[Pw_forum] Re : Pw_forum Digest, Vol 55, Issue 46

[debbichi mourad]

Dear Giacomo,
verify if your pseudopotential for Zn it is Norm - Conserving pseudopotential ?

Sincerely
A+


DEBBICHI Mourad
 Unité de Recherche Physique des Solides,
99/UR/13-19,
Département de Physique, 
Faculté des Science de Monastir, 
Avenue de l'Environnement 5019, Monastir Tunisie. 
tél:+21697487042
mourad_fsm at yahoo.fr


________________________________

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Message: 2
Date: Thu, 26 Jan 2012 16:11:23 +0100
From: Layla Martin-Samos <lmartinsamos at gmail.com>
Subject: Re: [Pw_forum] (no subject)
To: "giacsport at libero.it" <giacsport at libero.it>
Cc: pw_forum at pwscf.org
Message-ID:
    <CAGCSmJSwZrrbuO8sOrfPG=R=X7-JxPfhjmPkTBw4MUTWkAiSQw at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Dear Giacomo, you are trying to make an EXX calculation did you compile
addig by hand in the make.sys file (DFLAGS and FDFLAGS) the -DEXX flag?

bests

Layla

2012/1/26 giacsport at libero.it <giacsport at libero.it>

> Dear All,
>              I have installed the 4.3.2 version of pwscf on the CINECA sp6
> machine. The compilation was successful.
> Now I am trying to make some benchmark calculations with some pseudos I
> previously used and well tested.
> As far as I launch the job whose input you find below, I get the "usual"
> error
> message regarding the namelist error, i.e.
>
>
>     Program PWSCF v.4.3.2      starts on 26Jan2012 at 11:22:14
>
>     Parallel version (MPI), running on     8 processors
>     R & G space division:  proc/pool =    8
>
>     Current dimensions of program PWSCF are:
>     Max number of different atomic species (ntypx) = 10
>     Max number of k-points (npk) =  40000
>     Max angular momentum in pseudopotentials (lmaxx) =  3
>     Waiting for input...
>     Reading input from stdin
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from  read_namelists  : error #        88
>      reading namelist system
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>
>
> Now, I find it quite strange, because exactly same input and pseudos gave
> no
> error message in a local cluster (Intel Xeon machine).
> Can you help me?
> Thanks!
>
> Giacomo
>
>
>
>
> &CONTROL
>    calculation = "relax"
>    pseudo_dir = './'
>    outdir='./',
>    restart_mode="from_scratch",
>    prefix='ZnO_WZ',
>    tprnfor     = .true.,
>    tstress     = .true.,
>    wf_collect=.true.,
> /
> &SYSTEM
>    ibrav=  4, celldm(1) =6.13821, celldm(3)=1.6023951, nat=  4, ntyp= 2,
>    ecutwfc =105.0,  nbnd = 100,
>    input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2,
>    x_gamma_extrapolation = .TRUE.
> /
> &ELECTRONS
>    diagonalization='david'
>    mixing_mode = 'plain'
>    mixing_beta = 0.7
>    conv_thr =  1.0d-8
> /
> &IONS
>    ion_dynamics='bfgs'
> /
> ATOMIC_SPECIES
>  Zn  65.38     Zn_pz-12.cpi.UPF
>  O  15.9994   O.pz-mt.UPF
> ATOMIC_POSITIONS (crystal)
> Zn       0.935705        1.62101        0.
> Zn       1.87141         0.             2.5938
> O        0.935705        1.62101        1.98114
> O        1.87141         0.             4.57494
> K_POINTS (automatic)
> 9 9 6 0 0 0
>
>
>
> --
> Giacomo GIORGI
>
> Department of Chemical System Engineering,
> School of Engineering, The University of Tokyo
> 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
> E-mail: giacomo at tcl.t.u-tokyo.ac.jp
>
>
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