<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Since you defined there are 2 types of elements, but in ATOMIC_POSITIONS, you defined 3 kinds, i.e., Cu1, Cu2 and O1.<br>You have at least 2 choices. 1, remove the number behind elements' symble and combined Cu1 and Cu2 as one element, Cu; 2, change the parameter ntyp from 2 to 3.<br><br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2011-10-02 19:08:53,"ambesh dixit" <ambesh.espresso@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear all,<br><br> I tried to compile bulk CuO SCF calculation using following input file, which i built.........<br><br>&CONTROL
<br> calculation = 'scf' ,
<br> restart_mode = 'from_scratch' ,
<br> outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,
<br> pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,
<br> prefix = 'CuO' ,
<br> tstress = .true. ,
<br> tprnfor = .true. ,
<br> /
<br> &SYSTEM
<br> ibrav = 12,
<br> celldm(1) = 5.137,
<br> celldm(2) = 0.91356823,
<br> celldm(3) = 0.66731555,
<br> celldm(4) = -0.165839393,
<br> nat = 8,
<br> ntyp = 2,
<br> ecutwfc = 35 ,
<br> ecutrho = 240.0 ,
<br> nbnd = 50,
<br> occupations = 'smearing' ,
<br> degauss = 0.01 ,
<br> smearing = 'gaussian' ,
<br> nspin = 2 ,
<br> starting_magnetization(1) = 0.50,
<br> starting_magnetization(2) = -0.50,
<br>
<br> /
<br> &ELECTRONS
<br> conv_thr = 1.0d-6 ,
<br> mixing_mode = 'plain' ,
<br> mixing_beta = 0.3 ,
<br> mixing_fixed_ns = 0,
<br> /
<br>ATOMIC_SPECIES
<br> Cu1 63.546 Cu.pbe-paw_kj.UPF
<br> Cu2 63.546 Cu.pbe-paw_kj.UPF
<br> O1 15.99940 O.pbe-rrkjus.UPF
<br> <br>ATOMIC_POSITIONS crystal
<br> Cu1 0.250000000 0.250000000 0.000000000
<br> Cu2 0.750000000 0.750000000 0.000000000
<br> Cu2 0.750000000 0.250000000 0.500000000
<br> Cu1 0.250000000 0.750000000 0.500000000
<br> O1 0.000000000 0.419999987 0.250000000
<br> O1 0.000000000 0.580000043 0.750000000
<br> O1 0.500000000 0.919999957 0.250000000
<br> O1 0.500000000 0.080000013 0.750000000<br> <br>K_POINTS automatic
<br> 4 4 4 0 0 0 <br><br>After running pw.x i got following error............<br><br>Warning: card O1 15.9994 O.PBE-RRKJUS.UPF ignored<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from read_cards : error # 5<br> species O1 in ATOMIC_POSITIONS is nonexistent<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br>I dont understand why, evenwhen i visualize using VESTA or xcrysden, there is no problem in getting right monoclinic structure. Kindly suggest where is problem.<br>
<br><br><br>Thanks<br><br><br>
</blockquote></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>