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<p style="margin-top:0; margin-bottom:0">Dear all,</p>
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<p style="margin-top:0; margin-bottom:0">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.
<br>
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<p style="margin-top:0; margin-bottom:0">I'm getting the famous error: <br>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine cdiaghg (161):<br>
problems computing cholesky<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
I've read almost every related topic on the forum that I could find and I tried a lot already to overcome this, like:<br>
- changing values for ecutwfc and ecutrho<br>
- changing mixing_beta<br>
- changing functionals<br>
- Tried to run the calcualtion with other input files (anatase 101, 001...)<br>
- Changed diagonalization to 'cg' (In this case it calculates some itterations but then crashes with the error: '<span>Error in routine c_bands (1): >> too many bands are not converged</span>')<br>
<br>
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...).<br>
<br>
I'm postig my input file at the end here and I really hope somebody can help me.<br>
<br>
Kind Regards,<br>
Laurens Siemons<br>
<br>
<div>&CONTROL<br>
calculation = 'relax'<br>
restart_mode = "from_scratch",<br>
prefix = "testen",<br>
pseudo_dir = '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'<br>
outdir = '/data/antwerpen/204/vsc20442'<br>
nstep = 100<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
A = 4.59631<br>
nat = 36<br>
ntyp = 2<br>
ecutwfc = 60<br>
ecutrho = 600<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 300<br>
mixing_beta = 0.10<br>
conv_thr = 1.0d-8<br>
mixing_mode = 'local-TF'<br>
diago_thr_init = 1e-4<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs'<br>
ion_positions = 'default'<br>
/<br>
CELL_PARAMETERS {alat}<br>
1.000000000000000 0.000000000000000 0.640859733133753<br>
0.000000000000000 2.000000000000000 0.000000000000000<br>
0.000000000000000 0.000000000000000 3.845158398802518<br>
ATOMIC_SPECIES<br>
O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF<br>
Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Ti -0.000000000000000 -0.000000000000000 0.075000000000000 0 0 0<br>
Ti -0.000000000000000 -0.000000000000000 0.408333333333333<br>
Ti -0.000000000000000 0.500000000000000 0.241666666666667<br>
Ti -0.000000000000000 -0.000000000000000 0.241666666666667<br>
Ti -0.000000000000000 0.500000000000000 0.075000000000000 0 0 0<br>
Ti -0.000000000000000 0.500000000000000 0.408333333333333<br>
Ti 0.500000000000000 0.250000000000000 0.075000000000000 0 0 0<br>
Ti 0.500000000000000 0.250000000000000 0.408333333333333<br>
Ti 0.500000000000000 0.750000000000000 0.241666666666667<br>
Ti 0.500000000000000 0.250000000000000 0.241666666666667<br>
Ti 0.500000000000000 0.750000000000000 0.075000000000000 0 0 0<br>
Ti 0.500000000000000 0.750000000000000 0.408333333333333<br>
</div>
O 0.304303000000000 0.152151500000000 0.024282833333333 0 0 0<br>
O 0.304303000000000 0.152151500000000 0.357616166666667<br>
O 0.304303000000000 0.652151500000000 0.190949500000000<br>
O 0.304303000000000 0.152151500000000 0.190949500000000<br>
O 0.304303000000000 0.652151500000000 0.024282833333333 0 0 0<br>
O 0.304303000000000 0.652151500000000 0.357616166666667<br>
O 0.695697000000000 0.347848500000000 0.459050500000000<br>
O 0.695697000000000 0.347848500000000 0.292383833333333<br>
O 0.695697000000000 0.847848500000000 0.125717166666667 0 0 0<br>
O 0.695697000000000 0.347848500000000 0.125717166666667 0 0 0<br>
O 0.695697000000000 0.847848500000000 0.459050500000000<br>
O 0.695697000000000 0.847848500000000 0.292383833333333<br>
O 0.804303000000000 0.097848500000000 0.024282833333333 0 0 0<br>
O 0.804303000000000 0.097848500000000 0.357616166666667<br>
O 0.804303000000000 0.597848500000000 0.190949500000000<br>
O 0.804303000000000 0.097848500000000 0.190949500000000<br>
O 0.804303000000000 0.597848500000000 0.024282833333333 0 0 0<br>
O 0.804303000000000 0.597848500000000 0.357616166666667<br>
O 0.195697000000000 0.402151500000000 0.125717166666667 0 0 0<br>
O 0.195697000000000 0.402151500000000 0.459050500000000<br>
O 0.195697000000000 0.902151500000000 0.292383833333333<br>
O 0.195697000000000 0.402151500000000 0.292383833333333<br>
O 0.195697000000000 0.902151500000000 0.125717166666667 0 0 0<br>
O 0.195697000000000 0.902151500000000 0.459050500000000<br>
K_POINTS {automatic}<br>
4 4 6 1 1 1</div>
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