[QE-users] Problems computing Cholesky

[Erik fp]

Dear friends,

I have run into this problem before and at the time I found the error to be
in the atomic positions. However, this time I am unable to find the problem.

I am trying to run DFT calculations on a K2CuF4-Silicon supercell using
LDA+U, starting with relaxation, and all I get is this error. The input is
as follows:

&control
calculation='relax'
!restart_mode='restart'
!verbosity='high'
nstep=150
tstress=.false.
!tprnfor= .true.
prefix='k2cuf4-silicon'
etot_conv_thr = 1.0D-5
forc_conv_thr = 1.0D-3
pseudo_dir = '~/works/PSEUDOPOTENTIALS/'
outdir='./data/'
/

&system
ibrav   = 0
nat     = 58
ntyp    = 4
ecutwfc = 75
ecutrho = 600
nspin   = 2
!input_dft='LDA'
starting_magnetization(1)=0.00
starting_magnetization(2)=0.00
starting_magnetization(3)=1.00
starting_magnetization(4)=0.00
lda_plus_u=.true.
lda_plus_u_kind=0
Hubbard_U(2)=0.D0
Hubbard_U(3)=9.53D0
Hubbard_J0(3)=2.5D0
!Hubbard_J(1,2)=
Hubbard_U(4)=0.D0
vdw_corr='grimme-d2'
occupations ='smearing', smearing='gaussian', degauss = 0.01
!lspinorb=.true.
/
&electrons
electron_maxstep = 200
conv_thr = 1.0d-9
diagonalization='david'
mixing_mode='plain'
mixing_beta= 0.3
/
&ions
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
Si 28.086  Si.pz-n-kjpaw_psl.0.1.UPF
K 39.102   K.pz-spn-kjpaw_psl.1.0.0.UPF
Cu 63.54   Cu.pz-dn-kjpaw_psl.0.2.UPF
F 18.998   F.pz-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS (angstrom)
5.601313497   0.000000000   0.000000153
0.000000000  28.765342251   0.000000000
0.000000153   0.000000000   5.601374908
ATOMIC_POSITIONS (angstrom)
Si 2.798999    12.798999    0.000000
Si 2.798999    12.798999    5.597998
Si 2.798999    18.396997    0.000000
Si 2.798999    18.396997    5.597998
Si 2.798999   23.994995    0.000000
Si 2.798999   23.994995    5.597998
Si 0.000000    10.000000    0.000000
Si 0.000000    10.000000    5.597998
Si 0.000000    15.597998    0.000000
Si 0.000000    15.597998    5.597998
Si 0.000000   21.195996    0.000000
Si 0.000000   21.195996    5.597998
Si 0.000000   26.793995    0.000000
Si 0.000000   26.793995    5.597998
Si 5.597998    10.000000    0.000000
Si 5.597998    10.000000    5.597998
Si 5.597998    15.597998    0.000000
Si 5.597998    15.597998    5.597998
Si 5.597998   21.195996    0.000000
Si 5.597998   21.195996    5.597998
Si 5.597998   26.793995    0.000000
Si 5.597998   26.793995    5.597998
Si 2.798999    10.000000    2.798999
Si 2.798999    15.597998    2.798999
Si 2.798999   21.195996    2.798999
Si 2.798999   26.793995    2.798999
Si 0.000000    12.798999    2.798999
Si 0.000000    18.396997    2.798999
Si 0.000000   23.994995    2.798999
Si 5.597998    12.798999    2.798999
Si 5.597998    18.396997    2.798999
Si 5.597998   23.994995    2.798999
Si 4.182333    14.182333    1.383334
Si 4.182333    19.780331    1.383334
Si 4.182333   25.378329    1.383334
Si 1.383334    11.383334    1.383334
Si 1.383334    16.981332    1.383334
Si 1.383334   22.579329    1.383334
Si 4.182333    11.383334    4.182333
Si 4.182333    16.981332    4.182333
Si 4.182333   22.579329    4.182333
Si 1.383334    14.182333    4.182333
Si 1.383334    19.780331    4.182333
Si 1.383334   25.378329    4.182333
K        2.800656825   4.596829189   2.800687531
K        0.000000000   4.596829367   0.000000000
K        0.000000000   8.168511572   0.000000000
K        2.800656825   8.168511750   2.800687531
Cu       2.800656748   6.382675397   0.000000076
Cu       0.000000077   6.382675397   2.800687454
F        4.262565373   6.382666684   1.461999356
F        4.139401815   6.382666684   4.262689920
F        0.000000077   4.435271258   2.800687454
F        2.800656748   4.435275476   0.000000076
F        1.461912002   6.382666684   1.338685143
F        1.338748195   6.382666684   4.139375706
F        2.800656748   8.330073456   0.000000076
F        0.000000077   8.330077674   2.800687454
K_POINTS {automatic}
3 1 3 0 0 0

Kind regards,

Erik F. P.
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