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Btw, why use a supercell?<br>
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<div id="AppleMailSignature">Sent from a tiny keyboard... Contact info:
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On 2 Feb 2018, at 10:07, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br>
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<div dir="ltr">Lines with "/" should be used to close namelists, not cards. Remove the two at the end of cards ATOMIC_ POSITIONS and CELL_PARAMETERS<br>
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<div class="gmail_extra">P.<br>
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<div class="gmail_quote">On Fri, Feb 2, 2018 at 8:34 AM, Krishnendu Mukherjee <span dir="ltr">
<<a href="mailto:krishnendu.mukherjee789@gmail.com" target="_blank">krishnendu.mukherjee789@gmail.com</a>></span> wrote:<br>
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Dear experts,<br>
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I am interested in calculation of elastic constants of Zr using a supercell of 2*2*2. I have used ibrav=0. I used the following input:<br>
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cat > thermo_control << EOF<br>
&INPUT_THERMO<br>
what='mur_lc_elastic_<wbr>constants',<br>
frozen_ions=.FALSE.<br>
/<br>
EOF<br>
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cat > <a href="http://zr.elastic.in" target="_blank">zr.elastic.in</a> << EOF<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='zr',<br>
tstress = .true., <br>
tprnfor = .true.,<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/'<br>
/<br>
&system<br>
ibrav= 0, <br>
nat= 16, <br>
ntyp= 1,<br>
ecutwfc=50.0,<br>
ecutrho = 430,<br>
occupations='smearing', <br>
smearing='marzari-vanderbilt', <br>
degauss=0.02<br>
starting_magnetization(1) = 0.7, <br>
/<br>
&electrons<br>
conv_thr = 1.0d-12<br>
/<br>
ATOMIC_SPECIES<br>
Zr 91.22 Zr.pz-spn-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
Zr 0.000000 1.870038 1.289000<br>
Zr 3.239000 3.740075 9.023001<br>
Zr 1.619500 4.675094 1.289000<br>
Zr 1.619500 0.935019 9.023001<br>
Zr -1.619500 4.675094 1.289000<br>
Zr 4.858500 0.935019 9.023001<br>
Zr 3.239000 3.740075 3.867000<br>
Zr 1.619500 0.935019 3.867000<br>
Zr 4.858500 0.935019 3.867000<br>
Zr 0.000000 1.870038 6.445000<br>
Zr 1.619500 4.675094 6.445000<br>
Zr -1.619500 4.675094 6.445000<br>
Zr 3.239000 1.870038 1.289000<br>
Zr 0.000000 3.740075 9.023001<br>
Zr 0.000000 3.740075 3.867000<br>
Zr 3.239000 1.870038 6.445000<br>
/<br>
CELL_PARAMETERS (ANGSTROM)<br>
6.4780001640 0.0000000000 0.0000000000<br>
-3.2390000820 5.6101127078 0.0000000000<br>
0.0000000000 0.0000000000 10.3120002747<br>
/<br>
K_POINTS AUTOMATIC<br>
5 5 3 0 0 0<br>
EOF<br>
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Can you kindly let me know why I am getting the following error:<br>
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from card_atomic_positions : error # 2<br>
two occurrences<br>
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I will be grateful if you can help me in solving the problem.<br>
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<div>Thanks,<br>
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<div>Regards,<br>
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<div>krish<span class="HOEnZb"><font color="#888888"><br>
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<span class="HOEnZb"><font color="#888888">
<div>-- <br>
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<div>Dr. Krishnendu Mukherjee,</div>
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<div>Principal Scientist,</div>
<div>CSIR-NML,</div>
<div>Jamshedpur.</div>
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-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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