# =====  结构信息 ======
 natom 12
 ntypat 2
 typat
 1 1 1
 1 2 2
 2 2 2
 2 2 2
 znucl 72 8
 xred
    0.5333199700    0.2680238800    0.0912060400
    0.4666722900    0.7319747300    0.5912063400
    0.0333277100    0.7319747300    0.0912063400
    0.9666800300    0.2680238800    0.5912060400
    0.7360827100    0.5412515000    0.8424062300
    0.2639184400    0.4587480800    0.3424061700
    0.2360815600    0.4587480800    0.8424061700
    0.7639172900    0.5412515000    0.3424062300
    0.1316172600    0.9270748600    0.4543879400
    0.8683809100    0.0729269500    0.9543873000
    0.6316190900    0.0729269500    0.4543873000
    0.3683827400    0.9270748600    0.9543879400
 acell    1.0    1.0    1.0
 rprim
    9.8518754892    0.0000000000    0.0000000000
    0.0000000000    9.4639194398  -4.1489046927d-05
    0.0000000000    0.0000000000    9.5048548006

# ====== 计算参数 ======
nsym 1
chkprim 0
ecut 25
pawecutdg 50
kptopt 1
ngkpt 8 8 8
nshiftk 1
shiftk 0.0 0.0 0.0
symmorphi 0
# spgroup 29

# ====== SCF 设置 ======
nstep 100
# diemac 12.0
toldfe 1.0d-13

# ====== DFT+U 设置 ======
# usepawu 2
# lpawu 2 -1 -1
# upawu 3.0 0.0 0.0 eV
# jpawu 0.0 0.0 0.0 eV

# ====== 结构优化 ======
ionmov 22
optcell 2
ntime 50
tolmxf 2.0d-4
# restartxf -2
pawovlp 15
dilatmx 1.05
# toldff 2.0d-4
chkdilatmx 1

# ====== 电场设置（Berry phase） ======
nband 48
berryopt 14
red_efieldbar     0.00000000E+00  0.00000000E+00  7.43071691E-03
# nberry 1
# bdberry 1 72

# ====== 伪势列表 ======
pseudos "/data/home/kzhang/lzx/abinit-calcu/paw-sr-11_pbesol_standard_xml/Hf.xml, /data/home/kzhang/lzx/abinit-calcu/paw-sr-11_pbesol_standard_xml/O.xml"