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[yunhee.chang@kriss.re.kr]

Dear abinit users,

A day before yesterday I posted this kind of problem,
but there is no reply, so I try to do it again.

I'm calculating Indium metal on Si(111) surface using slab unit cell.
When I relaxed atomic structure using conjugate gradient method (ionmov=4),
the potential redisdual of atomic relaxation step 
does not converged until the value of vres2 is 2E-01.
It's quite large value to consider that is converged.
At that time, deltaE is already converged, so their step is stopped.

On the other hand, in the electronic optimization step,
the vres2 is converged to order of ~4E-03.
That is attached below.

Isn't it important of value of vres2 in atomic relaxation step 
in Conjugate Gradient method?
Could I ignore the value of vres2's criterion?

Please, help me.
Would you give me any comment?

Best regards,
Yunhee Chang


-------------------------------------------------------------------------
output
     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 ETOT  1  -346.93326453127    -3.469E+02 2.643E-10 5.672E-03 9.804E-07 
2.825E-05
 ETOT  2  -346.93326453967    -8.396E-09 2.545E-10 3.197E-01 4.404E-06 
2.384E-05
 ETOT  3  -346.93326454565    -5.980E-09 3.761E-10 1.408E+00 4.502E-06 
1.934E-05
 ETOT  4  -346.93326455180    -6.149E-09 2.679E-10 2.583E-01 2.468E-06 
1.798E-05
 ETOT  5  -346.93326457811    -2.631E-08 3.307E-10 2.752E+00 2.570E-05 
8.454E-06
 ETOT  6  -346.93326457537     2.737E-09 2.455E-10 1.833E+00 1.119E-05 
7.621E-06
 ETOT  7  -346.93326458176    -6.386E-09 2.275E-10 2.585E+00 5.109E-06 
7.340E-06
 ETOT  8  -346.93326458979    -8.037E-09 2.764E-10 3.326E-01 6.110E-06 
8.907E-06
 ETOT  9  -346.93326459290    -3.111E-09 1.925E-10 4.106E-01 3.639E-06 
1.029E-05
 ETOT 10  -346.93326460588    -1.298E-08 2.275E-10 4.705E+00 2.256E-06 
1.120E-05
 ETOT 11  -346.93326268965     1.916E-06 4.525E-08 2.618E+03 8.600E-05 
9.094E-05
 ETOT 12  -346.93326438828    -1.699E-06 4.864E-08 4.168E+01 1.152E-04 
3.739E-05
 ETOT 13  -346.93326450556    -1.173E-07 5.082E-09 5.343E+01 4.542E-05 
1.873E-05
 ETOT 14  -346.93326458591    -8.035E-08 1.844E-09 8.270E+01 2.558E-05 
1.029E-05
 ETOT 15  -346.93326458317     2.741E-09 6.317E-10 9.265E+01 9.571E-06 
1.368E-05
 ETOT 16  -346.93326459221    -9.035E-09 2.953E-10 1.944E+01 1.189E-05 
8.379E-06
 ETOT 17  -346.93326457991     1.230E-08 2.858E-10 4.242E+01 3.548E-06 
7.415E-06
 ETOT 18  -346.93326460521    -2.530E-08 3.149E-10 6.954E+00 5.143E-06 
1.008E-05
 ETOT 19  -346.93326461347    -8.265E-09 1.348E-10 3.770E+00 5.030E-06 
1.003E-05
 ETOT 20  -346.93326461398    -5.120E-10 1.846E-10 3.367E+00 2.395E-06 
7.633E-06
 ETOT 21  -346.93326461717    -3.188E-09 1.131E-10 1.599E+00 2.719E-06 
7.420E-06
 ETOT 22  -346.93326461772    -5.430E-10 1.838E-10 3.713E-01 8.908E-07 
6.530E-06
 ETOT 23  -346.93326461750     2.127E-10 1.009E-10 2.787E-01 5.153E-07 
6.283E-06


----------------------------------------------------------------
input
# Si(111)-4x2shear: 5BL.oblique relaxed coord. (ec=12Ha, 32kpt) 3BL slab
# A first step of atomic relaxation and total energy

# Definition of occupation number
occopt 3
tsmear 0.0007

nband 160

#Definition of the unit cell
acell 2.105671378027334 3.647129810786902 1.488934510353547
rprim 12.00000000000000 0.000000000000000 0.000000000000000
0.000000000000000 4.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 40.00000000000000
chkprim 0 # This input variable allows to use non-primitive 
unit
# cells. Please, do not use it in other cases,
# you might miss a primitive cell, faster to handle.

