[Pw_forum] SCF convergence problem of the charged system in Continuum Solvation (Environ)
Yang, Chi-Ta
chita-yang at uiowa.edu
Mon Nov 16 22:38:06 CET 2015
Dear all,
I am trying to study the dihydrogen phosphate adsorption on LiCoO2 in water environment, but having difficulty getting the SCF converged.
As suggested, I have changed ecutrho, mixing_beta, mixing_mode, degauss, and increase mixing_ndim & nbnd, but still not working.
Could anyone please help ~
Below are my Environ.in and input file. Shown in the very bottom are part of the "estimated scf accuracy" after 100 iterations.
Thanks a lot,
Chi-Ta Yang
University of Iowa
...............................
&Environ
!
environ_type = 'input'
environ_thr=1.d0
eps_mode='full'
tolrhopol = 5.D-13
mixrhopol = 0.6
env_static_permittivity = 80
env_surface_tension = 0.D0
env_pressure = 0.D0
!
/
..............................
&CONTROL
calculation = 'relax',
prefix = 'LiCoO2_b',
pseudo_dir = '/import/u/u1/uaf/uacyang1/PP',
outdir = './temp/',
!restart_mode = 'restart',
/
&SYSTEM
ibrav = 4,
celldm(1) = 10.772935768,
celldm(3) = 6.000000000,
nat = 62,
ntyp = 5,
tot_charge = -2,
ecutwfc = 40,
ecutrho = 480,
occupations = 'smearing',
smearing = 'mv',
degauss = 0.03,
nspin = 1,
assume_isolated= 'slabz'
nbnd=260
/
&ELECTRONS
electron_maxstep = 100,
diagonalization = 'cg',
conv_thr = 1.d-6,
mixing_mode='local-TF'
mixing_beta = 0.1,
mixing_ndim=12
/
&IONS
/
ATOMIC_SPECIES
Co 1.00 Co.pbe-nd-rrkjus.UPF
O 1.00 O.pbe-rrkjus.UPF
H 1.00 H.pbe-van_ak.UPF
Li 1.00 Li.pbe-n-van.UPF
P 1.00 P.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
O -2.013052208 4.394730956 -3.412139570
H -1.646168388 3.492905156 -3.334420757
O -0.982358582 0.725048315 -2.409935868
P 0.309275214 -0.126797993 -1.915310106
H -1.586454203 0.963612389 -1.673875637
O 1.320874748 0.767303347 -1.243788535
O 2.765283447 3.534337670 -1.207680525
H 1.405657379 0.835355246 0.238139354
H 2.829005124 3.380580613 0.239042736
O 1.423999636 0.858872404 1.284300305
O 4.261014423 0.865623952 1.327107419
O -0.014290678 3.333755297 1.349240393
O 2.846080466 3.327705005 1.289626533
Co -0.026553881 1.694252973 2.236598106
Co 2.862404124 1.673228403 2.247837242
Co -1.413469934 4.141678907 2.252993335
Co 1.400118971 4.163981595 2.238637018
O -0.005317417 0.037424429 3.287020389
O 2.843398269 0.040089478 3.266756910
O -1.433413640 2.504980693 3.266974623
O 1.421273301 2.503834068 3.285833005
Li 1.409779178 0.862134868 4.569440971
Li 4.289140705 0.839787792 4.584614816
Li 0.015168233 3.306784508 4.582886005
Li 2.833475466 3.328075914 4.569639359
O -0.002444537 1.648017108 5.894970935
O 2.850153791 1.646694828 5.892384953
O -1.425276503 4.115074155 5.892559603
O 1.422608974 4.116229771 5.894895924
Co -0.000480201 0.000163159 6.901918871
Co 2.850034898 0.000098025 6.901829836
Co -1.425664627 2.468478082 6.901862639
Co 1.424844280 2.468644544 6.901745522
O 1.426907608 0.821314982 7.909147218
O 4.274128261 0.821858460 7.911878159
O -0.000660753 3.290096800 7.911159586
O 2.851409162 3.288756016 7.909190076
Li 0.019808652 1.612143974 9.238385935
Li 2.837447459 1.634005612 9.222662693
Li -1.436345558 4.101310922 9.221363049
