abinit学习日记二——tbase1_1.abi

接下来需要熟悉一下输入文件每个参数的含义，先把tbase1_1.abi文件原文贴在这里

# H2 molecule in a big box
#
# In this input file, the location of the information on this or that line
# is not important : a keyword is located by the parser, and the related
# information should follow. Still, this file is strongly structured, for pedagogical purpose.
# The "#" symbol indicates the beginning of a comment : the remaining
# of the line will be skipped.

#Definition of the unit cell
acell 10 10 10    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)
#rprim 1 0 0  0 1 0  0 0 1 # This line, defining orthogonal primitive vectors,
                           # is commented, because it is precisely the default value of rprim

#Definition of the atom types and pseudopotentials
ntypat 1          # There is only one type of atom
znucl 1           # The keyword "znucl" refers to the atomic number of the possible type(s) of atom.
                  # Here, the only type is Hydrogen. The pseudopotential(s)
                  # mentioned after the keyword "pseudos" should correspond to this type of atom.
pp_dirpath "$ABI_PSPDIR"                 # This is the path to the directory were pseudopotentials for tests are stored
pseudos "Psdj_nc_sr_04_pw_std_psp8/H.psp8"  # Name and location of the pseudopotential
                  # This pseudopotential comes from the pseudodojo site http://www.pseudo-dojo.org/  (NC SR LDA standard),
                  # and was generated using the LDA exchange-correlation functional (PW=Perdew-Wang, ixc=-1012).
                  # By default, abinit uses the same exchange-correlation functional than the one of the input pseudopotential(s)

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Hydrogen
xcart             # This keyword indicates that the location of the atoms
                  # will follow, one triplet of number for each atom
  -0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 1, in Bohr
   0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 2, in Bohr

#Numerical parameters of the calculation : planewave basis set and k point grid
ecut 10.0         # Maximal plane-wave kinetic energy cut-off, in Hartree
kptopt 0          # Enter the k points manually
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Parameters for the SCF procedure
nstep 10          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
                  # This value is way too large for most realistic studies of materials
diemac 2.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules in a big box

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   tbase1_1.abo, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords =
#%% description = H2 molecule in a big box
#%%<END TEST_INFO>

相关解析均在原文中用中文加以解释：

# H2 molecule in a big box      一个大盒子中的氢分子
#
# In this input file, the location of the information on this or that line
# is not important : a keyword is located by the parser, and the related
# information should follow. Still, this file is strongly structured, for pedagogical purpose.
# The "#" symbol indicates the beginning of a comment : the remaining
# of the line will be skipped.

#Definition of the unit cell     
#定义晶胞
acell 10 10 10    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)
#参数acell给出晶胞边长。晶胞是个立方晶胞，三条边长度都是10波尔
#rprim 1 0 0  0 1 0  0 0 1 # This line, defining orthogonal primitive vectors,
                           # is commented, because it is precisely the default value of rprim
#参数rprim给出晶胞方向。100，010，001是三条单位基矢的方向，说明是个立方晶胞
---------------------------------------------------------------------------------------------------------------------------
#Definition of the atom types and pseudopotentials
#定义原子类型和赝势
ntypat 1          # There is only one type of atom
#只有一种原子类型
znucl 1           # The keyword "znucl" refers to the atomic number of the possible type(s) of atom.
                  # Here, the only type is Hydrogen. The pseudopotential(s)
                  # mentioned after the keyword "pseudos" should correspond to this type of atom.
#原子序数为1，说明原子是氢原子
pp_dirpath "$ABI_PSPDIR"                 # This is the path to the directory were pseudopotentials for tests are stored
pseudos "Psdj_nc_sr_04_pw_std_psp8/H.psp8"  # Name and location of the pseudopotential
                  # This pseudopotential comes from the pseudodojo site http://www.pseudo-dojo.org/  (NC SR LDA standard),
                  # and was generated using the LDA exchange-correlation functional (PW=Perdew-Wang, ixc=-1012).
                  # By default, abinit uses the same exchange-correlation functional than the one of the input pseudopotential(s)
#在$ABI_PSPDIR路径中自动找到氢原子的赝势文件Psdj_nc_sr_04_pw_std_psp8/H.psp8
---------------------------------------------------------------------------------------------------------------------------
#Definition of the atoms
#定义原子
natom 2           # There are two atoms
#两个氢原子
typat 1 1         # They both are of type 1, that is, Hydrogen
#原子序数都是1，都是氢原子
xcart             # This keyword indicates that the location of the atoms
                  # will follow, one triplet of number for each atom
  -0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 1, in Bohr
   0.7 0.0 0.0    # Triplet giving the cartesian coordinates of atom 2, in Bohr
#笛卡尔坐标系标出原子位置，一个是(-0.7 0.0 0.0)，一个是(0.7 0.0 0.0)，两个原子相距1.4波尔，约为0.74埃
---------------------------------------------------------------------------------------------------------------------------
#Numerical parameters of the calculation : planewave basis set and k point grid
ecut 10.0         # Maximal plane-wave kinetic energy cut-off, in Hartree
#平面波截断动能10.0Ha（≈ 272 eV）
kptopt 0          # Enter the k points manually
k 点由用户手动列出
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0
#手动提供的 k 点总数 = 1
---------------------------------------------------------------------------------------------------------------------------
#Parameters for the SCF procedure
nstep 10          # Maximal number of SCF cycles
#最大循环步数
toldfe 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
                  # This value is way too large for most realistic studies of materials
#能量收敛阈值
diemac 2.0        # Although this is not mandatory, it is worth to
#介电预条件        # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules in a big box

##############################################################
# This section is used only for regression testing of ABINIT #    测试脚本，忽略
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   tbase1_1.abo, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords =
#%% description = H2 molecule in a big box
#%%<END TEST_INFO>

所有参数的解释全都列在了字典中，按需查看

至此，tbase1_1.abi 的输入文件应该已经基本看懂了，需要补充的是一些对应的物理知识，等我抽空学明白之后会加在文章下方。