Berkeley GW学习笔记
DFT在预测结构性质时常表现良好，但是在预测band gap上不尽如人意。 对于这类与激发态相关的性质，更严格的处理应该是在多体微扰理论(MBPT)的框架下进行。
kgrid.inp
nk1 nk2 nk3 ! numbers of k-points in crystal coordinates (b1,b2,b3)
dk1 dk2 dk3 ! k-grid offset (0.0 unshifted, 1.0 shifted by bj/nkj)
dq1 dq2 dq3 ! a small q-shift (0.0 unshifted, 1.0 shifted by bj)
a1x a1y a1z ! lattice vectors in Cartesian coordinates (x,y,z)
a2x a2y a2z ! in arbitrary units (bohr, angstrom, lattice parameter)
a3x a3y a3z !
n ! number of atoms in the unit cell
s1 x1 y1 z1 ! atomic species and positions in Cartesian coordinates (x,y,z)
........... ! in the same units as the lattice vectors
sn xn yn zn !
nr1 nr2 nr3 ! size of FFT grid
trs ! if set to .true., use time-reversal symmetry (do not use this for BerkeleyGW)
Cartesian ! OPTIONAL: set to .true. for k-points in Cartesian coordinates (only in the log file)
octopus ! OPTIONAL: set to .true. to write output file in format suitable for Octopus
ERROR: Selected number of bands breaks degenerate subspace.
degeneracy_check.x WFN
From proc 0: ERROR: insufficient number of k-point blocks in file eqp_co.dat
很可能epsilon.inp 的number_qpoints 或sigma.inp 的number_kpoints数错了，这一报错常见于Berkeley GW1.1. 建议使用Berkeley GW2.1版本的inteqp.real.x