Dear Paolo Thanks now it works Sorry but i have another question: where or how can i find the Bravais lattice vectors for a system?? Is there some tools or web site?? Thanks a lot again. > Il giorno 08 giu 2016, alle ore 20:06, Paolo Giannozzi > <[email protected]> ha scritto: > > You should first of all figure out if your data is for "unique axis b" > or "unique axis c". I think it is for the former case, so you should > specifiy "uniqueb=.true.". See also the input documentation of pw.x. > You also need to know the Wyckoff sites for your crystal: > http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list > > Paolo > > On Wed, Jun 8, 2016 at 11:17 AM, Lorenzo Donà <[email protected]> > wrote: >> Good morning to everyone >> I am performing this calculation on a monoclinic system: Symmetry >> information: >> Monoclinic crystal system. >> Space group number : 15 >> Hall symbol : -I 2ya >> Hermann-Mauguin symbol : I12/a1 >> Symmetry equivalent sites: >> 1 x, y, z >> 2 -x, -y, -z >> 3 -x+1/2, y, -z >> 4 x+1/2, -y, z >> >> Lattice parameters: >> a b c >> 23.8688000 11.1968000 7.8252000 >> alpha beta gamma >> 90.0000000 95.4750000 90.0000000 >> Bravais lattice vectors : >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.4690977 0.0000000 >> 0.4843601 0.2345489 0.1631733 >> in which the number of atom is 72 but in my pw.x output I found 80 atoms. >> this is my input: >> >> &control >> >> calculation='relax' >> >> pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo/' >> >> verbosity= high, >> >> / >> >> &system >> >> a= 23.8688, b= 11.1968, c= 7.8252, cosab= 0.417083157, space_group = 15, >> >> nat= 20, ntyp= 4, >> >> ecutwfc =15.0, >> >> rhombohedral= .false. >> >> / >> >> &electrons >> >> diagonalization='david' >> >> mixing_beta = 0.7 >> >> conv_thr= 1.0e-7 >> >> / >> >> &ions >> >> ion_dynamics='bfgs' >> >> / >> >> ATOMIC_SPECIES >> >> Zr 91.224 Zr.pbe-mt_fhi.UPF >> >> C 12.010 C.pbe-mt_fhi.UPF >> >> O 16.00 O.pbe-mt_fhi.UPF >> >> H 1.00 H.pbe-mt_fhi.UPF >> >> ATOMIC_POSITIONS crystal_sg >> >> Zr 0.8055700 0.2260400 0.1404400 >> >> O 0.7837400 0.2764700 0.3778600 >> >> O 0.7887800 0.0352700 0.0965300 >> >> O 0.8863700 0.2930100 0.0648300 >> >> O 0.7894200 0.4193200 0.0923400 >> >> O 0.8721000 0.1295600 -0.7030000 >> >> C 0.8994700 0.1401400 0.4427600 >> >> C 0.9514400 0.0679000 0.4731700 >> >> C 0.9682300 -0.0035900 0.3401200 >> >> C 0.0168300 -0.0717400 0.3668600 >> >> C -0.2965000 -0.2104000 -0.0790000 >> >> C -0.7034500 -0.6656900 0.0788000 >> >> H 0.9426100 -0.0042000 0.2174500 >> >> H 0.0307000 0.8716500 0.2661000 >> >> H 0.3320300 0.3845300 0.1396500 >> >> H 0.6681300 0.8400300 0.8596200 >> >> C 0.7500000 0.4711800 0.0000000 >> >> C 0.7500000 0.9838200 0.0000000 >> >> C 0.7500000 0.8516100 0.0000000 >> >> C 0.7500000 0.6036500 0.0000000 >> >> >> Can you tell me where I am making a mistake?? >> thanks a lot >> dearly >> lorenzo >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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