[Pw_forum] Solvent model did not switch on

Mon Nov 7 15:59:45 CET 2016

Dear Xu Huang,

The command to run a pw calculation with the solvent model is indeed the one you are using, pw.x --environ < file.in > file.out. If this is not running properly, there may be problems with the compilation of the code. You did not mention anything about it, so I will not rule out the possibility that you have not installed the Environ plugin properly. Environ is not (yet) automatically distributed and installed with QE, you need to download it (e.g. from here http://qe-forge.org/gf/project/electroemb/frs/ ) and install it following a dedicated procedure, you can find more details in the project webpage: http://www.quantum-environment.org/installation.html. In the same website, there is also a new FAQ section http://www.quantum-environment.org/faq.html concerning some possible issues that you may encounter running the module. I would recommend you to double check that the installation went fine and to try running one or two examples from the Environ directory (in Environ/examples/) to check that the results are the correct ones. Please let me know if you still find problems running the code, in case I will be happy to provide more support.

Best,

Oliviero
________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Huang, Xu [xu-huang at uiowa.edu]
Sent: Wednesday, November 02, 2016 2:06 AM
To: huangxu1706 at sina.com; PWSCF Forum
Subject: Re: [Pw_forum] Solvent model did not switch on

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
/

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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