<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">Dear <font size="2" face="Arial">Okoye,<br><br>I think your problem is with </font><span>'ecutrho = 10*ecutwfc'<br>If you want 10*8, just write '</span><span>ecutrho =80'. By the way, check whether you need </span><span>ecutrho > 4*ecutwfc or not!<br><br>Best,<br></span><div><span style="font-size:13px;"><span class="yui_3_7_2_80_1381739843484_70" style="font-family:garamond, new york, times, serif;"><span style="color:rgb(115, 115, 115);">******CURRENT ADDRESS</span></span></span><br><span style="font-size:13px;"><span style="font-family:garamond, new york, times, serif;"><span style="color:rgb(115, 115, 115);"><span style="font-size:13px;"><span class="yui_3_7_2_84_1381739843484_66" style="font-family:garamond, new york, times, serif;"><b><span style="color:rgb(139, 139, 139);"><span style="font-weight:bold;">B. SITAMTZE
YOUMBI</span></span></b><span style="color:rgb(139, 139, 139);"><span style="font-weight:bold;"><br></span></span></span></span>IMMM, Université du Maine<br>Le Mans, France<br>Tél: +33 6 67 61 52 15<br></span>*******************************</span><span style="font-family:garamond, new york, times, serif;">*********</span></span><span style="font-size:13px;"><span style="font-family:garamond, new york, times, serif;"></span></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">De :</span></b> Chukwuemeka Okoye <okoyecmi@yahoo.com><br> <b><span style="font-weight: bold;">À :</span></b> "pw_forum@pwscf.org" <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Envoyé le :</span></b>
Lundi 14 octobre 2013 15h08<br> <b><span style="font-weight: bold;">Objet :</span></b> [Pw_forum] Error in routine read_namelists (17): reading namelist system<br> </font> </div> <div class="y_msg_container"><br><div id="yiv5945707210"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;"><div><span>Dear Users, <br></span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span>Please find below the input file that generated the above error. <br></span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><br><span></span></div><div style="color:rgb(0, 0,
0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span>I need your suggestion(s) on the possible problem(s)</span></div><div style="color:rgb(0,
0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><br><span></span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span>Thanks</span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span><br></span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span>&CONTROL<br> calculation='scf'<br> restart_mode='from_scratch',<br> !pseudo_dir='directory where pseudopotentials
are stored/',<br> !outdir='directory where large files are written/'<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir='/home/okoye/espresso-5.0.2/pseudo',<br> outdir='./tmp'<br> prefix='w',<br> /<br> &SYSTEM <br> ibrav=3, <br> celldm(1)=5.9806,<br> nat=1,<br> ntyp=1,<br> occupations='smearing',<br> degauss=0.02,<br> smearing='mp',<br> ecutwfc = 8,<br> ecutrho = 10*ecutwfc<br> /<br> &ELECTRONS<br> diagonalization = 'david',<br> mixing_mode = 'plain',<br> conv_thr = 1.0d-8,<br> mixing_beta = 0.7,<br> /<br>ATOMIC_SPECIES<br> W 183.85
W.pbe-nsp-van.UPF<br>ATOMIC_POSITIONS<br> W 0.00 0.00 0.00<br>K_POINTS automatic<br> 12 12 12 1 1 1</span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span><br></span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span>Okoye<br></span></div><div> </div><div>=========</div><div><br><br></div><div>Chukwuemeka M I Okoye<br>Department of Physics and Astronomy,<br>University of Nigeria, <br>Nsukka. <br>Enugu State,<br>NIGERIA.<br>Phone: +234-7038766990<br>+234-8053310658<br>E-mail: okoyecmi@yahoo.com, cmi.okoye@unn.edu.ng<br></div></div></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a
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