nelec in &SYSTEM will solve this problem. This has been discussed many time in this forum.<div><br></div><div>:)<br><br><div class="gmail_quote">On Thu, Sep 24, 2009 at 7:06 AM, ali kazempour <span dir="ltr"><<a href="mailto:kazempoor2000@yahoo.com">kazempoor2000@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Lorenzo<br>I tried with this but I have error<br>
from system_checkin : error # 1<br> neldw out of range<br>my input file is:<br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br>
outdir = '/home/kazempou/tmp/' ,<br> pseudo_dir = './'
,<br> prefix = 'iso-gga' ,<br> etot_conv_thr = 0.0000001 ,<br> forc_conv_thr = 0.001 ,<br> /<br> &SYSTEM<br> ibrav = 1,<br> celldm(1) =30<br>
nat =
1,<br> ntyp = 1,<br> ecutwfc = 60,<br> ecutrho = 400 ,<br> nspin=2<br> occupations='fixed', tot_magnetization=2.0,nelup=4,neldw=2,<br>
/<br> &ELECTRONS<br> conv_thr = 1.0D-7 ,<br> /<br>ATOMIC_SPECIES<br>O 16 o.optgga1.fhi.UPF<br>ATOMIC_POSITIONS crystal<br>O 0.5 0.5 0.5<br>K_POINTS gamma<br>would you tell
me where did I do mistake?<br>thanks a lot<div class="im"><br><div> </div>Ali Kazempour<br>Physics department, Isfahan University of Technology<br>84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<div>
<br></div></div><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><br><div style="font-family:arial,helvetica,sans-serif;font-size:13px"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight:bold">From:</span></b> Lorenzo Paulatto <<a href="mailto:paulatto@sissa.it" target="_blank">paulatto@sissa.it</a>><div class="im">
<br><b><span style="font-weight:bold">To:</span></b> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br></div><b><span style="font-weight:bold">Sent:</span></b> Wednesday, September 23, 2009 4:47:56 PM<div class="im">
<br><b><span style="font-weight:bold">Subject:</span></b> Re: [Pw_forum] Fw: isolated atom<br></div></font><div><div></div><div class="h5"><br>
In data 23 settembre 2009 alle ore 15:40:55, ali kazempour <br><<a href="mailto:kazempoor2000@yahoo.com" target="_blank">kazempoor2000@yahoo.com</a>> ha scritto:<br>> But esspresso don't allow fixed occupation for spin-polarized<br>
<br>Dear Ali,<br>it does! You have to specify the occupations for spin up then, on a new <br>line, for spin down.<br><br>that's all<br><br>cheers<br><br>-- <br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>
phone: +39 040 3787 511<br>skype: paulatz<br><span>www: <a href="http://people.sissa.it/%7Epaulatto/" target="_blank">http://people.sissa.it/~paulatto/</a></span><br><br> *** save italian brains ***<br><span> <a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a></span><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>
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