[Pw_forum] Solvent model did not switch on

[Paolo Giannozzi]

"pw.x --environ"?

On Tue, Nov 1, 2016 at 5:02 PM, <huangxu1706 at sina.com> wrote:

>  Dear all,
>
> I'm using QE-5.4.0 solvent model for the LiCoO2 surface simulation under
> water background. The structural optimization and environ.in are both
> listed below. The surface slab is packed along z-direction, so I
> put assume_isolated = 'slabz'. However, I found that the output seemed
> didn't recognize the environ parameters at all and the output file is just
> a relaxation without environ function. And there is no error message about
> the environ, either. Do you know what's wrong with my input files? Is there
> any other parameter I should add to switch on this function?
>
> Thank you,
> Xu Huang
>
> -----------------------------------------
> 1. Relaxation input-> LiCoO2.relax.in
> -----------------------------------------
> &CONTROL
>   calculation = 'relax',
>   pseudo_dir = '/home1/04482/tg837818/pwf/',
>   prefix = 'LiCoO2',
>   outdir = './temp',
> !  restart_mode = 'restart',
> /
> &SYSTEM
>   ibrav = 4,
>   celldm(1) = 5.366161805,
>   celldm(3) = 12.00000000,
>   nat = 11,
>   ntyp = 3,
>   ecutwfc = 40,
>   ecutrho = 320,
>   occupations = 'smearing',
>   smearing = 'mv',
>   degauss = 0.02,
>   nspin = 2,
>   starting_magnetization(2) = 0.01,
>   lda_plus_u = .true.,
>   Hubbard_U(1) = 4.91,
>   Hubbard_U(2) = 1.0d-10,
>   assume_isolated = 'slabz'
> /
> &ELECTRONS
>   electron_maxstep = 100,
>   diagonalization = 'david',
>   conv_thr = 3.0d-7,
>   mixing_beta = 0.2,
> /
> &IONS
> /
> ATOMIC_SPECIES
>   Co  1.00   Co.pbe-nd-rrkjus.UPF
>   O   1.00   O.pbe-rrkjus.UPF
>   Li  1.00   Li.pbe-s-van_ak.UPF
> ATOMIC_POSITIONS {crystal}
> O       -0.333333333  -0.666666667  -0.163633536
> Co      -0.666666667  -0.333333333  -0.138069939
> O        0.000000000   0.000000000  -0.107235071
> Li      -0.333333333  -0.666666667  -0.068185624
> O       -0.666666667  -0.333333333  -0.029980859
> Co       0.000000000   0.000000000   0.000000000
> O        0.666666667   0.333333333   0.029980859
> Li       0.333333333   0.666666667   0.068185624
> O       -0.000000000  -0.000000000   0.107235071
> Co       0.666666667   0.333333333   0.138069939
> O        0.333333333   0.666666667   0.163633536
> K_POINTS {automatic}
>   8 8 1 1 1 1
>
> -----------------------------------------
> 2. Environment input-> environ.in
> -----------------------------------------
> &ENVIRON
>   verbose = 0
>   environ_thr = 1.0d-1
>   environ_type = 'input'
>   eps_mode='full'
>   tolrhopol = 5.0d-13
>   mixrhopol = 0.6
>   env_static_permittivity = 80
>   env_surface_tension = 0.d0
>   env_pressure = 0.d0
> /
>
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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