[QE-users] error in pwi2xsf.x

[Abolore Musari]

Dear Venkatesh,
The best way is to view your structure with xcrysden using xcrysden - - pwi
input.scf.in
Then save the file in xsf format.

This should surely works.

A. A. Musari

On Sat, Sep 18, 2021, 7:46 AM venky ch <chvenkateshphy at gmail.com> wrote:

> Dear Dr. Lian,
>
> I have added an additional empty line at the end of the scf.in, but the
> same error remains. I have attached the scf.in file here. please check it
> at your place.
>
> thanks
>
> venkatesh
> IAP department
> IISc Bangalore
>
> On Sat, Sep 18, 2021 at 5:16 AM lianyl <lianyl at ihep.ac.cn> wrote:
>
>> 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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>> _______________________________________________
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>
> _______________________________________________
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> users mailing list users at lists.quantum-espresso.org
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