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.UPFATOMIC_POSITIONS {crystal}O -0.333333333 -0.666666667
-0.163633536Co -0.666666667 -0.333333333 -0.138069939O
0.000000000 0.000000000 -0.107235071Li -0.333333333 -0.666666667
-0.068185624O -0.666666667 -0.333333333 -0.029980859Co
0.000000000 0.000000000 0.000000000O 0.666666667 0.333333333
0.029980859Li 0.333333333 0.666666667 0.068185624O -0.000000000
-0.000000000 0.107235071Co 0.666666667 0.333333333 0.138069939O
0.333333333 0.666666667 0.163633536K_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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