[QE-users] Cholesky error in NSCF calculation

[Kayahan Saritas]

Dear QE Users and developers, 

I am trying to run a relativistic NSCF calculation of a slab using the non-relativistic collinear charge density. I see that a similar problem has been posted about 4 years ago, but no solution was provided.

https://lists.quantum-espresso.org/pipermail/users/2018-July/040944.html <https://lists.quantum-espresso.org/pipermail/users/2018-July/040944.html>

I have two NSCF calculations where spin quantization axes are in x and z directions to calculate the magnetic anisotropy energy. The initial SCF calculation, spin quantization axis in z calculation converges with no issues. Only the quantization axis in x calculation fails. As previously reported in the link, I have tried multiple optimizers (cg, paro, rmm-davidson, david), but none of them worked. Since that post was about 4 years old, I was wondering if there have been any solution to this since then. I have my input provided below in case you would like to have a look. 

Thanks,

Kayahan Saritas
Yale University

&CONTROL
   calculation     = 'nscf'
   disk_io         = 'low'
   outdir          = 'pwscf_output'
   prefix          = 'pwscf'
   pseudo_dir      = './'
   restart_mode    = 'from_scratch'
   tprnfor         = .true.
   tstress         = .true.
   verbosity       = 'high'
   wf_collect      = .true.
/

&SYSTEM
   angle1(1)       = 90
   angle1(2)       = 90
   angle1(3)       = 90
   angle1(4)       = 90
   angle2(1)       = 0
   angle2(2)       = 0
   angle2(3)       = 0
   angle2(4)       = 0
   degauss         = 0.001
   ecutrho         = 720
   ecutwfc         = 60
   ibrav           = 0
   lforcet         = .true.
   lspinorb        = .true.
   nat             = 53
   nbnd            = 960
   noinv           = .true.
   noncolin        = .true.
   nosym           = .true.
   nosym_evc       = .true.
   ntyp            = 4
   occupations     = 'smearing'
   smearing        = 'm-v'
   starting_magnetization(1) = 1
   tot_charge      = 0
/

&ELECTRONS
   conv_thr        = 1e-08
   diagonalization = 'paro'
   electron_maxstep = 1000
   mixing_beta     = 0.2
   mixing_mode     = 'plain'
/


ATOMIC_SPECIES
   Fe 55.845000000000006 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
   O  15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF
   Pd 106.42 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
   Si 28.086 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS bohr
…

K_POINTS automatic
   10 10 1  0 0 0

CELL_PARAMETERS bohr
        10.44450878       0.00000000       0.00000000
        -5.22225439       9.04521004       0.00000000
         0.00000000       0.00000000      76.75114374



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