[QE-developers] GCSCF & ESM-RISM - too many bands are not converged
Kaňka Jiří
kanka at ufe.cz
Mon Jun 7 12:05:47 CEST 2021
Dear QE-ESM-RISM developers,
when I run the input file given below, it stops with
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.10
RMM-DIIS diagonalization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine c_bands (1):
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The simulated molecular system is Au[111] surface with the alkanethiolate self-assembled monolayer.
Input file:
&control
calculation = 'scf'
prefix = 'QErism-4SC4-3MPA-NaCl-p1V_aqr'
pseudo_dir = '/storage/brno2/home/kanka/qe-RISM/'
outdir = '/storage/brno2/home/kanka/qe-RISM/'
wf_collect = .true.
trism = .true.
tprnfor = .true.
! disk_io = 'none'
! restart_mode = 'restart'
max_seconds = 82800 ! with walltime 24 hours
/
&system
ecutrho = 32.00000e+01
ecutwfc = 4.00000e+01
ibrav = 0
nat = 92
ntyp = 5
vdw_corr = 'Grimme-D2'
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.01
assume_isolated = 'esm', esm_bc='bc1'
starting_charge(3) = -1.0
lgcscf = .true.
gcscf_mu = -5.052 ! PZC = -6.052
gcscf_conv_thr = 1.d-2
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 500
mixing_beta = 0.1
diagonalization = 'rmm', diago_rmm_conv = .false., diago_rmm_ndim = 4
! startingpot = "file"
! startingwfc = "file"
/
&rism
nsolv = 3, closure = 'kh'
tempv = 300.0 ! Kelvin
ecutsolv = 160.0 ! Rydberg
!
! Lennard-Jones for each atom
!
! For Al using universal force field
solute_lj(1) = 'uff'
solute_lj(2) = 'uff'
solute_lj(3) = 'uff'
solute_lj(4) = 'uff'
solute_lj(5) = 'uff'
!
! 1D-RISM's setting
!
! starting1d = 'file'
rism1d_conv_thr = 1.0e-8
rism1d_maxstep = 50000
mdiis1d_size = 20
mdiis1d_step = 0.1
!
! 3D-RISM's setting
!
! starting3d = 'file'
rism3d_maxstep = 200000
rism3d_conv_thr = 1.0e-6
rism3d_conv_level = 0.5
!
! For Laue-RISM calculation
! in a.u.
!
laue_expand_right = 60.0
laue_starting_right = -24.31
/
ATOMIC_SPECIES
H 1.007825 'H.pbe-rrkjus_psl.1.0.0.UPF'
Au 196.966551 'Au.pbe-n-rrkjus_psl.1.0.0.UPF'
S 31.972070 'S.pbe-nl-rrkjus_psl.1.0.0.UPF'
O 15.994914 'O.pbe-n-rrkjus_psl.1.0.0.UPF'
C 12.0 'C.pbe-n-rrkjus_psl.1.0.0.UPF'
K_POINTS automatic
5 5 1 0 0 0
SOLVENTS {mol/L}
H2O -1.0 H2O.spc.MOL
Na+ 1.0 Na+.aq.MOL
Cl- 1.0 Cl-.aq.MOL
CELL_PARAMETERS (angstrom)
8.651274700 -4.994815780 0.000000000
0.000000000 9.989631540 0.000000000
0.000000000 0.000000000 57.497386530
ATOMIC_POSITIONS (angstrom)
C -1.58389 2.98562 -5.53103
C 2.76225 -4.49556 -5.53038
C 2.74813 0.49723 -5.52432
H -3.42828 -2.27021 -6.53985
H -3.45064 2.73927 -6.53770
H 0.89462 -4.75639 -6.53256
H 0.88073 0.24781 -6.52940
H -1.97524 -2.53007 -7.56994
H -1.99569 2.45919 -7.56000
H 2.34943 -5.02382 -7.55828
H 2.33540 -0.03043 -7.55269
H -1.52364 -0.05282 -7.54106
H -1.51663 4.93055 -7.53973
H 2.80996 -2.54852 -7.53475
H 2.81076 2.44202 -7.53244
