mirror of https://gitlab.com/QEF/q-e.git
cd3e42a1a3
For fermi_proj.f90, unused variables are removed. Also, .frmsf files in the reference of the FermiSurfer example had incorrect Fermi velocity and reciprocal lattice vectors. 1, nspin=2 case When atomic-proj.xml was written, the outermost loop was k and the second outermost was spin. However, when it was read, the outermost loop was spin (the same as nks loop). This file is also used in molecularpdos.f90, therfore I modified as in this commit. 2, nspin=4 case For noncolinear case, read_atomic_proj routine raised 'mismatch' error because ns = 1 while ns_ = 4. |
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| .. | ||
| FS_b2pz.out | ||
| FS_vf.out | ||
| b2pz.frmsf | ||
| mgb2.pdos_atm#1(Mg)_wfc#1(s) | ||
| mgb2.pdos_atm#1(Mg)_wfc#2(p) | ||
| mgb2.pdos_atm#2(B)_wfc#1(s) | ||
| mgb2.pdos_atm#2(B)_wfc#2(p) | ||
| mgb2.pdos_atm#3(B)_wfc#1(s) | ||
| mgb2.pdos_atm#3(B)_wfc#2(p) | ||
| mgb2.pdos_tot | ||
| mgb2.proj.in | ||
| mgb2.proj.out | ||
| mgb2.scf.in | ||
| mgb2.scf.out | ||
| vfermi.frmsf | ||