<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2//EN">
<HTML>
<HEAD>
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=iso-8859-1">
<META NAME="Generator" CONTENT="MS Exchange Server version 6.5.7638.1">
<TITLE>scf calculation for isolated hydrogen atoms</TITLE>
</HEAD>
<BODY>
<!-- Converted from text/plain format -->
<P><FONT SIZE=2>Hi there,<BR>
I tried to calculate the ground state energy for isolated hydrogen atom with the following input,however I got the fermi energy level at -3.5661eV, while it should be -13.6eV.<BR>
<BR>
&CONTROL.<BR>
calculation ='scf'<BR>
restart_mode = 'from_scratch'<BR>
outdir = '/sfiwork/dsharma/eigenvaluesSi/wf_H/'<BR>
pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'<BR>
prefix = 'H'<BR>
tstress = .true.<BR>
tprnfor = .true.<BR>
wf_collect =.true.<BR>
/<BR>
&SYSTEM<BR>
ibrav = 1<BR>
celldm(1) = 15<BR>
nat = 1<BR>
ntyp = 1<BR>
ecutwfc = 40<BR>
ecutrho = 160.0<BR>
nbnd = 2,<BR>
nspin=2,<BR>
starting_magnetization(1)=0.5<BR>
nosym=.true.,<BR>
occupations='smearing',<BR>
smearing='mp',<BR>
degauss=0.01,<BR>
<BR>
/<BR>
&ELECTRONS<BR>
diagonalization ='cg'<BR>
mixing_mode = 'local-TF'<BR>
conv_thr = 1.0d-6<BR>
mixing_beta = 0.7<BR>
/<BR>
ATOMIC_SPECIES<BR>
H 1.00794 H.pz-vbc.UPF<BR>
ATOMIC_POSITIONS angstroms<BR>
H 0.0000 0.0000 0.0000<BR>
K_POINTS automatic<BR>
1 1 1 0 0 0<BR>
<BR>
Thanks<BR>
<BR>
Dimpy<BR>
UCC<BR>
Ireland<BR>
<BR>
</FONT>
</P>
</BODY>
</HTML>