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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