[QE-developers] GCSCF & ESM-RISM - too many bands are not converged

Mon Jun 7 12:09:21 CEST 2021

Hello,
would it work using "standard" davidson diagonalization, or "fail-safe" cg diagonalization?

--
Lorenzo Paulatto - Paris
On Jun 7 2021, at 12:05 pm, Kaňka Jiří <kanka at ufe.cz> wrote:
>
> 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
> _______________________________________________
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> developers at lists.quantum-espresso.org
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