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<p>Dear Fariba,</p>
<p> in order to use Environ in a nscf calculation, make sure you set
environ_restart = .true. in the ENVIRON namelist. </p>
<p>Best regards,</p>
<p>Francesco Nattino,</p>
<p>EPFL<br>
</p>
<div class="moz-cite-prefix">On 12/9/18 20:58, Lorenzo Paulatto
wrote:<br>
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cite="mid:CAG+GtJfEY73VjuAbOBD-dDO8JQUQxK+xvYZCLy4aTMgUZ-evhQ@mail.gmail.com">
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<div dir="ltr">On Sun, 9 Dec 2018, 16:09 Fariba Nazari <<a
href="mailto:nazari@iasbs.ac.ir" moz-do-not-send="true">nazari@iasbs.ac.ir</a>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="" style="font-size:10pt;font-family:"Source
Sans
Pro",sans-serif;background-image:none;background-repeat:repeat"><font
face="Source Sans Pro, sans-serif"><span
style="font-size:10pt">Dear All,</span></font>
<div style="font-family:"Source Sans
Pro",sans-serif;font-size:10pt">hi,</div>
<div style="font-family:"Source Sans
Pro",sans-serif;font-size:10pt">I run the scf and
nscf calculation for the following input with –
environ. The fermi energy of the scf calcultion is
almost 2 times of the nscf with --environ.</div>
<div style="font-family:"Source Sans
Pro",sans-serif;font-size:10pt">Would you please
let me know the diference?</div>
</div>
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<div dir="auto">Hello, </div>
<div dir="auto">The Fermi energy is not a quantity but a
reference energy. Saying that it changes by a factor two makes
no sense. I.e. If it is 0.001 eV in one case and 0.002 eV in
the other, it may change by a factor two, but it does not
change much. Kind regards</div>
<div dir="auto"><br>
</div>
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</div>
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<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="" style="font-size:10pt;font-family:"Source
Sans
Pro",sans-serif;background-image:none;background-repeat:repeat">
<div style="font-family:"Source Sans
Pro",sans-serif;font-size:10pt">regards</div>
<div style="font-family:"Source Sans
Pro",sans-serif;font-size:10pt">Fariba</div>
<div style="font-family:"Source Sans
Pro",sans-serif;font-size:10pt">IASBS</div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:10pt"> </span></font><br>
<div>
<div>&CONTROL</div>
<div> calculation = 'nscf',</div>
<div> pseudo_dir ='./pseudo',</div>
<div> outdir ='./tmp',</div>
<div> verbosity='high'</div>
<div><span
style="font-size:13.3333px;font-family:"Source
Sans Pro",sans-serif">/</span></div>
</div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">&SYSTEM</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> ibrav = 4,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> celldm(1) =
4.645529021379931,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> celldm(2) =
0.8660254039599369,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> celldm(3) =
5.700325732899023,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> nat = 2,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> ntyp = 1,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> ecutwfc = 40.0,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> ecutrho = 400.0,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> occupations =
"smearing",</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> degauss =
0.001,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">/</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">&ELECTRONS</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> conv_thr =
1.D-7,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> mixing_beta =
0.7D0,</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">/</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">ATOMIC_SPECIES</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">C 12.0107
C.pbe-n-rrkjus_psl.0.1.UPF</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">ATOMIC_POSITIONS
(angstrom)</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> C
0.000000000 0.000000000 7.000000000</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px"> C
0.000000000 1.417972260 7.000000000</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">K_POINTS
{automatic}</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">18 18 1 0 0 0</span></font></div>
<div><font face="Source Sans Pro, sans-serif"><span
style="font-size:13.3333px">~</span></font></div>
<div style="font-family:"Source Sans
Pro",sans-serif;font-size:10pt">
<div style="font-size:10pt">&ENVIRON</div>
<div style="font-size:10pt"> !</div>
<div style="font-size:10pt"> verbose = 0</div>
<div style="font-size:10pt"> environ_thr = 1.d0</div>
<div style="font-size:10pt"> environ_type =
'input'</div>
<div style="font-size:10pt"> env_surface_tension =
0.D0</div>
<div style="font-size:10pt"> env_pressure = 0.D0</div>
<div style="font-size:10pt"> env_electrostatic =
.true.</div>
<div style="font-size:10pt">
env_static_permittivity =1</div>
<div style="font-size:10pt"> !</div>
<div style="font-size:10pt"> /</div>
<div style="font-size:10pt"> &BOUNDARY</div>
<div style="font-size:10pt"> !</div>
<div style="font-size:10pt"> solvent_mode = 'full'</div>
<div style="font-size:10pt"> !</div>
<div style="font-size:10pt"> /</div>
<div style="font-size:10pt"> &ELECTROSTATIC</div>
<div style="font-size:10pt"> !</div>
<div style="font-size:10pt"> pbc_correction =
'parabolic'</div>
<div style="font-size:10pt"> pbc_dim = 2</div>
<div style="font-size:10pt"> pbc_axis = 3</div>
<div style="font-size:10pt"> tol = 5.D-13</div>
<div style="font-size:10pt"> !</div>
<div style="font-size:10pt"> /</div>
<div><br>
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