Dear <span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; ">Dimpy Sharma：</span><div>
<span class="Apple-style-span" style="font-size: 13px; "></span><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">Firstly, there is a "." behind "<span class="Apple-style-span" style="border-collapse: separate; font-family: arial; white-space: normal; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; ">&CONTROL<span class="Apple-style-span" style="font-family: arial, sans-serif; border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; ">" in the input file.</span></span></span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">This minor error cost me some minutes to find it.</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">You should be more careful ：）</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><br>
</span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">Second, I change your input file a little and get right energy -0.95226138 Ry.</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;">The following is my input file. I hope it can give me some help：）</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><div>
<div> &CONTROL</div><div> calculation = 'scf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = '/home/raman/test' ,</div><div>
pseudo_dir = '/home/raman/espresso-4.1.2/pseudo' ,</div><div> /</div><div> &SYSTEM</div><div> ibrav = 1,</div><div> celldm(1) = 15.0,</div><div> nat = 1,</div>
<div> ntyp = 1,</div><div> ecutwfc = 40.0 ,</div><div> ecutrho = 160.0 ,</div><div> nosym = .true. ,</div><div> nbnd = 10,</div>
<div> occupations = 'smearing' ,</div><div> degauss = 0.01 ,</div><div> smearing = 'gaussian' ,</div><div> nspin = 2 ,</div><div>
starting_magnetization(1) = 0.5,</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.0d-6 ,</div><div> mixing_mode = 'local-TF' ,</div><div> mixing_beta = 0.7 ,</div>
<div> diagonalization = 'david' ,</div><div> /</div><div>ATOMIC_SPECIES</div><div> H 1.00794 H.pz-vbc.UPF </div><div>ATOMIC_POSITIONS angstroms </div><div> H 0.000000000 0.000000000 0.000000000 </div>
<div>K_POINTS automatic </div><div> 1 1 1 0 0 0 </div><div><br></div></div></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; "><br>
</span></font></div><div><div><span class="Apple-style-span" style="font-size: 13px; "></span><font class="Apple-style-span" color="#00681C" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px;"><b><br>
</b></span></font><br><div class="gmail_quote">On Thu, Feb 11, 2010 at 11:02 PM, Dimpy Sharma <span dir="ltr"><<a href="mailto:dimpy.sharma@tyndall.ie">dimpy.sharma@tyndall.ie</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
<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>
</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>
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