[Pw_forum] Solvent model did not switch on

huangxu1706 at sina.com huangxu1706 at sina.com
Tue Nov 1 17:02:12 CET 2016


 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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