On Mon, 2014-03-03 at 00:15 -0800, funmi ayedun wrote: > But I ran into trouble because I could not view this structure using > xcrysden. please help me to get this problem solved. I have my input > file below:
it works for me (xcrysden v.1.5.53 contained in debian 7.4) P. > > &control > calculation = 'scf', > prefix='ZrO2' > pseudo_dir='./', > outdir='./', > / > &system > ibrav=6, celldm(1)= 9.072 celldm(3)= 1.2768, > nat=12, ntyp=2,occupations='smearing', > smearing='marzari-vanderbilt', degauss= 0.01 > ecutwfc= 100.0, ecutrho = 600.0 > / > &electrons > mixing_beta = 0.7 > diagonalization='davidson' > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > O 15.994 O.pbe-n-kjpaw_psl.0.1.UPF > Zr 91.224 Zr.pbe-spn-kjpaw_psl.0.2.3.UPF > ATOMIC_POSITIONS > Zr 0.000000000 0.000000000 0.090519367 > Zr 0.500000000 0.500000000 0.409433381 > O 0.300380806 0.300380806 0.090308778 > O 0.699619194 0.699619194 0.090308778 > O 0.199445385 0.800554615 0.409867331 > O 0.800554615 0.199445385 0.409867331 > Zr 0.000000000 0.000000000 0.728919716 > Zr 0.500000000 0.500000000 1.047902306 > O 0.300619301 0.300619301 0.728712349 > O 0.699380699 0.699380699 0.728712349 > O 0.199442876 0.800557124 1.047924157 > O 0.800557124 0.199442876 1.047924157 > K_POINTS (automatic) > 5 5 14 1 1 1 > > > While waiting for your response, I say big thanks. > Mrs. Ayedun Funmilayo, > Department of Physics, > Federal University of Agriculture, Abeokuta, > Ogun State , > Nigeria. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
