The ABINIT Users Mailing List ( CLOSED )

[sara yazdani <sarayazdani@yahoo.com>]

Dear Sir,

Thanks for your kind reply.
1. Regarding Herald Warning: I took your advice and downloaded the source file
of ABINIT-5.6.0., the warning didn't occur. But, I did the same thing for
ABINIT-5.4.4 (again) and this warning still occurs.

2. Regarding the scfcge warning, I inserted nline 10, but no difference, below
is my input file which does not converge.I would be very thankful to know 
where
I am wrong:

(This is a calculation on a single layer according to: X. Hu and Z.C. Tu, 
Phys.
Rev. B 74, 035434 (2006))

#Structural optimisation
#Definition of the unit cell
#**********************************
#
prtvol -1
acell 6.141497 6.141497 49.195125
angdeg 90 90 120

#Definition of the atoms
#*********************
natom 2   
ntypat 2  
znucl 30 8
typat 1 2
xred  0.0  1/3  0.0         
      1/3  0.0  1/8   
ixc 2

#Definition of the scf procedure
#******************************

iscf 5  
nstep  500

#Definition of the plane wave basis
#************************************

ecut  35
ecutsm 0.5
dilatmx 1.05
kptopt 1
kptrlatt   
6   0   0
0   6   0
0   0   1
nshiftk   2
shiftk
0.5 0.0 0.0
0.0 0.5 0.0

#Structural relaxation
#*********************   
ionmov 3   
optcell 2
toldfe 1.0d-6   
tolmxf 5.0d-6
ntime 100   
diemac 12   
diemix 0.1
nline 10