Dear all,
I am trying to run nanotribology computations for a 24-atom graphene-like
cluster on monolayer graphene of a 7x7 supercell. However, execution of the
code leads to an error message: "Problems computing Cholesky decomposition". I
looked up for this in the forum. I tried the recommendations I found out but
none of them worked. I also tried diagonalization='david-serial' in the
ELECTRONS namespace. I would be delighted if someone has any suggestions to
solve this problem.
The input file is below:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/fedai/tmp/' ,
pseudo_dir = '/home/fedai/espresso-4.1/pseudo/' ,
prefix = 'graphene' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 32.5350,
celldm(3) = 0.2,
nat = 152,
ntyp = 1,
ecutwfc = 32.0 ,
/
&ELECTRONS
conv_thr = 1.0d-6 ,
mixing_beta = 0.3 ,
diagonalization='cg-serial'
/
ATOMIC_SPECIES
C 12.01000 C.pz-rrkjus.UPF
ATOMIC_POSITIONS bohr
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C -4.647805922 8.050236000 0.000000000 1 1 1
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C -6.971708882 12.075354000 0.000000000 1 1 1
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K_POINTS automatic
7 7 1 0 0 0
Dr. Fedai Inanir
Rize University
Deparment of Physics
Rize
Turkey
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