[QE-users] error in pwi2xsf.x

[lianyl]

probably you should add an additional empty line at the end of scf.in …

> 
> On 18 Sep 2021, at 5:50 AM, venky ch <chvenkateshphy at gmail.com> wrote:
> 
> 
> Dear QE users,
> 
> I would like to convert the structure at pwscf.in to a cif file. In this process, while converting pwscf to xsf file, i have encountered an error message as given below,
> 
> > pwi2xsf.x -r scf.in
> 
> ========
> AAt line 111 of file pwi2xsf.f90 (unit = 5, file = 'stdin')
> Fortran runtime error: End of file
> 
> Error termination. Backtrace:
> #0  0x2aaaad2405fe in next_record_r
>         at ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503
> #1  0x2aaaad242cae in finalize_transfer
>         at ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:4038
> #2  0x402f90 in pwi2xsf
>         at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PW/tools/pwi2xsf.f90:111
> #3  0x401ebc in main
>         at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PW/tools/pwi2xsf.f90:374
> 
> ============
> 
> The input file is scf.in which is given below
> 
> ========= scf.in  =======
> 
> 
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch'
>     !restart_mode='restart'
>     prefix='MoS2_mono'
>     tprnfor = .true.
>     tstress = .true.
>     outdir = './out/'
>     max_seconds = 3400
>     pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'
>  /
> 
>  &system
>   ibrav = 0
>   celldm(1) = 6.02883
>   nat = 3
>   ntyp = 2
>     ecutwfc = 50,
>     ecutrho = 500,
>   vdw_corr = 'grimme-d2'
>     assume_isolated = '2D'
>  /
> 
>  &electrons
>     mixing_beta = 0.5,
>     conv_thr =  1.0d-6,
>  /
> &ions
>     ion_dynamics = 'bfgs'
> /
> 
> &cell
>     cell_dynamics = 'bfgs'
>     cell_dofree = '2Dxy'
> /
>  CELL_PARAMETERS {alat}
>    0.980073848  -0.000000000   0.000000000
>   -0.490036924   0.848768850   0.000000000
>    0.000000000   0.000000000   9.327594097
> 
>  ATOMIC_SPECIES
>   Mo   95.96000  Mo.pz-spn-rrkjus_psl.0.2.UPF
>   S   32.06750   S.pz-n-rrkjus_psl.0.1.UPF
> 
>  ATOMIC_POSITIONS (crystal)
> Mo            0.6666666667        0.3333333333        0.3750000000
> S             0.3333333333        0.6666666667        0.4273124395
> S             0.3333333333        0.6666666667        0.3226875605
> 
>  K_POINTS {automatic}
>    15 15 1 0 0 0
> ===============
> 
> Kindly help me out to solve the above error
> 
> thanks
> 
> venkatesh
> IAP department
> IISc Bangalore
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