Hello all,
I am doing vc-relax for the unit cell Ti3C2O2 but everytime it's
failing or it's telling maximum time reached and some other statements like
" too many bands have not converged " or "cannot bracket Ef".
What I did is I have taken Ti3C2 from the materials library and just kept
the O2 molecule on the top and below the unit cell nearly 3-5 Angstrom
awy such that there is no bond.
I have tried the same for other Ti3C2T2 too and getting near the same
results.
Below is the input code. I have even tried cg and paro diagonalization too
but it fails and the iteration stops suddenly without crashing. Could you
please tell me what to do?
&CONTROL
calculation = "vc-relax"
forc_conv_thr = 1.00000e-03
max_seconds = 1.72800e+05
nstep = 300
pseudo_dir = "../pseudo/"
/
&SYSTEM
a = 3.06660e+00
c = 5.22788e+01
degauss = 1.00000e-02
ecutrho = 5.00000e+02
ecutwfc = 7.00000e+01
ibrav = 4
nat = 14
nspin = 1
ntyp = 3
nbnd = 100
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 2.00000e-01
/
&ELECTRONS
diagonalization = 'david'
conv_thr = 1.00000e-08
electron_maxstep = 300
mixing_mode = "plain"
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dynamics = "bfgs"
press_conv_thr = 5.00000e-01
/
K_POINTS {automatic}
5 5 1 0 0 0
ATOMIC_SPECIES
Ti 47.86700 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF.txt
C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF.txt
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF.txt
ATOMIC_POSITIONS {angstrom}
Ti 0.000000 1.770505 32.278823
C 1.533303 0.885253 31.217205
Ti 0.000000 0.000000 29.918699
C 0.000000 1.770505 28.620193
Ti 1.533303 0.885253 27.558575
Ti 1.533303 0.885253 24.720248 0 0 0
C 0.000000 1.770505 23.658630 0 0 0
Ti 0.000000 0.000000 22.360124 0 0 0
C 1.533303 0.885253 21.061618 0 0 0
Ti 0.000000 1.770505 20.000000 0 0 0
O 1.489621 0.925290 33.965155
O 0.814054 1.114514 34.393699
O 0.561620 0.758451 17.829438
O 1.494167 1.296806 18.121178
Many Thanks,
Sai Varun Ragi
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