Hi,<div><br></div><div>I am trying to calculate slab model of ZnO crystal using quantum-espresso on my PC (ubuntu 9.0) </div><div>For small size (1x1x1 or 2x2x1) slab cell doesn't have any problem to finish typical scf calculation while 3x3x1 slab model generates following odd error message. Does anybody has same problem before? Any suggestion will be helpful too.</div>
<div><br></div><div>Regards,</div><div>TaeBum</div><div><br></div><div><div>taebum@Aubie:~/Documents/QE/ZNO$ pw.x < <a href="http://large.in">large.in</a> > large.out &</div><div>[1] 2808</div><div>taebum@Aubie:~/Documents/QE/ZNO$ At line 556 of file read_cards.f90</div>
<div>Fortran runtime error: Bad real number in item 1 of list input</div><div><br></div><div>[1]+ Exit 2 /usr/local/bin/espresso-4.0.5/bin/pw.x < <a href="http://large.in">large.in</a> > large.out</div>
<div><br></div><div><br></div><div>F.Y.I, here is my input.</div><div><br></div><div><div> &CONTROL</div><div> calculation = 'scf' ,</div><div> restart_mode = 'from_scratch' ,</div>
<div> wf_collect = .true. ,</div><div> outdir = '.' ,</div><div> pseudo_dir = '/home/taebum/espresso/pseudo' ,</div><div> prefix = 'large' ,</div>
<div> forc_conv_thr = 0.0001 ,</div><div> nstep = 5000 ,</div><div> tstress = .true. ,</div><div> tprnfor = .true. ,</div><div> /</div><div> &SYSTEM</div>
<div> ibrav = 4,</div><div> A = 9.7482 ,</div><div> B = 9.7482 ,</div><div> C = 15.6114 ,</div><div> cosAB = -0.5 ,</div>
<div> cosAC = 0.0 ,</div><div> cosBC = 0.0 ,</div><div> nat = 36,</div><div> ntyp = 2,</div><div> ecutwfc = 40.0 ,</div>
<div> ecutrho = 320 ,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.02 ,</div><div> smearing = 'methfessel-paxton' ,</div>
<div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.0d-8 ,</div><div> mixing_beta = 0.7 ,</div><div> /</div><div>ATOMIC_SPECIES</div><div> Zn 65.41000 Zn.pbe-van.UPF</div><div>
O 16.00000 O.pbe-van_ak.UPF</div><div>ATOMIC_POSITIONS {angstrom}</div><div> Zn -0.0000162470 1.8760513450 0.0000000000</div><div> O -0.0000162470 1.8760513450 1.9883719800</div><div> Zn 1.6244887890 0.9380116020 2.6019000000</div>
<div> O 1.6244887890 0.9380116020 4.3972110000</div><div> Zn -1.6247162470 4.6901142920 0.0000000000</div><div> O -1.6247162470 4.6901142920 1.9883719800</div><div> Zn -0.0002112110 3.7520745490 2.6019000000</div>
<div> O -0.0002112110 3.7520745490 4.3972110000</div><div> Zn -3.2494162470 7.5041772390 0.0000000000</div><div> O -3.2494162470 7.5041772390 1.9883719800</div><div> Zn -1.6249112110 6.5661374960 2.6019000000</div>
<div> O -1.6249112110 6.5661374960 4.3972110000</div><div> Zn 3.2493837530 1.8760513450 0.0000000000</div><div> O 3.24938375Zn 1.8760513450 1.9883719800</div><div> Zn 4.8738887890 0.9380116020 2.6019000000</div>
<div> O 4.8738887890 0.9380116020 4.3972110000</div><div> Zn 1.6246837530 4.6901142920 0.0000000000</div><div> O 1.62468375Zn 4.6901142920 1.9883719800</div><div> Zn 3.2491887890 3.7520745490 2.6019000000</div>
<div> O 3.2491887890 3.7520745490 4.3972110000</div><div> Zn -0.0000162470 7.5041772390 0.0000000000</div><div> O -0.0000162470 7.5041772390 1.9883719800</div><div> Zn 1.6244887890 6.5661374960 2.6019000000</div>
<div> O 1.6244887890 6.5661374960 4.3972110000</div><div> Zn 6.4987837530 1.8760513450 0.0000000000</div><div> O 6.49878375Zn 1.8760513450 1.9883719800</div><div> Zn 8.1232887890 0.9380116020 2.6019000000</div>
<div> O 8.1232887890 0.9380116020 4.3972110000</div><div> Zn 4.8740837530 4.6901142920 0.0000000000</div><div> O 4.87408375Zn 4.6901142920 1.9883719800</div><div> Zn 6.4985887890 3.7520745490 2.6019000000</div>
<div> O 6.4985887890 3.7520745490 4.3972110000</div><div> Zn 3.2493837530 7.5041772390 0.0000000000</div><div> O 3.24938375Zn 7.5041772390 1.9883719800</div><div> Zn 4.8738887890 6.5661374960 2.6019000000</div>
<div> O 4.8738887890 6.5661374960 4.3972110000</div><div>K_POINTS automatic</div><div> 1 1 1 1 1 1</div><div><br></div></div><br>-- <br>########################################<br>TAE BUM LEE<br>Dept. Chem. & Biochem<br>
Auburn Univ. AL. 36849<br>TEL.: 334-844-6912<br>e-mail: <a href="mailto:taebumlee@gmail.com">taebumlee@gmail.com</a><br>########################################<br>
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