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-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of Paolo Giannozzi <p.gianno...@gmail.com> Sent: Tuesday, November 1, 2016 3:14:18 PM To: huangxu1...@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, <huangxu1...@sina.com<mailto:huangxu1...@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@pwscf.org<mailto:Pw_forum@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
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