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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Dear Pwscfer’s,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I am getting the error “Warning: ieee_inexact is signaling”
while I am trying to do wave function minimization using ‘cp.x’
executable of Quantum Espresso version 4.3.1. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I have successfully run this particular example on a different
supercomputing resource using version 4.2.1. But when I took this same example
to a different resource it gives error.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I believe its related to the architecture, parallel processing or grid
issues etc. I am currently running on Kraken, which is Cray XT5 system with 12
cores per node. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Funny part is that when I used a different version, 4.2.1, on Kraken, I
get a different error, “from read_namelists : error
# 1”<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Appended below is the input file I am using. Please provide insights if
anyone has come across such issues.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Thanks for your time,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>~Devendra<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'># Starting electronic minimization using electronic steepest descent<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>&CONTROL<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> title = ' Interface X Vac ',<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> calculation = 'cp',<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> restart_mode = 'from_scratch',<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ndr = 51,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ndw = 51,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> nstep = 20000,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> iprint = 10, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> isave = 100,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> tstress = .TRUE.,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> tprnfor = .TRUE.,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> dt = 1.0d0,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> etot_conv_thr = 1.d-9,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ekin_conv_thr = 1.d-4,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> prefix = 'hap'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>&SYSTEM<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ibrav = 0, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> celldm(1)=37.6, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> nat = 88,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ntyp = 4,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ecutwfc = 50.0,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> nr1b=20, nr2b=20, nr3b=20<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>&ELECTRONS<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> emass = 500.d0,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> emass_cutoff = 3.0d0,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> orthogonalization = 'ortho',<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> electron_dynamics = 'sd',<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>&IONS<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ion_dynamics = 'none',<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> ion_temperature = 'not_controlled',<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>/<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>ATOMIC_SPECIES<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> Ca 40.08d0 Ca.pbe-nsp-van.UPF <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font><span lang=ES-MX>P 30.97d0
P.pbe-van_ak.UPF <o:p></o:p></span></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'> O 16.00d0 O.pbe-van_ak.UPF<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'> H 01.00d0 H.pbe-van_ak.UPF<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>ATOMIC_POSITIONS angstrom<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>P -3.124000
2.476000 -1.471000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -1.711000
3.043000 -1.438000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-3.096000 0.939000
-1.603000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-3.917000 3.048000 -2.665000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-3.905000 2.806000
-0.199000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>P
6.297000 2.476000
-1.548000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
7.710000 3.044000
-1.581000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
6.325000 0.938000
-1.417000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
5.504000 3.049000
-0.354000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
5.517000 2.805000
-2.820000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>P
-7.412000 0.572000
-1.474000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-8.619000 1.523000
-1.438000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-6.104000 1.352000
-1.563000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-7.479000 -0.372000 -2.677000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-7.347000 -0.291000 -0.209000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>P
2.010000 0.573000
-1.545000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
0.802000 1.522000
-1.581000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
3.318000 1.352000
-1.456000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
1.943000 -0.372000 -0.343000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
2.074000 -0.291000 -2.810000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>Ca -0.040000 3.066000
-3.226000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 9.381000
3.065000 0.207000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 0.019000
2.941000 0.195000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 9.441000
2.940000 -3.214000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca
-5.946000 3.713000
-1.486000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca
3.475000 3.714000
-1.533000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca -3.591000
3.659000 1.977000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca
5.830000 3.658000
1.885000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>P
-6.738000 2.718000
1.967000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>O
-5.531000 1.768000
2.003000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -8.046000
1.938000 1.877000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -6.671000
3.663000 0.764000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -6.803000
3.581000 3.232000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>P -5.823000
-2.680000 1.943000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -5.597000
-1.155000 1.957000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -4.465000
-3.424000 1.806000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -6.726000
-3.083000 0.773000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -6.486000
-3.176000 3.236000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca -8.203000
-0.423000 1.954000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca -2.364000
-2.379000 1.886000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -9.419000
-2.429000 -1.135000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>H -9.430000
-2.434000 -0.208000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -9.441000
-2.440000 2.306000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>H -9.430000
-2.434000 3.233000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 0.002000
-2.428000 -1.885000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>H -0.009000
-2.434000 -2.812000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>P 3.599000
-2.681000 1.919000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 3.824000
-1.155000 1.905000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 4.956000 -3.424000
2.056000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 2.696000
-3.082000 3.089000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 2.936000
-3.177000 0.626000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 7.057000
-2.379000 1.976000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>P 5.805000
-2.189000 -1.497000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 5.579000
-3.714000 -1.484000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 4.448000
-1.444000 -1.634000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 6.708000
-1.786000 -2.668000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O 6.468000
-1.693000 -0.204000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 4.673000
0.350000 -3.246000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 2.347000
-2.490000 -1.555000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 8.285000
-0.368000 -1.464000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>P
7.817000 0.815000
1.970000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O
6.405000 0.247000
2.003000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O
7.790000 2.352000
1.838000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O
8.610000 0.241000
0.776000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O
8.598000 0.485000
3.241000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca -4.688000
0.224000 -3.234000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ca 4.734000
0.225000 0.215000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>P -1.604000
0.814000 1.892000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -3.017000
0.246000 1.859000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -1.633000
2.352000 2.024000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-0.811000 0.242000 3.086000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-0.824000 0.485000
0.621000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>P
2.684000 2.718000
1.895000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
3.891000 1.767000
1.859000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
1.375000 1.938000
1.985000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
2.750000 3.663000
3.098000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O 2.618000 3.581000
0.630000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>P
-3.616000 -2.188000 -1.522000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-3.841000 -3.714000 -1.536000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=PL
style='font-size:12.0pt'>O
-4.974000 -1.445000 -1.385000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>O
-2.714000 -1.786000 -0.352000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>O
-2.953000 -1.692000 -2.815000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca -4.748000
0.349000 0.226000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca
1.218000 -0.424000
1.908000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca
-7.075000 -2.490000 -1.464000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=ES-MX
style='font-size:12.0pt'>Ca
-1.137000 -0.368000 -1.556000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>O -0.020000
-2.440000 1.556000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>H -0.009000
-2.434000 0.629000<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>CELL_PARAMETERS cubic<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>01.0d0 0.0d0
0.0d0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> 0.25d0 0.43d0 0.0d0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> 0.0d0 0.0d0
0.35d0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>--<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Devendra Dubey <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Graduate Research Assistant <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>B 145, Neil Armstrong Hall of Engineering <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>School of Aeronautics & Astronautics <o:p></o:p></span></font></p>
<p class=MsoNormal><st1:place w:st="on"><st1:PlaceName w:st="on"><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>Purdue</span></font></st1:PlaceName>
<st1:PlaceType w:st="on">University</st1:PlaceType></st1:place> <o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Ph # 765 496 1990<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>--</span><o:p></o:p></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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