[QE-users] HSE functional Matchol error

[Zimmi Singh]

Hi all,

I am trying to calculate the band gap of 2D VS2 using the HSE functional
(v.6.8 and v.7.1). However, the* scf *calculation crashes with the
following error.

    Error in routine DPOTRF (1):
     Cholesky failed in MatChol.

I am pasting the input file below.

&CONTROL
calculation     = 'scf'
pseudo_dir      = './'
outdir          = './out'
prefix          = 'vs2'
/
&SYSTEM
ibrav           = 0
nat             = 6
ntyp            = 2
nbnd            = 50
ecutwfc         = 60.0
ecutrho         = 480
input_dft       = 'hse'
exx_fraction    = 0.25
nqx1            = 1
nqx2            = 1
nqx3            = 1
occupations     = 'fixed'
vdw_corr        = 'grimme-d2'
/
&ELECTRONS
    mixing_mode      ='local-TF',
    diagonalization  ='cg',
    electron_maxstep =  200,
    mixing_beta      =  0.15,
/
ATOMIC_SPECIES
S      32.065   s_pbe_v1.4.uspp.F.UPF
V      50.9415 v_pbe_v1.4.uspp.F.UPF
CELL_PARAMETERS (bohr)
   6.003830000  -0.000000006   0.000000000
  -0.000000010  10.399383249   0.000000000
   0.000000000   0.000000000  44.408564123
ATOMIC_POSITIONS (angstrom)
S        1.588610502   0.917294978   7.503792150
S        0.000065968   3.668841856   7.503793895
V        0.000065675   0.000008909   8.989756103
V        1.588610875   2.751565452   8.989754470
S        1.588610463   0.917296373  10.475728569
S        0.000065869   3.668841251  10.475725834
K_POINTS (gamma)

-- 
*Best Regards*
Zimmi Singh

*Ph.D. Student *


*Department of Metallurgical and Materials Engineering Indian Institute of
Technology, Kharagpur Kharagpur, India*
*Mob No. 9935804727*
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