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
