I'm a new learner of ABINIT and I encoutered a problem with dmatpawu when I perform DFT+U calculations. According to the describtion of dmatpawu from abinit website, I should give two 5*5 matrices for dmatpawu when lpawu=2. But I got an error which states ABINIT looking for 200 array elements for dmatpawu. I don't understand why. Would someone very kindly to help me check the error?
Thanks very much in advance.
Yours Sincerely,
Shiyun
Here I paste the error I got and the input file.
[list=]
inread : ERROR -
Attempted to read ndig= 6 floating point digits,
from string(1:ndig) NTYPAT, to initialize a floating variable.
inarray :
An error occurred reading data for keyword " DMATPAWU",
looking for 200 array elements.
inarray : ERROR -
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !
[/list]
Code: Select all
# Crystalline V2O5 : relaxation
#restartxf -2
ndtset 2 # There are 10 sets of data
nsppol 2
nspden 2
spinat
0 0 2
0 0 0
0 0 0
0 0 -1
# GGA+U
usepawu 2
lpawu 2 -1
upawu 6.0 0.0 eV
jpawu 0.6 0.0 eV
#Density matrix
usedmatpu 4
dmatpawu
#Occupation matrix for spin 1 and atom 1
0.34626 -0.00783 0.00000 0.00000 0.00000
-0.00783 0.54494 0.00000 0.00000 0.00000
0.00000 0.00000 0.47850 -0.00841 -0.00275
0.00000 0.00000 -0.00841 0.34973 0.01008
0.00000 0.00000 -0.00275 0.01008 0.36332
#Occupation matrix for spin 1 and atom 2
0.34626 -0.00783 0.00000 0.00000 0.00000
-0.00783 0.54494 0.00000 0.00000 0.00000
0.00000 0.00000 0.47850 -0.00841 -0.00275
0.00000 0.00000 -0.00841 0.34973 0.01008
0.00000 0.00000 -0.00275 0.01008 0.36332
########### Definition of the atom types ###################
ntypat 2 # There are two types of atoms
znucl 23 8 # The keyword "znucl" refers to the atomic number of the
#Definition of the atoms
natom 14 # There are 14 atom per cell
typat 1 2 2 2 # 4 V atoms (first type), 10 O atoms (second type)
spgroup 59
spgaxor 5
spgorig 2
natrd 4 # number of atom read
xred
6.01180506706231E-01 2.50000000000000E-01 1.12164784624507E-01
4.31085164975180E-01 2.50000000000000E-01 9.90527888580827E-01
6.05402321024327E-01 2.50000000000000E-01 4.42282823196809E-01
7.50000000000000E-01 2.50000000000000E-01 2.00560821829411E-03
#Definition of the primitive cell and scale of Cartisien Coordinate
acell 11.544 3.571 4.383 angstrom # In unit of angstrom 1Bohr=0.5291772108 Anstrong
rprim 1.0 0.0 0.0 # Simple Cubic primitive vectors (to be scaled by acell)
0.0 1.0 0.0
0.0 0.0 1.0
##################################################################
######## Data set1: Optimize the atom coordinate ###########
optcell1 0 # optimisation of volume only, not modify rprim
ionmov1 2 #
tolmxf1 5.0e-5
toldff1 5.0e-6
####### Data set 2: Optimize the cell #############
optcell2 2 # optimisation of volume only, not modify rprim
ionmov2 2 #
tolmxf2 1.0e-4 # Tolerance on the maximal force for BFGS structure relaxation
toldff2 1.0e-5
ecutsm 0.5 # important for cell relaxation (optcell /=0)
getcell -1 # get cell parameter from previous out put data as input data
getxred -1 # get XRED from...
dilatmx 1.1
ntime 100 # give MD time steps or Broyden Stru Optim steps if ionmov=1 or 2
##################################################################
################ Exchange-correlation functional ##############
ixc 11 # GGA, Perdew-Burke-Ernzerhof GGA function
pawecutdg 80 # PAW-Energy Cutoff for the double grid
timopt 2
##################################################################
############## Definition of the k-point grid ################
kptopt 1 # Default value in fact. set up the k point according to ngkpt or
# kptrlatt, as well as nshiftk and shiftk.
ngkpt 4 6 6 # This is a 4x6x6 orthorhombic grid, based on the primitive vectors
nshiftk 1 # This is the default value in fact
shiftk 0.5 0.5 0.5
##################################################################
############### Definition of the SCF procedure ################
nstep 100 # Maximal number of SCF cycles
iscf 17 #
ecut 38.0