oscillations in the forces for the calculation with water is treated as a solvent
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KC Bhamu
Apr 15, 2021, 11:13:17 PM4/15/21
to quantum-environ-users
Dear Developers,
Thank you
I am ruining a hydrocarbon molecule with water as a solvent.
I have successfully tested this environ code for my other molecule without any issue.
But this time I see the oscillations in the forces and the structure is not converging. I also notice the oscillation in the total energy of the system in each step.
I am keeping all necessary information below. Please guide me how can I solve the issue.
my input file for QE is
calculation = 'relax'
verbosity = 'default'
etot_conv_thr = 0.0001
forc_conv_thr = 0.001
nstep = 400
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0
nat = 84
ntyp = 2
ecutwfc=45,
ecutrho=450,
occupations='smearing',
smearing='gaussian',
degauss=0.01,
! vdw_corr = 'DFT-D3'
assume_isolated='mt'
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0D-8
mixing_beta = 0.3
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
H 1.0079000000 H.pbe-rrkjus_psl.1.0.0.UPF
C 12.0107000000 C.pbe-n-rrkjus_psl.1.0.0.UPF
and the environ.in file is
&ENVIRON
!
verbose = 0
environ_thr = 1.d-1
environ_type = 'water'
env_electrostatic = .true.
!
/
&BOUNDARY
/
&ELECTROSTATIC
!
pbc_correction = 'parabolic'
pbc_dim = 0
!
tol = 1.d-11
mix = 0.6
solver = 'iterative'
auxiliary = 'full'
!
/
The trend in the forces is shown below.
Total force = 0.023004 Total SCF correction = 0.000139
Total force = 0.014468 Total SCF correction = 0.000111
Total force = 0.016589 Total SCF correction = 0.000182
Total force = 0.019590 Total SCF correction = 0.000063
Total force = 0.016731 Total SCF correction = 0.000010
Total force = 0.018235 Total SCF correction = 0.000009
Total force = 0.018936 Total SCF correction = 0.000016
Total force = 0.019283 Total SCF correction = 0.000013
Total force = 0.013063 Total SCF correction = 0.000017
Total force = 0.015319 Total SCF correction = 0.000009
Total force = 0.017614 Total SCF correction = 0.000018
Total force = 0.018689 Total SCF correction = 0.000009
Total force = 0.019184 Total SCF correction = 0.000008
Total force = 0.013064 Total SCF correction = 0.000009
Total force = 0.015327 Total SCF correction = 0.000009
Total force = 0.017618 Total SCF correction = 0.000014
Total force = 0.018697 Total SCF correction = 0.000014
Total force = 0.019193 Total SCF correction = 0.000004
Total force = 0.013062 Total SCF correction = 0.000004
Total force = 0.015317 Total SCF correction = 0.000017
Total force = 0.017612 Total SCF correction = 0.000014
Total force = 0.018683 Total SCF correction = 0.000005
Total force = 0.019187 Total SCF correction = 0.000011
Total force = 0.013069 Total SCF correction = 0.000015
Total force = 0.015318 Total SCF correction = 0.000014
Total force = 0.017615 Total SCF correction = 0.000013
Total force = 0.018690 Total SCF correction = 0.000014
Total force = 0.019190 Total SCF correction = 0.000013
Total force = 0.013062 Total SCF correction = 0.000017
Total force = 0.015318 Total SCF correction = 0.000006
Total force = 0.017613 Total SCF correction = 0.000019
Total force = 0.018683 Total SCF correction = 0.000017
Total force = 0.019181 Total SCF correction = 0.000011
Total force = 0.013064 Total SCF correction = 0.000012
Total force = 0.015317 Total SCF correction = 0.000008
Total force = 0.017611 Total SCF correction = 0.000010
Total force = 0.018680 Total SCF correction = 0.000010
Total force = 0.019187 Total SCF correction = 0.000015
Total force = 0.013064 Total SCF correction = 0.000008
Total force = 0.015317 Total SCF correction = 0.000016
Total force = 0.017618 Total SCF correction = 0.000012
Total force = 0.018692 Total SCF correction = 0.000008
Total force = 0.019185 Total SCF correction = 0.000005
Total force = 0.013065 Total SCF correction = 0.000009
Total force = 0.015319 Total SCF correction = 0.000011
Total force = 0.017619 Total SCF correction = 0.000018
Total force = 0.018679 Total SCF correction = 0.000008
Total force = 0.019179 Total SCF correction = 0.000008
