<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><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<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 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 <paulatto@sissa.it><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Wednesday, September 23, 2009 4:47:56 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Fw: isolated atom<br></font><br>
In data 23 settembre 2009 alle ore 15:40:55, ali kazempour <br><<a ymailto="mailto:kazempoor2000@yahoo.com" href="mailto:kazempoor2000@yahoo.com">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 target="_blank" href="http://people.sissa.it/%7Epaulatto/">http://people.sissa.it/~paulatto/</a></span><br><br> *** save italian brains ***<br><span> <a target="_blank" href="http://saveitalianbrains.wordpress.com/">http://saveitalianbrains.wordpress.com/</a></span><br>_______________________________________________<br>Pw_forum mailing list<br><a
ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><span><a target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></span><br></div></div></div><br>
</body></html>