =3D 40.4<br> enter write_ns<br>U( 1) =3D 0.0000<b= r>alpha( 1) =3D 0.1000<br>atom 1 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 0.0000000 0= .0013927<br> 2 0.0000000 -0.4743432 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 0.0000000<br> 5 &nbs= p; 0.4585240 0.0000000 0.0000000 -0.8886820 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>&nb= sp;0.000 0.000 0.000 0.000 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 -0.9258933 0.0000000<br> occupations<br> 0.927 0.000= 0.000 0.000 0.000<br> 0.000 0.157 0.000= 0.000 0.000<br> 0.000 0.000 0.157 0.000= 0.000<br> 0.000 0.000 0.000 0.927 0.000= <br> 0.000 0.000 0.000 0.000 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--
