[Pw_forum] Problems computing Cholesky decomposition

[fedai inanir]

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 
C 0.000000000 0.000000000 0.000000000 1 1 1 
C 2.323902961 -1.341706000 0.000000000 1 1 1 
C -2.323902961 4.025118000 0.000000000 1 1 1 
C 0.000000000 2.683412000 0.000000000 1 1 1 
C -4.647805922 8.050236000 0.000000000 1 1 1 
C -2.323902961 6.708530000 0.000000000 1 1 1 
C -6.971708882 12.075354000 0.000000000 1 1 1 
C -4.647805922 10.733648000 0.000000000 1 1 1 
C -9.295611843 16.100472000 0.000000000 1 1 1 
C -6.971708882 14.758766000 0.000000000 1 1 1 
C -11.619514804 20.125590000 0.000000000 1 1 1 
C -9.295611843 18.783884000 0.000000000 1 1 1 
C -13.943417765 24.150708000 0.000000000 1 1 1 
C -11.619514804 22.809002000 0.000000000 1 1 1 
C -16.267320726 28.175826000 0.000000000 1 1 1 
C -13.943417765 26.834120000 0.000000000 1 1 1 
C 4.647805922 0.000000000 0.000000000 1 1 1 
C 6.971708882 -1.341706000 0.000000000 1 1 1 
C 2.323902961 4.025118000 0.000000000 1 1 1 
C 4.647805922 2.683412000 0.000000000 1 1 1 
C 0.000000000 8.050236000 0.000000000 1 1 1 
C 2.323902961 6.708530000 0.000000000 1 1 1 
C -2.323902961 12.075354000 0.000000000 1 1 1 
C 0.000000000 10.733648000 0.000000000 1 1 1 
C -4.647805922 16.100472000 0.000000000 1 1 1 
C -2.323902961 14.758766000 0.000000000 1 1 1 
C -6.971708882 20.125590000 0.000000000 1 1 1 
C -4.647805922 18.783884000 0.000000000 1 1 1 
C -9.295611843 24.150708000 0.000000000 1 1 1 
C -6.971708882 22.809002000 0.000000000 1 1 1 
C -11.619514804 28.175826000 0.000000000 1 1 1 
C -9.295611843 26.834120000 0.000000000 1 1 1 
C 9.295611843 0.000000000 0.000000000 1 1 1 
C 11.619514804 -1.341706000 0.000000000 1 1 1 
C 6.971708882 4.025118000 0.000000000 1 1 1 
C 9.295611843 2.683412000 0.000000000 1 1 1 
C 4.647805922 8.050236000 0.000000000 1 1 1 
C 6.971708882 6.708530000 0.000000000 1 1 1 
C 2.323902961 12.075354000 0.000000000 1 1 1 
C 4.647805922 10.733648000 0.000000000 1 1 1 
C 0.000000000 16.100472000 0.000000000 1 1 1 
C 2.323902961 14.758766000 0.000000000 1 1 1 
C -2.323902961 20.125590000 0.000000000 1 1 1 
C 0.000000000 18.783884000 0.000000000 1 1 1 
C -4.647805922 24.150708000 0.000000000 1 1 1 
C -2.323902961 22.809002000 0.000000000 1 1 1 
C -6.971708882 28.175826000 0.000000000 1 1 1 
C -4.647805922 26.834120000 0.000000000 1 1 1 
C 13.943417765 0.000000000 0.000000000 1 1 1 
C 16.267320726 -1.341706000 0.000000000 1 1 1 
C 11.619514804 4.025118000 0.000000000 1 1 1 
C 13.943417765 2.683412000 0.000000000 1 1 1 
C 9.295611843 8.050236000 0.000000000 1 1 1 
C 11.619514804 6.708530000 0.000000000 1 1 1 
C 6.971708882 12.075354000 0.000000000 1 1 1 
C 9.295611843 10.733648000 0.000000000 1 1 1 
C 4.647805922 16.100472000 0.000000000 1 1 1 
C 6.971708882 14.758766000 0.000000000 1 1 1 
C 2.323902961 20.125590000 0.000000000 1 1 1 
C 4.647805922 18.783884000 0.000000000 1 1 1 
C 0.000000000 24.150708000 0.000000000 1 1 1 
C 2.323902961 22.809002000 0.000000000 1 1 1 
C -2.323902961 28.175826000 0.000000000 1 1 1 
C 0.000000000 26.834120000 0.000000000 1 1 1 
C 18.591223687 0.000000000 0.000000000 1 1 1 
C 20.915126647 -1.341706000 0.000000000 1 1 1 
C 16.267320726 4.025118000 0.000000000 1 1 1 
C 18.591223687 2.683412000 0.000000000 1 1 1 
C 13.943417765 8.050236000 0.000000000 1 1 1 
C 16.267320726 6.708530000 0.000000000 1 1 1 
C 11.619514804 12.075354000 0.000000000 1 1 1 
C 13.943417765 10.733648000 0.000000000 1 1 1 
C 9.295611843 16.100472000 0.000000000 1 1 1 
C 11.619514804 14.758766000 0.000000000 1 1 1 
C 6.971708882 20.125590000 0.000000000 1 1 1 
C 9.295611843 18.783884000 0.000000000 1 1 1 
C 4.647805922 24.150708000 0.000000000 1 1 1 
