<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" 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 id="Signature">
<div id="divtagdefaultwrapper" 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>
</body>
</html>