I'll install it and make the test.
Just give me some little time please.
On 04/07/2015 08:44 PM, plgong wrote:
Dear pwscf_user,
Recently, I used the tb09 (Meta-GGA) in the version of QE5.1.2, but it
aways did not converge.
The error is like,
'Error in routine cdiaghg (23):
eigenvectors failed to converge'
I have performed too much tests on Ecutoff, k_points, degauss, as well as
reduce mixing. What should I do?
My input file is,
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = './' ,
verbosity='high',
prefix = 'graphene' ,
/
&SYSTEM
ibrav =0,
nat = 2
ntyp = 1,
celldm(1)=1.89,
ecutwfc= 60
input_dft='tb09'
nosym = .false. ,
tot_charge = 0.000000,
occupations = 'fixed', nbnd=24
/
&ELECTRONS
conv_thr = 1.D-7 ,
mixing_mode = 'plain' ,
mixing_beta = 0.1D0 , mixing_ndim=12
diagonalization = 'cg' ,
/
&IONS
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
/
ATOMIC_SPECIES
Si 12.01000 Si.pz-vbc.UPF
K_POINTS automatic
12 12 12 0 0 0
CELL_PARAMETERS
0.000000000000000 2.715350000000000 2.715350000000000
2.715350000000000 -0.000000000000001 2.715350000000000
2.715350000000000 2.715349999999999 -0.000000000000000
ATOMIC_POSITIONS (crystal)
Si 0.0000000000000000 0.0000000000000000 0.0000000000000000
Si 0.2500000000000000 1.2500000000000002 0.2500000000000001
PL Gong
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Email: [email protected]
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