Dear Lance,
the problem might arise from the fact that you are performing a
vc-relax calculation. Note that solvation contributions to the stress
are not implemented, so Environ is not expected to run with variable
cells. You may try to relax the system at constant volume (calculation =
relax).
Francesco Nattino
EPFL
On 11/3/18 21:13, Lance Kavalsky wrote:
Dear Professor Andreussi,
Thank you so much for your detailed response! I changed continuum
interface to using the soft sphere approach and it appears to have
resolved the scf convergence issue.
It was able to complete a full scf cycle on the initial structure, but
before starting the second cycle it crashes now giving an error of:
%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 5 from
update_environ_charges : error # 1
Inconsistent integral of total charge
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Interestingly, setting env_static_permittivity=1.0 in environ.in and
removing assume_isolated = 'slabz' did not reproduce this error, and
the calculation was able to completely finish. I also noticed in the
output file just before the crash, it has the line "extrapolated
charge 131.09828, renormalised to 131.00000" and I'm wondering
if this may be related. I would very much appreciate any additional
suggestions to address this new error.
Best,
Lance Kavalsky
University of Toronto
------------------------------------------------------------------------
*From:* users <[email protected]> on behalf of
Andreussi, Oliviero <[email protected]>
*Sent:* Thursday, November 1, 2018 6:46 PM
*To:* Quantum Espresso users Forum
*Subject:* Re: [QE-users] [EXT] Environ Bands Not Converging
Hi,
Thanks for reporting the problem. I am not sure of its source, but the
defaults of Environ should be good enough for simple systems like
yours and if you tested different numerical parameters without success
this would suggest me that there is a physical reason why the
calculation is not converging. My main guess is that the problem
resides with the lithium ion. Have you tested the calculation without
lithium? Have you tried the calculation with lithium and without the
solvent? What pseudo potential are you using for lithium (does the
lithium ion have just one valence electron or does it also have its
core electrons)?
If lithium has only its valence electron and loses it to the
substrate, this is probably going to be a problem for SCCS. In SCCS
the continuum boundary is defined on the electronic density, so it
means that the continuum goes on top of the lithium ion. To avoid this
you could either use full potential for lithium or use an alternative
approach for the continuum interface, namely the soft-sphere solvation
approach (Fisicaro et al. JCTC 2017). To use the latter you can just
specify solvent_mode = ‘ionic’. In this case, you may want to check
that the soft-sphere radius for lithium is reasonable.
Hope this helps.
Best,
Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: [email protected] <mailto:[email protected]>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi
On Nov 1, 2018, at 5:28 PM, Lance Kavalsky
<[email protected]
<mailto:[email protected]>> wrote:
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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