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

[Duy Le]

It is usually easier for pwscfers to help you if you post error messages as
well.

BTW, what are the question marks (?) in cosAB... standing for?

-D

----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Thu, Jul 5, 2012 at 3:17 PM, Davide Tiana <d.tiana at bath.ac.uk> wrote:

> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120705/8464ab12/attachment.html>