<div dir="ltr"><div><a href="http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8">http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8</a><br><br></div>P.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 17, 2016 at 1:12 AM, Mofrad, Amir Mehdi (MU-Student) <span dir="ltr"><<a href="mailto:amzf5@mail.missouri.edu" target="_blank">amzf5@mail.missouri.edu</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 style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear all QE users and developers, <br>
</p>
<p>I want to do a "vc-relax" calculation, however I get the following error:<br>
</p>
<p><span style="color:rgb(255,0,0)"></span><span style="color:rgb(255,0,0)">task # 0</span><br>
<span style="color:rgb(255,0,0)"> from scale_h : error # 1</span><br>
<span style="color:rgb(255,0,0)"> Not enough space allocated for radial FFT: try restarting with a larger cell_factor.
</span><br>
</p>
<p><br>
</p>
<p>And here is also my input file:</p>
<p><span style="color:rgb(0,111,201)"> &CONTROL<br>
calculation = 'vc-relax' ,<br>
restart_mode = 'from_scratch' ,<br>
wf_collect = .true. ,<br>
outdir = './scratch' ,<br>
wfcdir = './scratch' ,<br>
pseudo_dir = '/global/espresso/pseudo' ,<br>
prefix = 'SOD' ,<br>
verbosity = 'high' ,<br>
etot_conv_thr = 1e-5 ,<br>
forc_conv_thr = 1e-4 ,<br>
nstep = 50 ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 36,<br>
ntyp = 2,<br>
ecutwfc = 15 ,<br>
ecutrho = 150 ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 100,<br>
conv_thr = 3e-8 ,<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.7 ,<br>
diagonalization = 'david' ,<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs' ,<br>
trust_radius_ini = 0.5 ,<br>
/<br>
&CELL<br>
cell_dynamics = 'bfgs',<br>
/<br>
CELL_PARAMETERS bohr<br>
16.720296750 0.000000000 0.000000000<br>
0.000000000 16.720296750 0.000000000<br>
0.000000000 0.000000000 16.720296750<br>
ATOMIC_SPECIES<br>
Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF<br>
O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF<br>
ATOMIC_POSITIONS angstrom<br>
Si 2.212000000 0.000000000 4.424000000<br>
Si 6.636000000 0.000000000 4.424000000<br>
Si 4.424000000 2.212000000 0.000000000<br>
Si 4.424000000 6.636000000 0.000000000<br>
Si 0.000000000 4.424000000 2.212000000<br>
Si 0.000000000 4.424000000 6.636000000<br>
Si 2.212000000 4.424000000 0.000000000<br>
Si 6.636000000 4.424000000 0.000000000<br>
Si 0.000000000 2.212000000 4.424000000<br>
Si 0.000000000 6.636000000 4.424000000<br>
Si 4.424000000 0.000000000 2.212000000<br>
Si 4.424000000 0.000000000 6.636000000<br>
O 1.208640000 3.838260000 1.318350000<br>
O 7.639360000 5.009740000 1.318350000<br>
O 7.639360000 3.838260000 7.529650000<br>
O 1.208640000 5.009740000 7.529650000<br>
O 1.318350000 1.208640000 3.838260000<br>
O 1.318350000 7.639360000 5.009740000<br>
O 7.529650000 7.639360000 3.838260000<br>
O 7.529650000 1.208640000 5.009740000<br>
O 3.838260000 1.318350000 1.208640000<br>
O 5.009740000 1.318350000 7.639360000<br>
O 3.838260000 7.529650000 7.639360000<br>
O 5.009740000 7.529650000 1.208640000<br>
O 8.262260000 5.632640000 5.742350000<br>
O 0.585740000 3.215360000 5.742350000<br>
O 8.262260000 3.215360000 3.105650000<br>
O 0.585740000 5.632640000 3.105650000<br>
O 5.632640000 5.742350000 8.262260000<br>
O 3.215360000 5.742350000 0.585740000<br>
O 3.215360000 3.105650000 8.262260000<br>
O 5.632640000 3.105650000 0.585740000<br>
O 5.742350000 8.262260000 5.632640000<br>
O 5.742350000 0.585740000 3.215360000<br>
</span> <span style="color:rgb(0,111,201)">O 3.105650000 8.262260000 3.215360000</span><br>
<span style="color:rgb(0,111,201)"> O 3.105650000 0.585740000 5.632640000</span><br>
<span style="color:rgb(0,111,201)"></span><span style="color:rgb(0,111,201)">K_POINTS automatic</span><br>
<span style="color:rgb(0,111,201)"> 4 4 4 1 1 1</span><br>
</p>
<p><br>
</p>
<p>Any help would be appreciated.<br>
</p>
<p><br>
</p>
<div>
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> <br>
</span></p>
<p><br>
</p>
</div>
</div>
</div>
</div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div>