ABINIT Discussion Forums

Hi everyone,

I used the following script to test ecut of cuni alloy. However, there were some WARNING information existed in the output file.

WARNING - These should obey zval-nelect_occ=charge to better than 0.10E-10
Action : check input file for occ,wtk, and charge.
Note that wtk is NOT automatically normalized when occopt=2,
but IS automatically normalized otherwise.

print_ij: WARNING -
The matrix seems to have high value(s) !
( 30 components have a value greater than 10.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...

How to adjust the input setting? Any other questions in the input script?

#Definition ecut of the unit cell
ndtset 15
ecut: 8
ecut+ 2

#ground state calculation
iscf 17
ixc 1

#Defintion of the unit cell
acell 3*6.8314
occopt 3
optcell 0
ntime 50
dilatmx 1.5
ecutsm 0.5

rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

pawovlp 30

#Definition of the atom types
ntypat 2
znucl 29 28

#Definition of the atoms
natom 4
typat 2 2 1 1
xred
0.0 0.0 0.0
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
chkprim 0

#Gives the number of band, explicitely
nband 50

#Definition of the planewave basis set
#ecut 26.0
pawecutdg 40.0

#Definition of the k-point grid
kptopt 1
ngkpt 12 12 12
nshiftk 4
shiftk
0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

#Definition of the SCF procedure
nstep 60
toldfe 1.0d-8
prtwf 0

Thanks in advance.

Best regards,
Pan

You probably have a problem with your psps.
Try to download them from here http://www.wfu.edu/~natalie/papers/pwpa ... index.html,
Here you can see test results, see e. g. http://www.wfu.edu/~natalie/papers/pwpa ... A_plot.png

Redards

maxim wrote:You probably have a problem with your psps.
Try to download them from here http://www.wfu.edu/~natalie/papers/pwpa ... index.html,
Here you can see test results, see e. g. http://www.wfu.edu/~natalie/papers/pwpa ... A_plot.png

Redards

Thank you very much.