Dear all,
I'm a master student chemistry and I'm using QE (v. 6.1) for a relax
calculation of a rutile 101 slab with a vacuum above it.
I'm getting the famous error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (161):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I've read almost every related topic on the forum that I could find and I tried
a lot already to overcome this, like:
- changing values for ecutwfc and ecutrho
- changing mixing_beta
- changing functionals
- Tried to run the calcualtion with other input files (anatase 101, 001...)
- Changed diagonalization to 'cg' (In this case it calculates some itterations
but then crashes with the error: 'Error in routine c_bands (1): >> too many
bands are not converged')
Nothing seems to help and I'm out of options... I even tried to run a
calculation of my predecessor (that has succeeded in the past) but this also
failed (he used an older version of QE though...).
I'm postig my input file at the end here and I really hope somebody can help me.
Kind Regards,
Laurens Siemons
&CONTROL
calculation = 'relax'
restart_mode = "from_scratch",
prefix = "testen",
pseudo_dir =
'/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'
outdir = '/data/antwerpen/204/vsc20442'
nstep = 100
/
&SYSTEM
ibrav = 0
A = 4.59631
nat = 36
ntyp = 2
ecutwfc = 60
ecutrho = 600
/
&ELECTRONS
electron_maxstep = 300
mixing_beta = 0.10
conv_thr = 1.0d-8
mixing_mode = 'local-TF'
diago_thr_init = 1e-4
/
&IONS
ion_dynamics = 'bfgs'
ion_positions = 'default'
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.640859733133753
0.000000000000000 2.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 3.845158398802518
ATOMIC_SPECIES
O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF
Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ti -0.000000000000000 -0.000000000000000 0.075000000000000 0 0 0
Ti -0.000000000000000 -0.000000000000000 0.408333333333333
Ti -0.000000000000000 0.500000000000000 0.241666666666667
Ti -0.000000000000000 -0.000000000000000 0.241666666666667
Ti -0.000000000000000 0.500000000000000 0.075000000000000 0 0 0
Ti -0.000000000000000 0.500000000000000 0.408333333333333
Ti 0.500000000000000 0.250000000000000 0.075000000000000 0 0 0
Ti 0.500000000000000 0.250000000000000 0.408333333333333
Ti 0.500000000000000 0.750000000000000 0.241666666666667
Ti 0.500000000000000 0.250000000000000 0.241666666666667
Ti 0.500000000000000 0.750000000000000 0.075000000000000 0 0 0
Ti 0.500000000000000 0.750000000000000 0.408333333333333
O 0.304303000000000 0.152151500000000 0.024282833333333 0 0 0
O 0.304303000000000 0.152151500000000 0.357616166666667
O 0.304303000000000 0.652151500000000 0.190949500000000
O 0.304303000000000 0.152151500000000 0.190949500000000
O 0.304303000000000 0.652151500000000 0.024282833333333 0 0 0
O 0.304303000000000 0.652151500000000 0.357616166666667
O 0.695697000000000 0.347848500000000 0.459050500000000
O 0.695697000000000 0.347848500000000 0.292383833333333
O 0.695697000000000 0.847848500000000 0.125717166666667 0 0 0
O 0.695697000000000 0.347848500000000 0.125717166666667 0 0 0
O 0.695697000000000 0.847848500000000 0.459050500000000
O 0.695697000000000 0.847848500000000 0.292383833333333
O 0.804303000000000 0.097848500000000 0.024282833333333 0 0 0
O 0.804303000000000 0.097848500000000 0.357616166666667
O 0.804303000000000 0.597848500000000 0.190949500000000
O 0.804303000000000 0.097848500000000 0.190949500000000
O 0.804303000000000 0.597848500000000 0.024282833333333 0 0 0
O 0.804303000000000 0.597848500000000 0.357616166666667
O 0.195697000000000 0.402151500000000 0.125717166666667 0 0 0
O 0.195697000000000 0.402151500000000 0.459050500000000
O 0.195697000000000 0.902151500000000 0.292383833333333
O 0.195697000000000 0.402151500000000 0.292383833333333
O 0.195697000000000 0.902151500000000 0.125717166666667 0 0 0
O 0.195697000000000 0.902151500000000 0.459050500000000
K_POINTS {automatic}
4 4 6 1 1 1
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