<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">There are “strange characters in several points (e.g. in ATOMIC_POSITIONS I see a “!” and a "&n bsp;@ that might cause problems).<div class=""><br class=""></div><div class="">As far as the CONTROL namelist is concerned, maybe the problem is the space between “1.0” and “D-3”, “D-4” in forc_conv_thr and etot_conv_thr variables.</div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 12 Dec 2014, at 11:11, BhattMahesh Datt <<a href="mailto:mbhatt54@unist.ac.kr" class="">mbhatt54@unist.ac.kr</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
<div style="font-size:10pt;font-family:Dotum;" class="">
<span style="font-size: 10pt;" class="">Hi all,</span><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family: Dotum; font-size: 10pt;" class="">I am attaching here two files input and output for Be. Plz let me know where is the problem in control in input file? I hope for some corrections in my input file, especially in control.</div><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family: Dotum; font-size: 10pt;" class=""><div style="font-size: 10pt;" class="">&control</div><div style="font-size: 10pt;" class="">calculation = 'scf'</div><div style="font-size: 10pt;" class="">outdir = './tmp/'</div><div style="font-size: 10pt;" class="">prefix = 'be0001'</div><div style="font-size: 10pt;" class="">forc_conv_thr = 1.0 D-3</div><div style="font-size: 10pt;" class="">etot_conv_thr = 1.0 D-4</div><div style="font-size: 10pt;" class="">tprnfor = .true.</div><div style="font-size: 10pt;" class="">nstep = 2</div><div style="font-size: 10pt;" class="">/</div><div style="!" "font-size:="" 10pt;"="" class="">&system</div><div style="font-size: 10pt;" class="">ibrav = 4</div><div style="font-size: 10pt;" class="">celldm(1) = 4.247</div><div style="font-size: 10pt;" class="">celldm(3) = 16.0</div><div style="font-size: 10pt;" class="">nat = 12</div><div style="font-size: 10pt;" class="">ntyp = 1</div><div style="font-size: 10pt;" class="">nbnd = 20</div><div style="font-size: 10pt;" class="">occupations = 'smearing'</div><div style="font-size: 10pt;" class="">smearing = 'marzari-vanderbilt'</div><div style="font-size: 10pt;" class="">degauss = 0.05</div><div style="font-size: 10pt;" class="">ecutwfc = 22.0</div><div style="font-size: 10pt;" class="">/</div><div style="font-size: 10pt;" class="">&electrons</div><div style="font-size: 10pt;" class="">/</div><div style="font-size: 10pt;" class="">ATOMIC_SPECIES</div><div style="font-size: 10pt;" class="">Be 1.0 Be.pbe-rrkjus.UPF</div><div style="font-size: 10pt;" class="">ATOMIC_POSITIONS alat</div><div style="font-size: 10pt;" class="">Be 0.000000000 -0.288675135 4.35966!
7099</div><div style="font-size: 10pt;" class="">Be 0.000000000 &n
bsp; 0.288675135 3.548485449</div><div style="font-size: 10pt;" class="">Be 0.000000000 -0.288675135 2.754655986</div><div style="font-size: 10pt;" class="">Be 0.000000000 0.2886755135 1.965554700</div><div style="font-size: 10pt;" class="">Be 0.000000000 0.288675135 1.965554700</div><div style="font-size: 10pt;" class="">Be 0.000000000 -0.288675135 1.178901500</div><div style="font-size: 10pt;" class="">Be 0.000000000 0.288675135 0.392919700</div><div style="font-size: 10pt;" class="">Be 0.000000000 -0.288675135 -0.392919700</div><div style="font!
-size: 10pt;" class="">Be 0.000000000 0.2886755135 -1.178901500</div><div style="font-size: 10pt;" class="">Be 0.000000000 -0.288675135 -1.965554700</div><div style="font-size: 10pt;" class="">Be 0.000000000 0.288675135 -2.754655986</div><div style="font-size: 10pt;" class="">Be 0.000000000 -0.288675135 3.548485449</div><div style="font-size: 10pt;" class="">Be 0.000000000 0.288675135 -4.359667099</div><div style="font-size: 10pt;" class="">K-POINTS automatic</div><div style="font-size: 10pt;" class="">15 15 1 0 0 0</div><div class=""><br class=""></div></div><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family:!
Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family: Dotum; fo
nt-size: 10pt;" class="">Be_pw.in:</div><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div class=""><div class=""> stopping ...</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""><br class=""></div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine read_namelists (19):</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""><div class=""> stopping ...</div><div class=""><br class=""></div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine read_namelists (19):</div><div class=""><br class=""></div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine read_namelists (19):</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""><br class=""></div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine read_namelists (19):</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> !
; stopping ...</div><div class=""><br class=""></div><div class=""> %%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine read_namelists (19):</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""><br class=""></div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine read_namelists (19):</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""> Error in routine read_namelists (19):</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%!
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div><div class=""> reading namelist control</div><div class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div class=""><br class=""></div><div class=""> stopping ...</div></div><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family: Dotum; font-size: 10pt;" class="">Regards</div><div style="font-family: Dotum; font-size: 10pt;" class=""><br class=""></div><div style="font-family: Dotum; font-size: 10pt;" class="">Mahesh Bhatt</div><div style="font-family: Dotum; font-size: 10pt;" class="">Postdoc</div><div style="font-family: Dotum; font-size: 10pt;" class="">UNIST, Korea</div>
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