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

[xu yuehua]

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
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>



-- 
Xu Yuehua
physics Department of Nanjing university
China
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