H -3.00553 0.18485 -6.52370
H -2.99496 5.18894 -6.52219
H 1.32773 -2.30280 -6.51999
H 1.33152 2.69794 -6.51567
H -0.80348 -3.13940 -4.17718
H -0.87639 1.85222 -4.13949
H 3.50712 -5.63000 -4.15925
H 3.46088 -0.63520 -4.13459
Au -3.60470 1.24870 -11.68400
Au -3.60470 6.24352 -11.68400
Au 0.72094 -1.24870 -11.68400
Au 0.72094 3.74611 -11.68400
Au -2.16282 -2.91364 -14.03858
Au -2.16282 2.08117 -14.03858
Au 2.16282 -5.41105 -14.03858
Au 2.16282 -0.41623 -14.03858
Au -0.72094 -2.08117 -16.39316
Au -0.72094 2.91364 -16.39316
Au 3.60470 -4.57858 -16.39316
Au 3.60470 0.41623 -16.39316
Au -3.60470 1.24870 -18.74774
Au -3.60470 6.24352 -18.74774
Au 0.72094 -1.24870 -18.74774
Au 0.72094 3.74611 -18.74774
Au -2.16282 -1.24870 -11.68400
Au -2.16282 3.74611 -11.68400
Au 2.16282 -3.74611 -11.68400
Au 2.16282 1.24870 -11.68400
Au -0.72094 -0.41623 -14.03858
Au -0.72094 4.57858 -14.03858
Au 3.60470 -2.91364 -14.03858
Au 3.60470 2.08117 -14.03858
Au -3.60470 -2.08117 -16.39316
Au -3.60470 2.91364 -16.39316
Au 0.72094 -4.57858 -16.39316
Au 0.72094 0.41623 -16.39316
Au -2.16282 -1.24870 -18.74774
Au -2.16282 3.74611 -18.74774
Au 2.16282 -3.74611 -18.74774
Au 2.16282 1.24870 -18.74774
Au -0.72094 -3.74611 -11.68400
Au -0.72094 1.24870 -11.68400
Au 3.60470 -6.24352 -11.68400
Au 3.60470 -1.24870 -11.68400
Au -3.60470 -0.41623 -14.03858
Au -3.60470 4.57858 -14.03858
Au 0.72094 -2.91364 -14.03858
Au 0.72094 2.08117 -14.03858
Au -2.16282 0.41623 -16.39316
Au -2.16282 5.41105 -16.39316
Au 2.16282 -2.08117 -16.39316
Au 2.16282 2.91364 -16.39316
Au -0.72094 -3.74611 -18.74774
Au -0.72094 1.24870 -18.74774
Au 3.60470 -6.24352 -18.74774
Au 3.60470 -1.24870 -18.74774
S -3.50724 -0.40645 -8.72404
S -3.50539 4.59973 -8.72103
S 0.82681 -2.89687 -8.71987
S 0.82329 2.10702 -8.71461
O -1.43293 -3.23627 -4.93855
O -1.50575 1.76270 -4.90184
O 2.87810 -5.72556 -4.92112
O 2.83277 -0.72663 -4.89776
O -0.98633 -1.02699 -5.07830
O -0.97646 3.95046 -5.08540
O 3.34089 -3.52014 -5.06968
O 3.35113 1.46410 -5.07705
C -2.41365 -1.88785 -6.77773
C -2.43031 3.10868 -6.77168
C 1.91136 -4.37837 -6.76858
C 1.90037 0.61868 -6.76427
C -2.53024 -0.45371 -7.29636
C -2.52817 4.54294 -7.29380
C 1.80148 -2.94493 -7.29059
C 1.79989 2.05258 -7.28685
C -1.55907 -2.00444 -5.54201
I tested SAM with 3-MPA, 6-MHA, 11-MUA and 16-MHDA with +1V and -1V against PZC. Only for 16-MHDA with +1V calculation finished correctly, for 16-MHDA with -1V RMM-DIIS was running but oscillating.
All other cases ended with the error given above. All the system were running without problems with ESM-RISM itself.
Thank you.
Best regards,
Jiri Kanka
Optical Biosensors dpt.
Institute of Photonics and Electronics
Czech Academy of Sciences
Prague
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20210607/3cbe5ce6/attachment-0001.html>
More information about the developers
mailing list