[Pw_forum] I can't find the error :-(

[Janet Wong]

Hi Davide,

I think the source of your errors are the following lines:
ATOMIC_POSITIONS (crystal) <-- I think those rounded brackets "()"should be the squiggly brackets '{}' instead, Although I am sure if that makes a difference.
cosBC=?0.073568915, <--- the "?" should not be there
cosAC=?0.163584241,
cosAB=?0.046461386,

Best,
Janet

Janet Wong
Graduate Student
University of Toronto, Canada
________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Davide Tiana [d.tiana at bath.ac.uk]
Sent: Thursday, July 05, 2012 3:17 PM
To: pw-mailing_list
Subject: [Pw_forum] I can't find the error :-(

Dear all,
sorry if I bother you with a silly pw input. I can't figure out why
this input is wrong. Comparing with similar ones everything seems to
be fine.
(I don't know if it is another clue but it can be open with no problem
with PWgui).
Thanks in advanced for any helps you can give me.

where is the error in this input file?

&control
     calculation='relax',
     title='zigzag',
     wf_collect=.true.,
     outdir='./',
     prefix='zigzag',
     etot_conv_thr=5.0d-4,
     forc_conv_thr=1.0d-3,
  /
  &system
    ibrav=14,
    A=7.0008,
    B=9.7164,
    C=16.693,
    cosBC=?0.073568915,
    cosAC=?0.163584241,
    cosAB=?0.046461386,
    nat=53,
    ntyp=6,
    tot_charge=0.0,
    ecutwfc=45.0,
    ecutrho=450.0,
    nosym=.false.,
    nosym_evc=.false.,
    london=.true.,
    london_s6=0.75,
    london_rcut=200,
    occupations='smearing',
    smearing='marzari-vanderbilt'
    degauss=0.04
  /
  &electrons
    electron_maxstep=80,
    conv_thr=1.0d-6,
    mixing_mode='plain',
    mixing_beta=0.7,
    mixing_ndim=8,
    mixing_fixed_ns=0,
    diagonalization='david',
  /
  &ions
    ion_dynamics='bfgs',
    ion_positions='default',
    phase_space='full',
    pot_extrapolation='atomic',
    wfc_extrapolation='none',
    remove_rigid_rot=.false.,
    upscale=100.d0,
    bfgs_ndim=1,
    trust_radius_max=0.8D0,
    trust_radius_min=1.D-3,
    trust_radius_ini=0.5D0,
    w_1=0.01D0
    w_2=0.5D0
  /
  ATOMIC_SPECIES
    H  1.007   H.pw91-rrkjus.UPF
    C  12.011  C.pw91-n-rrkjus.UPF
    N  14.007  N.pw91-n-rrkjus.UPF
    O  15.999  O.pw91-n-rrkjus.UPF
    S  32.066  S.pw91-n-rrkjus.UPF
    Zn 65.409  Zn.pw91-dn-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Zn         0.578420  0.797930  0.245020
S          0.892900  0.754800  0.321720
S          0.532400  0.630140  0.359300
C          0.775600  0.651200  0.377600
C          0.893100  0.574400  0.441400
C          0.802500  0.499300  0.494300
C          1.092900  0.573600  0.448400
H          0.658484  0.497791  0.491135
H          1.162620  0.626518  0.411599
S          0.232700  0.793820  0.174940
S          0.513200  0.591440  0.145020
C          0.286200  0.648800  0.123000
C          0.138700  0.573400  0.060200
C          0.053700  0.395600 -0.051300
C          0.191700  0.466400  0.008600
H          0.093523  0.320982 -0.088598
H          0.329520  0.440313  0.014493
O          0.543300  0.972400  0.325600
C          0.401000  0.972900  0.360600
C          0.495200  1.200600  0.427500
C          0.202400  1.072700  0.453100
N          0.365000  1.076500  0.411100
H          0.312744  0.887449  0.347623
H          0.632077  1.173674  0.441456
H          0.461004  1.259340  0.474237
H          0.481812  1.253835  0.378051
H          0.200577  1.162451  0.486274
H          0.079775  1.057289  0.412588
H          0.213205  0.995558  0.489830
O          0.687700  0.922400  0.166600
C          0.597200  1.022500  0.140400
C          0.540300  1.212500  0.055600
C          0.818000  1.065600  0.046900
N          0.647900  1.095500  0.082600
H          0.481877  1.044650  0.166216
H          0.630783  1.296591  0.061083
H          0.437698  1.228952  0.089877
H          0.478294  1.192415 -0.002688
H          0.918244  1.143828  0.062698
H          0.781594  1.053830 -0.013740
H          0.871518  0.978618  0.067224
O          1.235300  0.156000  0.202600
C          1.085900  0.157600  0.233400
C          1.063400  0.403000  0.231000
C          0.820300  0.263900  0.285800
N          0.993400  0.269100  0.249500
H          1.037676  0.064331  0.245752
H          0.950768  0.458791  0.212031
H          1.143621  0.451642  0.281051
H          1.144441  0.391320  0.187189
H          0.711560  0.301097  0.248624
H          0.785186  0.165940  0.294816
H          0.844111  0.320974  0.339219
K_POINTS {automatic}
4 3 7 0 0 0


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