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Are you sure the Fermi level is correctly positioned on the y-axis?<br>
<br>
<div class="moz-cite-prefix">On 02/11/2016 01:47 PM, nirav msc
wrote:<br>
</div>
<blockquote
cite="mid:627815928.2116181.1455194827825.JavaMail.yahoo@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:verdana, helvetica, sans-serif;font-size:16px">
<div id="yui_3_16_0_1_1455193632973_8059"><span></span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Dear QE
Users</span></div>
<div id="yui_3_16_0_1_1455193632973_7014" class="signature">
<div id="yiv0508525670yui_3_16_0_1_1455113700868_6809">
<div id="yiv0508525670yui_3_16_0_1_1455171853285_8720">
<div id="yiv0508525670yui_3_16_0_1_1455171853285_14464"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br>
</span></div>
</div>
</div>
<div id="yiv0508525670yui_3_16_0_1_1455171853285_9753">
<div id="yiv0508525670yui_3_16_0_1_1455171853285_14533"
dir="ltr">
<div dir="ltr" id="yui_3_16_0_1_1455193632973_8876"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">I
tried to calculate band structure of Z1 phase of Fe3Ni
</span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">by
using procedure mentioned in QE example </span>in
which I am getting very few bands below the fermi
level in valance band. </span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"></span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> </span><br>
<span id="yiv5397740504yui_3_16_0_1_1455113700868_6822">I
tried many times by increasing number of bands which
results in increasing of bands in conduction band but
the number of bands in valance band remain same.</span></div>
<div id="yui_3_16_0_1_1455193632973_9714"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">I</span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">s
this type of band structure normal or it shows
abnormality or any error in calculation?</span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> scf
file of present calculation is given below and image
of band structure is also attached herewith. </span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"></span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Kindly
provide your suggestions for the same.</span></div>
<div id="yui_3_16_0_1_1455193632973_8870"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br>
</span></div>
</div>
</div>
<div id="yiv0508525670yui_3_16_0_1_1455171853285_7432"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">&control</span></div>
<div><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"></span></div>
<span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">
calculation='scf'<br>
restart_mode='from_scratch',<br>
tstress = .true.<br>
tprnfor = .true.<br>
prefix='Fe0.75Ni0.25',<br>
</span>
<div id="yiv0508525670yui_3_16_0_1_1455163925916_6744"
dir="ltr"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">
wf_collect=.true.,</span></div>
<div id="yiv0508525670yui_3_16_0_1_1455163925916_6748"
dir="ltr"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> </span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">pseudo_dir
= '/usr/share/espresso/pseudo/', outdir='/tmp/'<br>
/<br>
&system<br>
ibrav= 6, celldm(1)= 7, celldm(3)=2.828, nat=4,ntyp=2,<br>
ecutwfc =70, ecutrho= 700, occupations='smearing',
smearing='marzari-vanderbilt', degauss=0.01<br>
nspin=2, starting_magnetization(1)=0.1,
starting_magnetization(2)=0.1<br>
/<br>
&electrons<br>
conv_thr = 1.0d-5, mixing_beta = 0.1,
electron_maxstep=200<br>
/<br>
ATOMIC_SPECIES<br>
Fe 55.845 Fe.pbe-nd-rrkjus.UPF<br>
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF<br>
ATOMIC_POSITIONS <br>
Fe 0.00 0.00 0.50 <br>
Fe 0.50 0.50 0.25 <br>
Fe 0.50 0.50 0.75<br>
Ni 0.00 0.00 0.00 <br>
K_POINTS [automatic]<br>
</span>
<div id="yiv0508525670yui_3_16_0_1_1455171853285_7424"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">4 4 4
1 1 1 <br>
</span></div>
<div id="yiv0508525670yui_3_16_0_1_1455171853285_7423"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br>
</span></div>
</div>
<div id="yiv0508525670yui_3_16_0_1_1455113700868_6851">
<div id="yui_3_16_0_1_1455193632973_8867"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Your
help will be highly appreciated.</span><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> <br>
</span></div>
<div id="yui_3_16_0_1_1455193632973_8076"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br>
</span></div>
<div id="yui_3_16_0_1_1455193632973_9719"><span
id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Thanks</span>
& Regards </div>
</div>
<div id="yiv0508525670yui_3_16_0_1_1455113700868_6902">
<div id="yiv0508525670yui_3_16_0_1_1455171853285_7429"
dir="ltr">
<div id="yiv0508525670yui_3_16_0_1_1455171853285_14223"
dir="ltr">
<div id="yui_3_16_0_1_1455193632973_8071" dir="ltr">N
Pandya</div>
</div>
</div>
</div>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
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DK-2100 Copenhagen
Denmark
web: <a class="moz-txt-link-abbreviated" href="http://www.quantumwise.com">www.quantumwise.com</a>
email: <a class="moz-txt-link-abbreviated" href="mailto:jess.wellendorff@quantumwise.com">jess.wellendorff@quantumwise.com</a>
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