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Hello all,
I want to calculate total energy of TiO2 relaxed surface (101) (anatase).
However, the cartesian forces cannot converge! Can you help me?
My input file:


ecutsm 0.5
# iscf 7
iscf 3
npulayit 25
nnsclo 1
diemix 0.5
diecut 0.8
enunit 1
nline 20
#######################################################
#Definition of the k-point grids
kptopt 1

nshiftk 1
shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
ngkpt 2 1 1
#######################################################

#Definition of the unit cell
optcell 0
# dilatmx 1.1

acell 10.34510 7.64900 19.99550 angstrom
angdeg 90.00 90.00 90.00

spgroup 1
#chkprim 0
#nsym 1

#Definition of the atom types
ntypat 2
znucl 22 8
occopt 1
# prtdos 1
# tsmear 9.5d-5
nsppol 2

#Definition of the atoms
natom 60
typat 10*1 20*2 10*1 20*2

xcart
1.43393443624700E+01 -2.05429789616098E-06 5.03429401200063E+00
1.69742405724900E+01 -9.14228481400481E-07 1.21695907757417E+01
4.56464361728719E+00 3.61362596893837E+00 5.03427896353270E+00
7.19954127329117E+00 3.61362846979828E+00 1.21695880869426E+01
7.31441018654851E+00 3.61362879761057E+00 2.89440904698280E-01
9.99543009253660E+00 3.61362677077767E+00 6.81646876850769E+00
1.24818981466922E+01 3.61362856164433E+00 1.34265087905706E+01
1.70891130952061E+01 1.77231438740531E-17 2.89440904698280E-01
2.20725764125449E-01 -1.42181622095440E-06 6.81648397897436E+00
2.70719586575270E+00 -9.70624678533266E-07 1.34265095470259E+01
8.04164808295264E+00 0.00000000000000E+00 0.00000000000000E+00
1.08751714081256E+01 2.05857144381112E-08 6.63448099570341E+00
1.34530720232232E+01 -4.45692050222544E-07 1.38434376638423E+01
1.78163509916103E+01 3.61362879761057E+00 0.00000000000000E+00
1.10047656900865E+00 3.61362898784966E+00 6.63447175701509E+00
3.67837006912257E+00 3.61362954077297E+00 1.38434381640900E+01
4.14172733453514E+00 3.61362339276092E+00 1.35503989618479E+00
6.62927790000923E+00 3.61362815447461E+00 8.20444059417187E+00
9.33010180555232E+00 3.61362771029725E+00 1.49407289271413E+01
1.39164595888298E+01 -4.71103904461758E-06 1.35501637800344E+00
1.64039873177505E+01 -3.42473531560396E-07 8.20445565443237E+00
1.91048092749685E+01 -5.17697646099199E-07 1.49407261286309E+01
3.77842391026792E+00 -2.48901745774349E-06 5.30343416592178E+00
6.34297032359326E+00 -6.07666061907325E-07 1.22103316238962E+01
1.35531241705077E+01 3.61362484858387E+00 5.30343023975358E+00
1.61176731414523E+01 3.61362936159723E+00 1.22103325709702E+01
8.18524952997315E+00 3.61363334762862E+00 3.70729615906470E+00
1.07641628593980E+01 3.61362817949790E+00 1.04941578547265E+01
1.79599504648917E+01 3.94178463236033E-06 3.70727326750409E+00
9.89462575936573E-01 -4.23702674968760E-07 1.04941617440417E+01
1.43393281242829E+01 7.22725985848101E+00 5.03428059976062E+00
1.69742393978483E+01 7.22725858020673E+00 1.21695916466256E+01
4.56465709324162E+00 1.08408889945696E+01 5.03429042944737E+00
7.19954334602251E+00 1.08408866657301E+01 1.21695852681869E+01
7.31441018654851E+00 1.08408863928317E+01 2.89440904698280E-01
9.99542224973090E+00 1.08408884834118E+01 6.81646395300833E+00
1.24818938877752E+01 1.08408862749274E+01 1.34265076261922E+01
1.70891130952061E+01 7.22725759522114E+00 2.89440904698280E-01
2.20733980773643E-01 7.22725895322650E+00 6.81649014102104E+00
2.70719690032869E+00 7.22725893530166E+00 1.34265132555860E+01
8.04164808295264E+00 7.22725759522114E+00 0.00000000000000E+00
1.08751806143555E+01 7.22725738835351E+00 6.63447321074173E+00
1.34530724984590E+01 7.22725798684876E+00 1.38434379162180E+01
1.78163509916103E+01 1.08408863928317E+01 0.00000000000000E+00
1.10046933137386E+00 1.08408863873573E+01 6.63447760243129E+00
3.67836807119756E+00 1.08408857415032E+01 1.38434394656002E+01
4.14171476357561E+00 1.08408919519815E+01 1.35503113198832E+00
6.62927615253908E+00 1.08408871183719E+01 8.20444441601167E+00
9.33010287525663E+00 1.08408875121066E+01 1.49407300242483E+01
1.39164737785085E+01 7.22726213116573E+00 1.35502752416957E+00
1.64039896758483E+01 7.22725787763737E+00 8.20444681989658E+00
1.91048101680067E+01 7.22725798950983E+00 1.49407269748190E+01
3.77842133798175E+00 7.22726024940273E+00 5.30343580410895E+00
6.34296926314941E+00 7.22725822856114E+00 1.22103318364590E+01
1.35531259033914E+01 1.08408901767848E+01 5.30342915668079E+00
1.61176743647682E+01 1.08408858243154E+01 1.22103311286496E+01
8.18525804142337E+00 1.08408815614083E+01 3.70730445503359E+00
1.07641609489156E+01 1.08408865668111E+01 1.04941577790705E+01
1.79599407176289E+01 7.22725393292220E+00 3.70726450407686E+00
9.89465098988280E-01 7.22725847362910E+00 1.04941604353397E+01

natfix 8
iatfix 11 35 41 5 8 44 38 14

#Definition of the planewave basis set
ecut 30.0

#Definition of the SCF procedure
nstep 500 # Maximal number of SCF cycles
# toldfe 1.0d-6
toldff 1.0d-5
tolmxf 1.0d-4
ionmov 2
ntime 500

############## Molecular Dinamic
# ionmov 9
# mditemp 100
# mdftemp 298