[Pw_forum] paw

[Paolo Giannozzi]

Your input works for me

Paolo

On Wed, May 25, 2016 at 8:58 PM, Aa Bb <dihi6213 at gmail.com> wrote:

> Dear all,
>
> running pw.x with PAW PPs return this error. Can anyone explain why?
>
> # WARNING: there are pending errors
> # PENDING ERROR (ierr=1)
> # ERROR IN: iotk_open_write (iotk_files.f90:341)
> # CVS Revision: 1.20
> # Error opening file
> unit=90000
> file=/home/mahdi/espresso/pseudo/.x
> binary=F
> new=F
> iostat=2
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=3)
> # ERROR IN: iotk_getline (iotk_scan.f90:947)
> # CVS Revision: 1.23
> #
> iostat=-1
> # ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
> # CVS Revision: 1.23
> # ERROR IN: iotk_scan (iotk_scan.f90:821)
> # CVS Revision: 1.23
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> below is my scf.in
>  &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                 etot_conv_thr = 1.0E-6  ,
>                forc_conv_thr = 1.0D-6 ,
>                outdir=
> '/home/mahdi/Desktop/project/1-supercell/pbepaw/out',
>                pseudo_dir =
> '/home/mahdi/Desktop/project/1-supercell/pbepaw/ps',
>                 tprnfor   = .true.
>                 tstress = .true.
> /
>  &SYSTEM
>                        ibrav = 4,
>                        celldm(1) = 9.459 ,
>                       celldm(3) = 2.99 ,
>                         nbnd = 20,
>                        nat = 7,
>                        ntyp = 2,
>                     ecutwfc = 40 ,
>                     ecutrho = 400 ,
>                  occupations = 'smearing' ,
>                  degauss = 0.01 ,
>                  smearing= 'gaussian',
> /
>  &ELECTRONS
>                   conv_thr = 1.D-6 ,
> /
> ATOMIC_SPECIES
> C    12.0107    C.pbe-n-kjpaw_psl.0.1.UPF,
> N    14.00674   N.pbe-n-kjpaw_psl.0.1.UPF,
> ATOMIC_POSITIONS (angstrom)
> C       2.5028   0.0     7.5
> N       1.2514   0.7225  7.5
> N       3.7542   0.7225  7.5
> C       1.2514   2.1675  7.5
> N       0.0      2.89    7.5
> N       2.5028   2.89    7.5
> C       3.7542   2.1675  7.5
> K_POINTS {automatic}
> 6 6 1   0  0  0
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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