#Definition of the atom types
ntypat 4 # There is only one type of atom
znucl 49 14 14 1 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Aluminum


#Definition of the atoms
natom 68 # There are two atoms in this doubled cell
typat 8*1 4*2 48*3 8*4 # These atoms are of type 1, that is, Aluminum

#Define the methodology to find the minimum
ionmov 4 # Use the conjugate gradient algorithm
ntime 30 # Maximum number of Broyden "timesteps"
tolmxf 2.3d-5 # Stopping criterion for the geometry optimization : 
when
# the residual forces are less than tolmxf, the Broyden
# algorithm can stop
natfix 24 # Fix the position of two symmetry-equivalent atoms
# in doing the structural optimization
iatfix 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 
67 68
# Choose atoms 1 and 2 as the fixed atoms 
8.41031 3.64470 23.91141
14.73345 -0.00124 23.81655
21.07711 -10.94953 23.91245
4.24651 10.94301 22.28922
10.51461 7.28971 22.35486
16.86054 -3.64165 22.34345
23.11061 -7.29434 22.32274
4.24141 3.65232 22.28676
10.51219 -0.00144 22.36124
16.86373 3.64511 22.34649
23.11545 -0.00726 22.31846
4.21134 3.64713 17.86721
10.52836 0.00000 17.86721
16.84537 3.64713 17.86721
23.16239 0.00000 17.86721
4.21134 -3.64713 17.86721
10.52836 -7.29426 17.86721
16.84537 -3.64713 17.86721
23.16239 -7.29426 17.86721
0.00000 3.64713 16.37828
6.31701 0.00000 16.37828
12.63403 3.64713 16.37828
18.95104 0.00000 16.37828
0.00000 -3.64713 16.37828
6.31701 -7.29426 16.37828
12.63403 -3.64713 16.37828
18.95104 -7.29426 16.37828
0.00000 3.64713 13.60886
6.31701 0.00000 13.60886
12.63403 3.64713 13.60886
18.95104 0.00000 13.60886
0.00000 -3.64713 13.60886
6.31701 -7.29426 13.60886
12.63403 -3.64713 13.60886
18.95104 -7.29426 13.60886

getwfk -1

#Definition of the k-point grids
#kptopt 1 # Option for the automatic generation of k points, taking

77,9 68%
#Definition of the k-point grids
#kptopt 1 # Option for the automatic generation of k points, taking
#ngkpt 4 8 1
#nshiftk 1
#shiftk 0.5 0.5 0.0
kptopt 0
nkpt 8
kpt 1.25000000E-01 6.25000000E-02 0.00000000E+00
3.75000000E-01 6.25000000E-02 0.00000000E+00
1.25000000E-01 1.87500000E-01 0.00000000E+00
3.75000000E-01 1.87500000E-01 0.00000000E+00
1.25000000E-01 3.12500000E-01 0.00000000E+00
3.75000000E-01 3.12500000E-01 0.00000000E+00
1.25000000E-01 4.37500000E-01 0.00000000E+00
3.75000000E-01 4.37500000E-01 0.00000000E+00

#Exchange-correlation functional
ixc 11 # GGA Perdew-Burke-Ernzerhof GGA functional

#Definition of the planewave basis set
ecut 16.0 # Maximal kinetic energy cut-off, in Hartree
ngfft 96 60 216

#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles
toldff 2.3d-6
#tolvrs 1.0d-6

diemac 12.0

#wfoptalg 1
#nbdblock 2

prtden 1
prtdos 1
prtgeo 1
prtwf 1

------------------------------------------------------------------