Btw, why use a supercell? Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact
On 2 Feb 2018, at 10:07, Paolo Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>> wrote: Lines with "/" should be used to close namelists, not cards. Remove the two at the end of cards ATOMIC_ POSITIONS and CELL_PARAMETERS P. On Fri, Feb 2, 2018 at 8:34 AM, Krishnendu Mukherjee <krishnendu.mukherjee...@gmail.com<mailto:krishnendu.mukherjee...@gmail.com>> wrote: Dear experts, 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: cat > thermo_control << EOF &INPUT_THERMO what='mur_lc_elastic_constants', frozen_ions=.FALSE. / EOF cat > zr.elastic.in<http://zr.elastic.in> << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='zr', tstress = .true., tprnfor = .true., pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 0, nat= 16, ntyp= 1, ecutwfc=50.0, ecutrho = 430, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02 starting_magnetization(1) = 0.7, / &electrons conv_thr = 1.0d-12 / ATOMIC_SPECIES Zr 91.22 Zr.pz-spn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (angstrom) Zr 0.000000 1.870038 1.289000 Zr 3.239000 3.740075 9.023001 Zr 1.619500 4.675094 1.289000 Zr 1.619500 0.935019 9.023001 Zr -1.619500 4.675094 1.289000 Zr 4.858500 0.935019 9.023001 Zr 3.239000 3.740075 3.867000 Zr 1.619500 0.935019 3.867000 Zr 4.858500 0.935019 3.867000 Zr 0.000000 1.870038 6.445000 Zr 1.619500 4.675094 6.445000 Zr -1.619500 4.675094 6.445000 Zr 3.239000 1.870038 1.289000 Zr 0.000000 3.740075 9.023001 Zr 0.000000 3.740075 3.867000 Zr 3.239000 1.870038 6.445000 / CELL_PARAMETERS (ANGSTROM) 6.4780001640 0.0000000000 0.0000000000 -3.2390000820 5.6101127078 0.0000000000 0.0000000000 0.0000000000 10.3120002747 / K_POINTS AUTOMATIC 5 5 3 0 0 0 EOF Can you kindly let me know why I am getting the following error: from card_atomic_positions : error # 2 two occurrences I will be grateful if you can help me in solving the problem. Thanks, Regards, krish -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum
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