[Pw_forum] xcrysden error:***.rx.in is not pwscf input file

[lan haiping]

 this part is so strange to me !!
CELL_PARAMETERS
33.0694,19.0926 0
 0.0 38.1852 0.0
 0.0  0.0 5.4820

On Nov 27, 2007 9:19 PM, xu yuehua <njuxuyuehua at gmail.com> wrote:

> ok .i will put my ***.rx.in here :i put it into XCRYSDEN.BUT
> THE ERROR SAYS::**,rx.in is not pwscf input file !
> &CONTROL
>   calculation  = "relax",
>   prefix       = "h2o",
>   pseudo_dir   = "/home/xyh/intel_espresso-3.2/pseudo",
>   outdir       = "/home/xyh/intel_espresso-3.2/tmp",
> /
> &SYSTEM
>   ibrav     = 0,
>   nat       = 15,
>   ntyp      = 2,
>   ecutwfc   = 29.98744D0,
>   ecutrho   =200
>   occupations = "smearing",
>   smearing    = "gauss",
>   degauss     = 0.003D0,
> /
> &ELECTRONS
>   conv_thr    = 1.D-9,
>   mixing_beta = 0.2D0,
> /
> &IONS
>   pot_extrapolation = "second_order",
>   wfc_extrapolation = "second_order",
> /
> CELL_PARAMETERS
> 33.0694,19.0926 0
>  0.0 38.1852 0.0
>  0.0  0.0 5.4820
> ATOMIC_SPECIES
> H  1.0  H.pbe-van_bm.UPF
> O 15.999 O.pbe-van_bm.UPF
> ATOMIC_POSITIONS { crystal }
>  H    0.1102739014   -0.0774290299    0.6115517241
>  H    0.1389927901   -0.0435013455    1.0285862069
>  H   -0.1054664601    0.0215451112    0.6018620690
>  H   -0.1078330245   -0.0413062600    0.2584827586
>  H   -0.1324189999    0.1241055395    1.0127586207
>  H   - 0.0719001157    0.1095391668    0.5982068966
>  H    0.0005944993   -0.0947576457    0.7058965517
>  H    0.0681044664   -0.1481264906    1.0700000000
>  H    0.0163544467    0.1248178261    0.2592758621
>  H    0.0639829858     0.0507411804    0.5938965517
>  O    0.1321617646   -0.0439521694    0.6873103448
>  O   -0.0925246679   -0.0329455868    0.5714137931
>  O   -0.1200031109    0.1096352188    0.6811034483
>  O    0.0571462440   -0.1256424289     0.7530000000
>  O    0.0142279685    0.0991335405    0.5491724138
> K_POINTS {automatic}
> 1 1 6 0 0 0
>
>
>
> 2007/11/27, Tone Kokalj <tone.kokalj at ijs.si>:
>
> >
> > On Tue, 2007-11-27 at 17:00 +0800, xu yuehua wrote:
> > > hi everyone:
> > > I have complete the relaxed work ,and want to see the details ,but
> > > when i put my input file **.rx.in into crysden  ,and the error message
> > > says:**,rx.in is not pwscf infut file !
> >
> > How can anybody say?
> > It is impossible to say anything without the input file that produces
> > the error !
> >
> > Regards, Tone
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Xu Yuehua
> physics Department of Nanjing university
> China
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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