Hello all,
I am currently trying to use Environ and am experiencing difficulty. When
running vc-relax I am receiving the error "bands not converged". This is
despite changing the environ_thr, tol, solvent_mode, conv_thr, diagonalization,
and mixing_mode. I have yet to see it complete a single full scf cycle, and
watching the estimated scf accuracy it will periodically explode hitting values
as large as 1700 Ry before finally giving the error message.
Any additional suggestions would be very much appreciated. Both the pw.x and
environ.in files have been pasted below. I am using QE 6.2.1 and Environ 1.0.
Thanks,
Lance Kavalsky
University of Toronto
&control
disk_io='high'
tprnfor = .TRUE.
restart_mode = 'from_scratch',
prefix = 'all',
calculation ='vc-relax',
outdir = './all',
Pseudo_dir = '~/qe_pseudo'
nstep = 1000000
/
&system
assume_isolated = 'slabz'
ibrav=0,
nat=33,
nbnd=120
nosym= .TRUE
ntyp=2,
ecutwfc=60,
degauss=0.02,
occupations='smearing'
smearing='mp'
vdw_corr='grimme-d2',
/
&electrons
mixing_mode='local-TF',
mixing_beta=0.2,
electron_maxstep=200,
conv_thr = 1.D-5
/
&ions
/
&cell
/
CELL_PARAMETERS
18.638982356 0.000000000 0.000000000
-9.319491169 16.141832210 0.000000000
0.000000000 0.000000000 43.442244346
ATOMIC_SPECIES
C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF
Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF
ATOMIC_POSITIONS angstrom
Li 2.465903098 2.847312956 7.998767559
C -0.001222067 -0.002150713 5.748168621
C -0.006894107 1.419668805 5.748711907
C -1.235385692 2.135486140 5.748168054
C -1.235385692 3.559103273 5.748168054
C -2.465827629 4.271813207 5.747820607
C -2.465827488 5.694593503 5.747451858
C -3.697991730 6.405978452 5.747822309
C -3.699995777 7.827928911 5.748170451
C 2.465832575 -0.007964030 5.748711231
C 2.465830973 1.415317747 5.733405805
C 1.225702627 2.131306376 5.733413904
C 1.225702627 3.563283037 5.733413904
C -0.006894107 4.274920608 5.748711907
C -0.001222067 5.696740126 5.748168621
C -1.233668925 6.405976111 5.747821630
C -1.231667255 7.827928014 5.748169206
C 4.932884056 -0.002150957 5.748168156
C 4.938555745 1.419665120 5.748705064
C 3.705961632 2.131305141 5.733395741
C 3.705961632 3.563284272 5.733395741
C 2.465830973 4.279271666 5.733405805
C 2.465832575 5.702553443 5.748711231
C 1.231662375 6.408544130 5.748170451
C 1.233666422 7.830494589 5.747822309
C 7.397488816 -0.000004090 5.747451858
C 7.397488675 1.422776206 5.747820607
C 6.167048845 2.135488891 5.748165854
C 6.167048845 3.559100522 5.748165854
C 4.938555745 4.274924293 5.748705064
C 4.932884056 5.696740370 5.748168156
C 3.699990897 6.408545027 5.748169206
C 3.697989227 7.830496930 5.747821630
K_POINTS automatic
4 4 1 0 0 0
environ.in
&ENVIRON
environ_type='input',
env_static_permittivity=7.58
environ_thr=5.0
/
&BOUNDARY
solvent_mode='full'
/
&ELECTROSTATIC
pbc_correction = 'parabolic'
pbc_dim = 2
pbc_axis = 3
tol = 1.D-13
/
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