Hello Everyone,
Iam doing calculations for GaAs using quantum espresso with libxc functional tb09.
As dft underestimate the band gap so thats why Iam usinf tb09 functional for this case but while doing the calculations its fine for scf calculations but for nscf calculations Iam getting the following error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (55):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
THis is my input file for nscf calculations,
&control
calculation='nscf',
outdir='./tmp',
prefix='gaas',
pseudo_dir='/home/abhi/src/espresso/pseudo/',
verbosity='high'
/
&system
input_dft='tb09'
ibrav=2,
celldm(1)=10.6827,
nbnd=8,
nat=2,
ntyp=2,
ecutwfc=30,
occupations='tetrahedra',
/
&electrons
mixing_beta=0.7,
diagonalization='david'
/
ATOMIC_SPECIES
Ga 69.723 Ga.pbe-mt_fhi.UPF
As 74.92160 As.pbe-mt_fhi.UPF
ATOMIC_POSITIONS alat
Ga 0.0 0.0 0.0
As 0.25 0.25 0.25
K_POINTS automatic
30 30 30 0 0 0
Please help me to solve this problem.
For details pleasw check the attachements.
Thanks,
Abhinav Nag
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