C 6.971708882 22.809002000 0.000000000 1 1 1 
C 2.323902961 28.175826000 0.000000000 1 1 1 
C 4.647805922 26.834120000 0.000000000 1 1 1 
C 23.239029608 0.000000000 0.000000000 1 1 1 
C 25.562932569 -1.341706000 0.000000000 1 1 1 
C 20.915126647 4.025118000 0.000000000 1 1 1 
C 23.239029608 2.683412000 0.000000000 1 1 1 
C 18.591223687 8.050236000 0.000000000 1 1 1 
C 20.915126647 6.708530000 0.000000000 1 1 1 
C 16.267320726 12.075354000 0.000000000 1 1 1 
C 18.591223687 10.733648000 0.000000000 1 1 1 
C 13.943417765 16.100472000 0.000000000 1 1 1 
C 16.267320726 14.758766000 0.000000000 1 1 1 
C 11.619514804 20.125590000 0.000000000 1 1 1 
C 13.943417765 18.783884000 0.000000000 1 1 1 
C 9.295611843 24.150708000 0.000000000 1 1 1 
C 11.619514804 22.809002000 0.000000000 1 1 1 
C 6.971708882 28.175826000 0.000000000 1 1 1 
C 9.295611843 26.834120000 0.000000000 1 1 1 
C 27.886835530 0.000000000 0.000000000 1 1 1 
C 30.210738491 -1.341706000 0.000000000 1 1 1 
C 25.562932569 4.025118000 0.000000000 1 1 1 
C 27.886835530 2.683412000 0.000000000 1 1 1 
C 23.239029608 8.050236000 0.000000000 1 1 1 
C 25.562932569 6.708530000 0.000000000 1 1 1 
C 20.915126647 12.075354000 0.000000000 1 1 1 
C 23.239029608 10.733648000 0.000000000 1 1 1 
C 18.591223687 16.100472000 0.000000000 1 1 1 
C 20.915126647 14.758766000 0.000000000 1 1 1 
C 16.267320726 20.125590000 0.000000000 1 1 1 
C 18.591223687 18.783884000 0.000000000 1 1 1 
C 13.943417765 24.150708000 0.000000000 1 1 1 
C 16.267320726 22.809002000 0.000000000 1 1 1 
C 11.619514804 28.175826000 0.000000000 1 1 1 
C 13.943417765 26.834120000 0.000000000 1 1 1 
C 32.534641451 0.000000000 0.000000000 1 1 1 
C 34.858544412 -1.341706000 0.000000000 1 1 1 
C 30.210738491 4.025118000 0.000000000 1 1 1 
C 32.534641451 2.683412000 0.000000000 1 1 1 
C 27.886835530 8.050236000 0.000000000 1 1 1 
C 30.210738491 6.708530000 0.000000000 1 1 1 
C 25.562932569 12.075354000 0.000000000 1 1 1 
C 27.886835530 10.733648000 0.000000000 1 1 1 
C 23.239029608 16.100472000 0.000000000 1 1 1 
C 25.562932569 14.758766000 0.000000000 1 1 1 
C 20.915126647 20.125590000 0.000000000 1 1 1 
C 23.239029608 18.783884000 0.000000000 1 1 1 
C 18.591223687 24.150708000 0.000000000 1 1 1 
C 20.915126647 22.809002000 0.000000000 1 1 1 
C 16.267320726 28.175826000 0.000000000 1 1 1 
C 18.591223687 26.834120000 0.000000000 1 1 1 
C 2.323902961 12.075354000 6.670736000 1 1 1 
C 2.323902961 14.758766000 6.670736000 1 1 1 
C 4.647805922 8.050236000 6.670736000 1 1 1 
C 4.647805922 10.733648000 6.670736000 1 1 1 
C 4.647805922 16.100472000 6.670736000 1 1 1 
C 4.647805922 18.783884000 6.670736000 1 1 1 
C 6.971708882 12.075354000 6.670736000 1 1 1 
C 6.971708882 14.758766000 6.670736000 1 1 1 
C 6.971708882 6.708530000 6.670736000 1 1 1 
C 6.971708882 20.125590000 6.670736000 1 1 1 
C 9.295611843 8.050236000 6.670736000 1 1 1 
C 9.295611843 10.733648000 6.670736000 1 1 1 
C 9.295611843 16.100472000 6.670736000 1 1 1 
C 9.295611843 18.783884000 6.670736000 1 1 1 
C 11.619514804 6.708530000 6.670736000 1 1 1 
C 11.619514804 12.075354000 6.670736000 1 1 1 
C 11.619514804 14.758766000 6.670736000 1 1 1 
C 11.619514804 20.125590000 6.670736000 1 1 1 
C 13.943417765 8.050236000 6.670736000 1 1 1 
C 13.943417765 10.733648000 6.670736000 1 1 1 
C 13.943417765 16.100472000 6.670736000 1 1 1 
C 13.943417765 18.783884000 6.670736000 1 1 1 
C 16.267320726 12.075354000 6.670736000 1 1 1 
C 16.267320726 14.758766000 6.670736000 1 1 1 
K_POINTS automatic
7 7 1 0 0 0


Dr. Fedai Inanir
Rize University
Deparment of Physics
Rize
Turkey



      
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