24小时热门版块排行榜

返回列表

zbo007

铜虫 (小有名气)

应助: 1 (幼儿园)
金币: 414.5
散金: 20
红花: 7
帖子: 120
在线: 81小时
虫号: 1622404
注册: 2012-02-17
性别: GG
专业: 金属材料的微观结构

[求助] abinit 计算声子谱，第四步出现问题求助！

第二步用的 nqpt 1          # One qpt for each dataset (only 0 or 1 allowed)
                     # This is the default for all datasets and must
                     #  be explicitly turned off for dataset 1.

   qpt2 0.00000000E+00  0.00000000E+00  0.00000000E+00
   qpt3 0.00000000E+00  0.00000000E+00  0.00000000E+00
   qpt4  -1.25000000E-01 -2.50000000E-01  0.00000000E+00
   qpt5  -1.25000000E-01  5.00000000E-01  0.00000000E+00
   qpt6  -2.50000000E-01 -3.75000000E-01  0.00000000E+00
   qpt7  -1.25000000E-01 -3.75000000E-01  1.25000000E-01
   qpt8  -1.25000000E-01  2.50000000E-01  0.00000000E+00
   qpt9  -2.50000000E-01  3.75000000E-01  0.00000000E+00
   qpt10 -3.75000000E-01  5.00000000E-01  0.00000000E+00
   qpt11 -2.50000000E-01  5.00000000E-01  1.25000000E-01
   qpt12 -1.25000000E-01  0.00000000E+00  0.00000000E+00
   qpt13 -3.75000000E-01  0.00000000E+00  0.00000000E+00
然后mrgddb < al_3.in，第四步anaddb < al_4.files > al_4.log，出现
symdm9.F90:213:ERROR
Informations are missing in the DDB.
  The dynamical matrix number    2 cannot be built,
  since no blok with wavevector 0.000000E+00 2.500000E-01 2.500000E-01
  has been found.
  Action : add the required blok in the DDB, or modify your input file
第四步的文件为：
!Input file for the anaddb code. Analysis of the al DDB

!Flags
ifcflag 1    ! Interatomic force constant flag

!Wavevector grid number 1 (coarse grid, from DDB)
  brav 2    ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  ngqpt 4 4 4 ! Monkhorst-Pack indices
  nqshft  1       ! number of q-points in repeated basic q-cell
  q1shft  3*0.0

!Effective charges
   asr 1    ! Acoustic Sum Rule. 1 => imposed asymetrically
  chneut 1    ! Charge neutrality requirement for effective charges.

!Interatomic force constant info
  dipdip  1    ! Dipole-dipole interaction treatment
  ifcana  1    ! Analysis of the IFCs
  ifcout 20    ! Number of IFC's written in the output, per atom
  natifc  1    ! Number of atoms in the cell for which ifc's are analysed
atifc  1    ! List of atoms

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
  symdynmat 0

回复此楼