Total force = 0.013063 Total SCF correction = 0.000014
Total force = 0.015317 Total SCF correction = 0.000014
Total force = 0.017617 Total SCF correction = 0.000011
Total force = 0.018690 Total SCF correction = 0.000013
Total force = 0.019185 Total SCF correction = 0.000012
Total force = 0.013063 Total SCF correction = 0.000006
Total force = 0.015319 Total SCF correction = 0.000014
Total force = 0.017612 Total SCF correction = 0.000013
Total force = 0.018683 Total SCF correction = 0.000005
Total force = 0.019187 Total SCF correction = 0.000009
Total force = 0.013062 Total SCF correction = 0.000016
Total force = 0.015320 Total SCF correction = 0.000014
Total force = 0.017610 Total SCF correction = 0.000006
Total force = 0.018688 Total SCF correction = 0.000004
Total force = 0.019191 Total SCF correction = 0.000009
Total force = 0.013063 Total SCF correction = 0.000008
Total force = 0.015320 Total SCF correction = 0.000011
Total force = 0.017614 Total SCF correction = 0.000004
Total force = 0.018681 Total SCF correction = 0.000010
Total force = 0.019186 Total SCF correction = 0.000005
Total force = 0.013065 Total SCF correction = 0.000011
Total force = 0.015317 Total SCF correction = 0.000006
Total force = 0.017615 Total SCF correction = 0.000015
Total force = 0.018689 Total SCF correction = 0.000010
Total force = 0.019185 Total SCF correction = 0.000013
Total force = 0.013063 Total SCF correction = 0.000006
Total force = 0.015320 Total SCF correction = 0.000007
Total force = 0.017614 Total SCF correction = 0.000010
Total force = 0.018675 Total SCF correction = 0.000019
Total force = 0.019187 Total SCF correction = 0.000006
Total force = 0.013062 Total SCF correction = 0.000007
Total force = 0.015318 Total SCF correction = 0.000006
Total force = 0.017621 Total SCF correction = 0.000011
Total force = 0.018699 Total SCF correction = 0.000016
Total force = 0.019197 Total SCF correction = 0.000016
Total force = 0.013063 Total SCF correction = 0.000005
Total force = 0.015321 Total SCF correction = 0.000009
Total force = 0.017619 Total SCF correction = 0.000011
Total force = 0.018683 Total SCF correction = 0.000007
Total force = 0.019184 Total SCF correction = 0.000019
Total force = 0.013064 Total SCF correction = 0.000017
Total force = 0.015323 Total SCF correction = 0.000017
Total force = 0.017612 Total SCF correction = 0.000007
Total force = 0.018692 Total SCF correction = 0.000012
Total force = 0.019193 Total SCF correction = 0.000012
Total force = 0.013064 Total SCF correction = 0.000009
Total force = 0.015317 Total SCF correction = 0.000009
Total force = 0.017612 Total SCF correction = 0.000014
Total force = 0.018678 Total SCF correction = 0.000011
Total force = 0.019176 Total SCF correction = 0.000013
Total force = 0.013066 Total SCF correction = 0.000019
Total force = 0.015321 Total SCF correction = 0.000014
Total force = 0.017620 Total SCF correction = 0.000019
Total force = 0.018691 Total SCF correction = 0.000011
Total force = 0.019185 Total SCF correction = 0.000013
Total force = 0.013063 Total SCF correction = 0.000012
Total force = 0.015319 Total SCF correction = 0.000008
Total force = 0.017609 Total SCF correction = 0.000005
Total force = 0.018681 Total SCF correction = 0.000009
Total force = 0.019189 Total SCF correction = 0.000009
Total force = 0.013063 Total SCF correction = 0.000013
Total force = 0.015315 Total SCF correction = 0.000008
Total force = 0.017617 Total SCF correction = 0.000003
Total force = 0.018694 Total SCF correction = 0.000016
Total force = 0.019182 Total SCF correction = 0.000009
Thank you
Bhamu
KC Bhamu
Apr 29, 2021, 1:47:41 AM4/29/21
to quantum-environ-users
Hii All,
The issue was with the size of the vacuum. With a sufficiently large vacuum, the job has finished successfully.
Thank you
Bhamu
andr...@gmail.com
Jul 7, 2021, 4:05:37 PM7/7/21
to quantum-environ-users
Thank you for reporting the issue together with its solution! It sounded like a problem with the convergence of the SCF, but the vacuum size seems a reasonable explanation as well.
Best,
Oliviero
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