Dear QE Developer,
I apologize for bothering you with a question that has likely been asked many
times on this forum. I am running into the following error message with the
input_dft='scan' interface using the libxc library: "S matrix not positive
definite or / the charge is wrong". I have searched the forum for solutions to
this issue and have found that the problem does not arise when using the PBE
functional.
Unfortunately, my goal is to accurately describe the structure and energy of my
system using the SCAN functional. I have attempted to modify the encut energy
and diagonalization methods with no success. I am using ONCV norm conserving
pseudopotentials, and have included my input file below for reference.
&CONTROL
calculation='vc-relax', disk_io='low', prefix='CrB',
pseudo_dir='./', outdir='./tmp', verbosity='high'
tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-5
/
&SYSTEM
ibrav= 0,
celldm(1) = 1.8897261328856432, ! a.u. to Angst
nat= 3, ntyp= 2,
input_dft='scan0',
occupations = 'smearing', smearing = 'gauss', degauss = 0.03
ecutwfc= 150, ecutrho = 600,
/
&ELECTRONS
conv_thr = 1.0d-9
mixing_beta = 0.8
diagonalization = 'ppcg'
/
&IONS
ion_dynamics = 'bfgs'
upscale = 20
/
&CELL
cell_dynamics = 'bfgs'
press = 0
/
ATOMIC_SPECIES
Cr 51.966 Cr.UPF
B 10.81 B.UPF
CELL_PARAMETERS (alat= 1.88972613)
2.904617312 0.000000000 0.000000000
-1.452308656 2.515472381 0.000000000
-0.000000000 -0.000000000 2.825090285
ATOMIC_POSITIONS (crystal)
Cr 0 0 0
B 0.3333333429999996 0.6666666870000029 0.5000000000000000
B 0.6666666269999979 0.3333333129999971 0.5000000000000000
K_POINTS {automatic}
20 20 12 0 0 0
I would greatly appreciate any advice or guidance you can offer on how to
address this issue and successfully use the SCAN functional to accurately
describe my system's structure and energy.
Thank you for your time and expertise.
Best regards,
zhouchao_______________________________________________
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