Dear Bertrand, Your atomic positions are rather off with a large gap between rumpled Ti layers. Perhaps you should double-check that your definition of the hcp unit cell matches that for ibrav=4 in the code. You can find this information in the Doc directory in your copy of espresso.
Besides, you should be able to check your structure for yourself using xcrysden (--pwi option). Best wishes, Hande On Wed, 2 Sep 2009, Bertrand SITAMTZE wrote: > > Dear all, > > Titanium belongs to the hexagonal P63/mmc > (n? 194) space group. I would like somebody to confirm that my attached > input section concerning the bravais lattice and specially the atomic > positions are good. > > &SYSTEM > ibrav=4 > celldm(1)=5.576203 > celldm(3)=1.587874 > nat=2 > ntyp=1 > ecutwfc=40.0 > / > &ELECTRONS > diagonalization='cg' > / > ATOMIC_SPECIES > Ti 47.867 Ti.pw91-nsp-van.UPF > ATOMIC_POSITIONS > Ti 0.3333? 0.6666? 0.2500 > Ti 0.6666? 0.3333? 0.7500 > K_POINTS automatic > 8 8 4 0 0 0 > > > Best regards > > ********************* > Bertrand SITAMTZE > PhD student > Department of Physics > University of Yaound? I-Cameroon > *********************** > > -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
