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[<chengdaojian@gmail.com>]

Dear All Users,

I try to understand the adsorption of the single carbon on Ni(111) surface
using spin + paw. I can get the reasonable result for free Ni surface, but the
system with the carbon still can not converge by changing different settings.

Dr. Pierre-Matthieu Anglade suggests that I should use "iprcel 45", but it
seems that only iprcel=0 is allowed for nsppol >= 2. Is it right?

I hope you can give me some advice. 

(t11.in)
rprim
   .70710678  .0000000  .000000
 -0.35355339 0.6123724  .000000
   .000000    .000000  5.1961524
 
occopt 7
tsmear 0.01
kptopt 1          
 
#Definition of the atom types
ntypat 2          # There is only one type of atom
znucl 28 6         # The keyword "znucl" refers to the atomic number
ngkpt  4 4 1
nshiftk 1
shiftk  0.5 0.5 0.5

#Definition of the unit cell
acell 3*6.6567
#chkprim = 0
 
#Definition of the atoms
natom 6          
typat 1 1 1 1 1 2        
xred
   .00000000   .00000000   .00000000
   .33333333   .66666667   .11111111
   .66666667   .33333333   .22222222
   .00000000   .00000000   .33333333
   .33333333   .66666666   .44444444
   .33333333   .66666666   .55000000
 
natfix 3
iatfix 1 2 3
 
#The relaxation
ionmov 3
tolmxf 5.0d-4
ntime 200
ixc 11       
ecut 26    

pawecutdg 50.
getwfk -1
prteig 0 prtden 0
optforces 2

nsppol 2
spinat 0.0 0.0 4
       0.0 0.0 4
       0.0 0.0 4
       0.0 0.0 4
       0.0 0.0 4
       0.0 0.0 0
#Definition of the SCF procedure

diemac  100
diemix  0.2
iscf 17
pawovlp -1
nline  16
npulayit  30
nstep  200
toldff 1.0d-5
 
(t1x.files)
t11.in
t1x.out
t1xi
t1xo
t1x
../../Psps_for_tests/Ni.atompaw.gga.paw
../../Psps_for_tests/C-GGA-hard.paw

Thank you very much.

Best wishes,
Cheng Daojian
chengdaojian@gmail.com
2009-05-26
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