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[taokun76@hotmail.com]

Dear abinit user,

When I calculated the magnetism of the bcc Fe with the PAW potential 
downloaded from the website, I got a correct result. However, when a slab 
calculation of bcc Fe with five Fe layers and 3 vacuum layers was performed 
(PAW potential), it had some difficulties to convergence,even if "ecut" was 
increased to 60Ha.

Attached below is my input file. Did anyone has similiar experiences? Any 
comments would be appreciated, thanks in advance!


# Fe normal bcc structure for test of a ferromagnetic calculation (PAW method)

nband 96

ecut 60
pawecutdg 120

#spin related quantities
spinat 0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
nsppol 2

#print the results
prtdos 1
prtden 1

#relaxation
ionmov 3
tolmxf 5.0d-4
ntime 100

iscf 14
occopt 3
tsmear 0.01

kptopt 1
ngkpt 4 4 1
nshiftk 1
shiftk 0.5  0.0  0.0
       0.0  0.5  0.0

acell 3*5.38
rprim 1.0  0.0  0.0
      0.0  1.0  0.0
      0.0  0.0  4.0

natom 5
ntypat 1
typat 5*1
znucl 26
xcart  3*0
       3*2.69
       2*0     5.38
       2*2.69  8.07
       2*0     10.76

nstep 100
toldfe 1.0d-6