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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear users,<br>
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I am running a vc-relax calculation on Si.<br>
I need to impose the cell vectors coordinates (bravais lattice is not enough), <br>
therefore I set ibrav = 0 and the coordinates explicitly.<br>
Even though the cell_factor variable is imposed, I get a suspicious message: "Warning: card CELL_FACTOR = 2 ignored"<br>
In some cases, the calculation goes through and the cell evolves correctly (so not a big deal, just a warning).<br>
In other cases I get an error such as:<br>
" Not enough space allocated for radial FFT: try restarting with a larger cell_factor."<br>
but now changing the cell_factor is of no help!!<br>
I have tried upper/lower case, insert a supplementary slash sign before "ATOMIC SPECIES" and so on. Nothing worked.<br>
<br>
<div>Thanks in advance.<br>
Please find below the input file (for the crashing case):<br>
<br>
&CONTROL <br>
calculation = 'vc-relax'<br>
etot_conv_thr = 1.0D-4<br>
forc_conv_thr = 1.0D-3 <br>
outdir = './out/' <br>
pseudo_dir = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE' <br>
restart_mode = 'from_scratch' <br>
verbosity = 'high' <br>
wf_collect = .true <br>
/ <br>
&SYSTEM <br>
degauss = 0.001 <br>
ecutrho = 240 <br>
ecutwfc = 20 <br>
nat = 2 <br>
ntyp = 1 <br>
occupations = smearing <br>
smearing = m-v <br>
nbnd = 10 <br>
ibrav = 0 <br>
/ <br>
&ELECTRONS <br>
conv_thr = 1.e-6 <br>
/ <br>
&ions/<br>
&cell/<br>
cell_factor = 2<br>
ATOMIC_SPECIES <br>
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF <br>
ATOMIC_POSITIONS angstrom <br>
Si 1.65012877 3.40734966 5.34651599<br>
Si 0.54892697 1.46693091 0.09970006<br>
K_POINTS automatic<br>
1 1 1 0 0 0<br>
CELL_PARAMETERS angstrom<br>
2.42495529e+00 -1.70462702e-03 -1.07846112e-03<br>
-3.48138289e-03 5.35177562e+00 1.08773135e-02<br>
-2.51259083e-03 1.16376387e-02 5.98103881e+00<br>
<br>
<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Marco Di Gennaro</b><font color="808080">,</font>
<font color="808080">Dr.</font><br>
<font color="808080">Nccr MARVEL - University of Basel<br>
Phone +41 61 267 3846<br>
Klingelbergstrasse 80, Office 5.10<br>
</font><br>
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