<div dir="ltr"><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR">*******************************</pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR">&control
calculation = 'scf',
restart_mode ='from_scratch',
prefix = 'Al111',
pseudo_dir = '.',
outdir = './work/',
tprnfor = .true.,
/
&system
ibrav= 0,
nat = 123,
ntyp = 3,
ecutwfc = 60.0,
ecutrho = 600,
occupations = 'smearing',
smearing = 'mp',
degauss = 0.02,</pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR"> <b> nbnd=210 </b>!! you may use this. </pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR"> assume_isolated='esm',
esm_bc='bc3'
esm_w = 0.0,
nosym = .TRUE.
/
&electrons</pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR"><b> mixing_beta = 0.1,</b></pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR"><b> mixing_mode='local-TF'</b> </pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR"><b> conv_thr=1.d-8</b><br></pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR"><b> electron_maxstep=100 ! default is a=100. your calculation stoped after 100 iter. also u can change if u want</b></pre><pre class="aLF-aPX-K0-aPE aLF-aPX-aLK-ayr-auR">/
ATOMIC_SPECIES
Al 26.9815 Al.pbe-rrkj.UPF
O 15.9994 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
CELL_PARAMETERS angstrom
8.589862 0.000000 0.000000
4.294931 7.439039 0.000000
0.000000 0.000000 23.675729</pre><div class="gmail_extra">***********************</div><div class="gmail_extra"><font color="#000000"><span style="font-family:'arial narrow',sans-serif"><span style="background-color:rgb(255,255,255)">Dear </span></span><span style="background-color:rgb(255,255,255)"><span name="Nkosinathi Malaza"><span style="font-family:'arial narrow',sans-serif">Nkosinathi</span>,</span><br></span></font></div><div class="gmail_extra"><span name="Nkosinathi Malaza" style="background-color:rgb(255,255,255)"><font color="#000000"><br></font></span></div><div class="gmail_extra"><font style="background-color:rgb(255,255,255)" color="#000000">I pointed out the thinks that you can change.</font></div><div class="gmail_extra"><br></div><div class="gmail_extra">hope this works</div><div class="gmail_extra"><br></div><div class="gmail_extra">bests</div><div class="gmail_extra">bahadir</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">2015-07-30 11:51 GMT+03:00 Nkosinathi Malaza <span dir="ltr"><<a href="mailto:nuttymalaza@gmail.com" target="_blank">nuttymalaza@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Hi Bahadir,<br><br></div>Thank you for assistance, I have attached the input file.<br><br></div>Kind regards<br></div>N. Malaza<br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt <span dir="ltr"><<a href="mailto:bsalmankurt@gmail.com" target="_blank">bsalmankurt@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><span style="font-family:arial narrow,sans-serif">Dear </span><span name="Nkosinathi Malaza"><span style="font-family:arial narrow,sans-serif"><span style="font-weight:normal">Nkosinathi</span></span>,<br><br></span></div><span style="font-weight:normal"><span name="Nkosinathi Malaza">It seems the problem occured in iterations. Can you give us input file?</span></span><span style="font-weight:normal"><span name="Nkosinathi Malaza"></span></span><b><span style="font-weight:normal"><span name="Nkosinathi Malaza"><br><br></span></span></b></div><span style="font-weight:normal"><span name="Nkosinathi Malaza">pls reduce mixing_beta to 0.3 or lower. also change mixing_mode to local_TF and add a few extra bands.</span></span><b><span style="font-weight:normal"><span name="Nkosinathi Malaza"><br><br></span></span></b></div><div><span name="Nkosinathi Malaza"><b><span style="font-weight:normal">bests</span></b><br></span></div><div><span name="Nkosinathi Malaza"><span style="font-weight:normal">Bahadir</span><br></span></div><span name="Nkosinathi Malaza"></span></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza <span dir="ltr"><<a href="mailto:nuttymalaza@gmail.com" target="_blank">nuttymalaza@gmail.com</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div dir="ltr"><div><div><div><div>Dear family,<br><br></div>I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O atoms. When I do introduce the ESM on the system it does not finish running.<br><br></div>I have attached the output file.<br><br></div>Kind regards<br></div>N. Malaza<br></div>
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