README
1
2This example shows how to use pw.x to calculate the total energy
3and the band structure of four simple systems (Fe, Al, Cu, Ni, Fe)
4in the non collinear case.
5
6The calculation proceeds as follows (for the meaning of the cited input
7variables see the appropriate INPUT_* file)
8
91) make a self-consistent calculation for Fe (input=fe.scf.in,
10 output=fe.scf.out). The number of computed bands is internally
11 computed as equal to the number of electrons in the unit cell
12 (16 in this case).
13
142) make a band structure calculation for Fe (input=fe.band.in,
15 output=fe.band.out).
16 The variable nbnd is explicitly set = 16.
17 The list of k points given in input is the list of point where the
18 bands are computed, the k-point weight is arbitrary and is not used.
19
203) make a self-consistent calculation for Fe with penalty functional
21 where each component of the magnetization of the two atoms
22 is constrained (input=fe.pen.in, output=fe.pen.out).
23 Iron is a metal : the smearing technique is used for the
24 calculation of the Fermi energy (a value for the broadening
25 degauss is provided).
26
274) make a self-consistent calculation for Fe with penalty functional
28 where the angle between the direction of the magnetization of each atom
29 and the z axis is constrained; mcons(1) = cosine of this angle.
30 (input=fe.angl.in, output=fe.angl.out).
31
325) make a self-consistent calculation for Fe with penalty functional
33 where each component of the total magnetization is constrained;
34 fixed_magnetization(ipol) = value of the magnetization.
35 (input=fe.total.in, output=fe.total.out).
36
376) make a self-consistent calculation for Cu (input=cu.scf.in,
38 output=cu.scf.out).
39 Copper is also a metal. In this case the tetrahedron method is used
40 for the calculation of the Fermi energy. K-points are automatically
41 generated.
42
437) make a band structure calculation for Cu (input=cu.band.in,
44 output=cu.band.out).
45 The variable nbnd is explicitly set = 8.
46 The list of k points given in input is the list of point where the
47 bands are computed, the k-point weight is arbitrary and is not used.
48
498) make a self-consistent calculation for Cu (input=cu.cg.in,
50 output=cu.cg.out) with cg diagonalization.
51
529) make a self-consistent calculation for Cu (input=cu.diis.in,
53 output=cu.diis.out) with diis diagonalization.
54
55
5610) make a self-consistent calculation for Ni (input=ni.scf.in,
57 output=ni.scf.out).
58 Nickel is a magnetic metal. A local-spin-density calculation is
59 performed by specifying nspin=2 and an initial guess for the
60 magnetization of each atomic species. This initial guess is used to
61 build spin-up and spin-down starting charges from superposition of
62 atomic charges.
63
6411) make a band structure calculation for Ni (input=ni.band.in,
65 output=ni.band.out).
66
6712) make a scf calculation of molecular oxygen relaxing the atoms.
68