Li 1.443075369 4.078011971 9.239092537
O 1.430212295 2.433434981 10.528864611
O 4.284953479 2.431366997 10.546263749
O 0.008751740 4.897005802 10.546693189
O 2.856335029 4.899698592 10.526937960
Co 1.451513725 0.773198385 11.576411744
Co 4.265219926 0.795151595 11.563125488
Co -0.011188321 3.263544923 11.567906287
Co 2.878008832 3.242192999 11.578816714
O 0.005577841 1.608346799 12.527810165
O 2.866026248 1.602806828 12.466732342
O -1.409998439 4.071574946 12.485929453
O 1.427569909 4.077565821 12.535577586
H 0.021714113 1.551548591 13.578961111
H 1.445536592 4.098538522 13.579759895
O 0.084217896 1.396751579 15.024611916
O 1.532213522 4.162477479 15.077833044
H -1.258971695 3.974491186 15.513986838
P 5.392138948 0.125934082 15.743022733
O -1.866564100 4.215813663 16.245949202
H 4.494878527 1.451788284 17.157643942
O 4.865578267 0.552059651 17.237781886
K_POINTS {automatic}
4 4 1 1 1 1
...............................
estimated scf accuracy < 317.14072648 Ry
estimated scf accuracy < 160.72387516 Ry
estimated scf accuracy < 192.39009592 Ry
estimated scf accuracy < 92.22211467 Ry
estimated scf accuracy < 6.12788557 Ry
estimated scf accuracy < 8.07289150 Ry
estimated scf accuracy < 8.54947204 Ry
estimated scf accuracy < 23.65993747 Ry
estimated scf accuracy < 11.66848420 Ry
estimated scf accuracy < 199.22932437 Ry
estimated scf accuracy < 126.14325291 Ry
estimated scf accuracy < 41.68461601 Ry
estimated scf accuracy < 38.22909919 Ry
estimated scf accuracy < 28.56047317 Ry
estimated scf accuracy < 54.79317122 Ry
estimated scf accuracy < 57.60618358 Ry
estimated scf accuracy < 27.00069174 Ry
estimated scf accuracy < 37.99145505 Ry
estimated scf accuracy < 104.39434505 Ry
estimated scf accuracy < 131.91165554 Ry
estimated scf accuracy < 89.15233554 Ry
estimated scf accuracy < 3.82170490 Ry
estimated scf accuracy < 2.77485238 Ry
estimated scf accuracy < 1.07485998 Ry
estimated scf accuracy < 1.52115316 Ry
estimated scf accuracy < 2.75331246 Ry
estimated scf accuracy < 2.67842347 Ry
estimated scf accuracy < 1.25530033 Ry
estimated scf accuracy < 1.28041578 Ry
estimated scf accuracy < 0.98677839 Ry
estimated scf accuracy < 1507.30242084 Ry
estimated scf accuracy < 1504.25981314 Ry
estimated scf accuracy < 1505.41883928 Ry
estimated scf accuracy < 1470.99080902 Ry
estimated scf accuracy < 1494.37056195 Ry
estimated scf accuracy < 1513.67488930 Ry
estimated scf accuracy < 1511.71657016 Ry
estimated scf accuracy < 1507.63130469 Ry
estimated scf accuracy < 1481.86129876 Ry
estimated scf accuracy < 1480.44670056 Ry
estimated scf accuracy < 1488.43838425 Ry
estimated scf accuracy < 1508.81905891 Ry
estimated scf accuracy < 1510.20884399 Ry
estimated scf accuracy < 535.96634761 Ry
estimated scf accuracy < 626.14631876 Ry
estimated scf accuracy < 622.68091534 Ry
estimated scf accuracy < 416.09289558 Ry
estimated scf accuracy < 201.78157150 Ry
estimated scf accuracy < 61.25426088 Ry
estimated scf accuracy < 29.96644383 Ry
estimated scf accuracy < 16.67869693 Ry
estimated scf accuracy < 13.58895109 Ry
estimated scf accuracy < 7.38429878 Ry
estimated scf accuracy < 5.84779665 Ry
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