[QE-users] error in pwi2xsf.x

[venky ch]

Dear Abolore and Lian,

Thanks for your suggestions. I have installed the xcrysden in the windows
and worked out the structural conversion. Once again thanks for your help.

venkatesh
IAP department
IISc Bangalore


On Sat, Sep 18, 2021 at 9:03 PM Abolore Musari <abmus007 at gmail.com> wrote:

> 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
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210918/4ced2a3f/attachment.html>