[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

On 06/30/2011 03:48 PM, Stefano de Gironcoli wrote: > for certain bravais lattice (notably the cubic ones) XCrysDen sometime > recognizes the conventional unit cell (the cube). > pw always works in the primitive unit cell, the one defined by the > fundamental lattice vectors. > > Beware that this

[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

for certain bravais lattice (notably the cubic ones) XCrysDen sometime recognizes the conventional unit cell (the cube). pw always works in the primitive unit cell, the one defined by the fundamental lattice vectors. Beware that this depends on your input. if you define an FCC crystal using a

[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

On 06/29/2011 02:29 PM, Paolo Giannozzi wrote: > On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote: > >> > For a set of lattice vectors used for our supercell, the corresponding >> > reciprocal vectors may have two different forms: > no, the three vectors that generate the reciprocal lattice are

[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote: > For a set of lattice vectors used for our supercell, the corresponding > reciprocal vectors may have two different forms: no, the three vectors that generate the reciprocal lattice are uniquely determined by the three lattice vectors that

[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

Hi all, For a set of lattice vectors used for our supercell, the corresponding reciprocal vectors may have two different forms: reciprocal CONVENTIONAL vectors and reciprocal PRIMITIVE vectors. In this case, the coordinates of K point used in the calculations should reference to

[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

Hi Hongsheng, You can find definitions of lattice vectors in INPUT_PW.txt and calculate reciprocal vectors according to definition of reciprocal vector. The name sometimes doesn't matter. Best Wishes jia On Tue, Jun 28, 2011 at 8:16 PM, Hongsheng Zhao wrote: > Hi all, > > For a set of lattice