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<p>Dear all, <br>
</p>
<p>I want to run an SCF calculation ( which I have done a lot before) but today I got the following error which I have never encountered. I put both the error and my input files. Any help would be thoroughly appreciated.
<br>
</p>
<p><br>
</p>
<p><b>Error:</b></p>
<p><b><br>
</b></p>
<p><b><font color="#FF0000">task # 0<br>
from read_cards : error # 7<br>
species Al in ATOMIC_POSITIONS is nonexistent</font><br>
</b></p>
<p><br>
<b></b></p>
<p><br>
</p>
<p><b>Input File <br>
</b></p>
<p><font color="#006fc9"><b><br>
</b></font></p>
<p><b><font color="#006fc9">&CONTROL<br>
calculation = 'scf' ,<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>
/<br>
<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 36,<br>
ntyp = 2,<br>
ecutwfc = 50 ,<br>
ecutrho = 200 ,<br>
<br>
/<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>
/<br>
CELL_PARAMETERS angstrom<br>
8.848 0.000 0.000<br>
0.000 8.848 0.000<br>
0.000 0.000 8.848<br>
ATOMIC_SPECIES<br>
Si 28.08600 Si.pw-mt_fhi.UPF<br>
O 15.99940 O.pw-mt_fhi.UPF<br>
Al 26.981539 Al.pw-mt_fhi.UPF</font><br>
</b></p>
<p><b><font color="#006fc9"><br>
</font></b></p>
<p><b><font color="#006fc9">ATOMIC_POSITIONS angstrom<br>
Si 2.21200 0.00000 4.42400<br>
Si 6.63600 0.00000 4.42400<br>
Si 4.42400 2.21200 0.00000<br>
Si 4.42400 6.63600 0.00000<br>
Si 0.00000 4.42400 2.21200<br>
Si 0.00000 4.42400 6.63600<br>
Al 2.21200 4.42400 0.00000<br>
Al 6.63600 4.42400 0.00000<br>
Al 0.00000 2.21200 4.42400<br>
Al 0.00000 6.63600 4.42400<br>
Al 4.42400 0.00000 2.21200<br>
Al 4.42400 0.00000 6.63600<br>
O 1.20864 3.83826 1.31835<br>
O 7.63936 5.00974 1.31835<br>
O 7.63936 3.83826 7.52965<br>
O 1.20864 5.00974 7.52965<br>
O 1.31835 1.20864 3.83826<br>
O 1.31835 7.63936 5.00974<br>
O 7.52965 7.63936 3.83826<br>
O 7.52965 1.20864 5.00974<br>
O 3.83826 1.31835 1.20864<br>
O 5.00974 1.31835 7.63936<br>
O 3.83826 7.52965 7.63936<br>
O 5.00974 7.52965 1.20864<br>
O 8.26226 5.63264 5.74235<br>
O 0.58574 3.21536 5.74235<br>
O 8.26226 3.21536 3.10565<br>
O 0.58574 5.63264 3.10565<br>
O 5.63264 5.74235 8.26226<br>
O 3.21536 5.74235 0.58574<br>
O 3.21536 3.10565 8.26226<br>
O 5.63264 3.10565 0.58574<br>
O 5.74235 8.26226 5.63264<br>
O 5.74235 0.58574 3.21536<br>
O 3.10565 8.26226 3.21536<br>
O 3.10565 0.58574 5.63264</font><br>
<font color="#006fc9">#Na 1.33074 1.33074 1.33074<br>
#Na 7.51726 7.51726 1.33074<br>
#Na 7.51726 1.33074 7.51726<br>
#Na 1.33074 7.51726 7.51726<br>
#Na 5.75474 5.75474 5.75474<br>
#Na 3.09326 3.09326 5.75474<br>
#Na 5.75474 3.09326 3.09326<br>
#Na 3.09326 5.75474 3.09326<br>
<br>
K_POINTS automatic<br>
4 4 4 1 1 1<br>
<br>
</font></b></p>
<p><font color="#006fc9"><b><br>
</b></font></p>
<p>Best, <br>
</p>
<p><b><br>
</b></p>
<p><b></b><br>
</p>
<p><br>
</p>
<div id="Signature">
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<p>Amir M. Mofrad<span> <br>
</span></p>
<p>University of Missouri<br>
</p>
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