ABINIT-OPT计算输入输出浅析

0.准备输入文件

运行命令

abinit < SrB3C3.files > SrB3C3.log

a.SrB3C3.files-所有要用到的文件目录及tmp目录

SrB3C3.in
SrB3C3.out
SrB3C3_i
SrB3C3_o
./tmp
/home/yanming/psp/38sr.2.hgh
/home/yanming/psp/5b.3.hgh
/home/yanming/psp/6c.4.hgh

1. SrB3C3.in : 主要输入参数的控制文件

这个文件我是通过DFT-CP软件包自动准备的，也可以自己准备
每个参数都可以在这个网址查到具体意思

https://docs.abinit.org/#input-variables-to-abinit

a. DEFAULT OPTIONS

     nstep  100         ! 最大自洽步数
     toldfe  1.0d-5 eV  ! 能量精度
     occopt  3          ! Fermi-Dirac smearing 半导体金属不同，具体查阅手册
     tsmear  0.005      ! smearing factor (temperature)
     prtvol  3          ! 打印输出文件
     prtwf   0          ! 0 = DO NOT write WFK; 1=write WFK(基态波函数)
!    istwfk  (NKPT)*1   ! Used for generate WFK for nonlocal

b.CHEMICAL SYSTEM

材料相关，原子类型，个数，能带数

     ntypat  3         ! number of different element types
     znucl  38 5 6      ! element number of each element.
     natom 14         ! number of atom in unit cell
     nband 60         ! number of bands

c.STARTING GEOMETRY

晶格结构相关
typat 1 2 3
xred
给的是每个原子的WK位置，有几个不同的WK位置给几行

     acell  9.224794 9.224794 9.224794 bohr         ! conventional cell parameters
     angdeg  90.000000 90.000000 90.000000          ! conventional cell angles
     spgroup  223          ! IUC space group number
     chkprim  0            ! do not check for primitive cell
     spgorig  1            ! Space group setting
     natrd  3           ! Number of atoms listed below - total sites
     typat  1 2 3     ! identity of each atom listed
     xred               ! reduced coordinates of each atom listed
     0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
     -1.2325951644E-32 5.0000000000E-01 2.5000000000E-01
     -1.2325951644E-32 2.5000000000E-01 5.0000000000E-01

d.MESH OF KPOINTS

K网格相关设置

     ngkpt 13 13 13     ! ngkpt based on old input file
     shiftk  0.000000 0.000000 0.000000   ! Shift of kpoints based on old input file

e. PLANEWAVE AND ECUT

ECUT相关参数

!    ndtset 0        ! number of ecut value to test
!    ecut: 0         ! starting ecut value
!    ecut+ 0         ! ecut increment per test
!    getden -1       ! re-use electron density
     ecut 65         ! ecut value, corresponding to lambda = 0.551072 bohr

f.GEOMETRY OPTIMIZATION

结构优化相关参数

     ionmov 3        ! optimization algorithm, change to 2 if 3 does not work
     ntime 50        ! max move steps, normally okay
     prtden 0        ! do not output _DEN file
     optcell 2       ! 0 = only ionic position; 2 = total optimization
     dilatmx 1.105   ! max acell increase. Can set to 1 if optcell = 0
     ecutsm 13.6 eV  ! basis set smearing, normally okay

g.SPIN POLARIZATION

自旋参数

!    nsppol 2        ! 1 = non spin polarized 2 = spin polarized
!    nspinor 1       ! 1 = no spin-orbit coupling 2 = spin orbit coupling
!    nspden 2        ! 1 = no spin 2 = scalar 4 = vector magnetization
!    spinat 14*1.0   ! initial magnetization, unit: hbar/2

h.CP CALCULATIONS

化学压强计算相关参数
重要参数： scalecart1，scalecart2 ， scalecart3体积扩大收缩相关
ngfft：这个网格要测试收敛，且是12的倍数

!    boxcutmin 3         ! fining ngfft grid; normally unnecessary
!    ndtset 3            ! number of datasets
!    scalecart1 3*1.005  ! volume expansion
!    scalecart2 3*1.000  ! constant volume
!    scalecart3 3*0.995  ! volume contraction
!    usekden 1           ! calculate kinetic density KDEN file
!    prtkden 1           ! print kinetic density KDEN file
!    prtpot 1            ! print KS potential POT file
!    prtvha 1            ! print Hartree potential VHA file
!    prtvxc 1            ! print exchange-correlation potential VXC file
!    prtvhxc 1           ! print sum of Hatree and XC potential VHXC file
!    ngfft 72 72 72      ! fast Fourier transform grid, all numbers must be multiply of 12

i. DOS CALCULATION

DOS计算相关参数

!    ndtset 2                 ! number of datasets
!    prtdos1 2                ! output total DOS, tetrahedron method
!    prtdos2 3                ! output dos by atom, (projected DOS)
!    ratsph (Calc. Radius)    ! calculated atomic radius