On Mon, Jun 27, 2016 at 11:17:47AM +0200, Luciano Ortenzi wrote: > > > is a*b*c=1002,09359 Bohr^3. > > Here is the struct file. > Best! > > Title > CXY LATTICE,NONEQUIV.ATOMS: 1 64_Cmca > MODE OF CALC=RELA unit=ang > 6.264445 19.558673 8.178738 90.000000 90.000000 90.000000 &&&
Be careful with the units: #! /usr/bin/octave -f format long cell = [6.264445 19.558673 8.178738]; volume=prod(cell) volume = 1002.09358630267 # ansgtrom**3 per ¿8 atoms? volume = prod(cell*0.5291771) volume = 148.494855591321 # bohr**3 ¿per 8 atoms? Have a productive week, Víctor Luaña -- . . "In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: <vic...@fluor.quimica.uniovi.es> ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: <http://azufre.quimica.uniovi.es/> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> git-hub: <https://github.com/aoterodelaroza> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html