[Pw_forum] Solvent model did not switch on

[Huang, Xu]

Thank you for your email! I did forget to add it. But after I added it, the calculation was still unable to switch on the environment function. The executable line in my script is like this:


mpirun -n 16 $BIN_DIR/pw.x --environ < LiCoO2.relax.in > LiCoO2.relax.out


I also tried other ways like:

mpirun -n 16 $BIN_DIR/pw.x -environ < LiCoO2.relax.in > LiCoO2.relax.out

mpirun -n 16 $BIN_DIR/pw.x --environ environ.in < LiCoO2.relax.in > LiCoO2.relax.out

mpirun -n 16 $BIN_DIR/pw.x -environ environ.in < LiCoO2.relax.in > LiCoO2.relax.out


However, none of them worked for my slabz-water calculation. I wonder if it's because the solvent model function wasn't installed at all. But then I found that if I use those choices for isolated clusters, the environ can be switched on:

assume_isolated = 'makov-payne' or 'martyna-tuckerman'


But if it is assume_isolated = 'pcc', it still couldn't switch on the environ.


Is there anything I need to add to the executable line?


Thank you,

Xu Huang

________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Tuesday, November 1, 2016 3:14:18 PM
To: huangxu1706 at sina.com; PWSCF Forum
Subject: Re: [Pw_forum] Solvent model did not switch on

"pw.x --environ"?

On Tue, Nov 1, 2016 at 5:02 PM, <huangxu1706 at sina.com<mailto: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<http://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<http://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<http://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
/



_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://pwscf.org/mailman/listinfo/pw_forum



--
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161102/4d88cacd/attachment.html>