偶刚刚接触pwscf,看到有些例子里的参数写成 7.D0、20.0D0,例如一个作Al(001)表面relax的输入文件里,特别不明白
ATOMIC_SPECIES
Al 1.D0 Al.vbc.UPF
里1.D0的意思,这个不是应该设置称Al的原子质量吗?
望指教,谢谢!!
&CONTROL
calculation = "relax",
outdir = "",
/
&SYSTEM
nosym = .TRUE.,
ibrav = 6,
celldm(1) = 5.3033D0,
celldm(3) = 7.D0,
nat = 5,
ntyp = 1,
ecutwfc = 20.D0,
occupations = "smearing",
smearing = "m-p",
degauss = 0.05D0,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_mode = "local-TF",
mixing_beta = 0.5D0,
/
&IONS
bfgs_ndim = 3,
upscale = 100.D0,
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
Al 1.D0 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.0000000 0.0000000 2.828426
Al 0.5000000 0.5000000 2.121320
Al 0.0000000 0.0000000 1.414213
Al 0.5000000 0.5000000 0.707107 0 0 0
Al 0.0000000 0.0000000 0.000000 0 0 0
K_POINTS
3
0.125 0.125 0.0 1.0
0.125 0.375 0.0 2.0
0.375 0.375 0.0 1.0 |