<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style id="owaParaStyle" type="text/css">P {margin-top:0;margin-bottom:0;}</style>
</head>
<body ocsi="0" fpstyle="1">
<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Pwscf users,<br>
I have few questions about starting_ns_eigenvalue(m,ispin,I) and the occupation matrix for DFT+U. Am trying to fix the occupation of the d orbitals in Mn in BiMnO3. I've used starting_ns_eigenvalue(m,ispin,I) to specify the following occupation: 4 electrons
in dz2, dyz, dx2-y2 and dxy and zero occupation for dxz. I was expecting to get eigenvalues such as 1.000 0.000 1.000 1.000 1.000, which give the occupation of the d-orbital, but I got 0.000 1.000 1.000 1.000 1.000? i've tried different occupations
of the d-orbital and I always get the same occupation or eigenvalues : 0.000 1.000 1.000 1.000 1.000? I am not sure if I miss understand the statring_ns_eigenvalue tag or there is something else that am missing? any help or suggestion will be appreciated.
<br>
Wajood<br>
Mechanical Engineering Department<br>
MIT<br>
This is the part of the input file related to my Question<br>
&system<br>
ibrav = 0,<br>
celldm(1)= 18.013436<br>
nat = 40,<br>
ntyp = 3,<br>
ecutwfc = 60,<br>
nspin = 2,<br>
starting_magnetization(2)=1,<br>
occupations='smearing', smearing='gauss',<br>
degauss=0.01<br>
lda_plus_u=.true.<br>
lda_plus_u_kind=1<br>
Hubbard_U(2)=8<br>
Hubbard_J(1,2)=1.06<br>
starting_ns_eigenvalue(1,1,2)=1.0,<br>
starting_ns_eigenvalue(2,1,2)=0.0,<br>
starting_ns_eigenvalue(3,1,2)=1.0,<br>
starting_ns_eigenvalue(4,1,2)=1.0,<br>
starting_ns_eigenvalue(5,1,2)=1.0, <br>
<br>
<br>
The output file is:<br>
LDA+U parameters:<br>
U( 2) = 8.0000 J( 2) = 1.0600 B( 2) = 0.1217<br>
atom 9 Tr[ns(na)] (up, down, total) = 4.00000 0.19494 4.19494<br>
spin 1<br>
eigenvalues: <br>
0.000 1.000 1.000 1.000 1.000<br>
eigenvectors:<br>
0.110 0.701 0.037 0.000 0.153<br>
0.795 0.016 0.023 0.000 0.166<br>
0.000 0.004 0.885 0.000 0.111<br>
0.096 0.279 0.055 0.000 0.570<br>
0.000 0.000 0.000 1.000 0.000<br>
occupations:<br>
0.890 -0.295 0.000 -0.102 0.000<br>
-0.295 0.205 0.000 -0.276 0.000<br>
0.000 0.000 1.000 0.000 0.000<br>
-0.102 -0.276 0.000 0.904 0.000<br>
0.000 0.000 0.000 0.000 1.000<br>
spin 2<br>
eigenvalues: <br>
0.020 0.020 0.021 0.065 0.070<br>
eigenvectors:<br>
0.000 0.512 0.416 0.071 0.000<br>
0.000 0.004 0.193 0.803 0.000<br>
0.542 0.000 0.000 0.000 0.458<br>
0.000 0.484 0.390 0.126 0.000<br>
0.458 0.000 0.000 0.000 0.542<br>
occupations:<br>
0.023 0.010 0.000 0.005 0.000<br>
0.010 0.056 0.000 0.014 0.000<br>
0.000 0.000 0.043 0.000 -0.025<br>
0.005 0.014 0.000 0.026 0.000<br>
0.000 0.000 -0.025 0.000 0.047<br>
atomic mag. moment = 3.805060<br>
</div>
</body>
</html>