>>> &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
Another suggestion: if 0.3333 is an approximation to 1/3, you need to use more significant digits in order for the symmetry checking subroutine to recognize all symmetry operations (at least 6 digits, I guess. See PW/eqvect.f90). GS >>> K_POINTS automatic >>> 8 8 4 0 0 0 >>> >>> >>> Best regards >>> >>> ********************* >>> Bertrand SITAMTZE >>> PhD student >>> Department of Physics >>> University of Yaound? I-Cameroon >>> *********************** >>> >>> >>> >> >> >> >> > > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
