Re: [QE-users] error in pwi2xsf.x
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 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 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 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 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 0x2d2405fe in next_record_r
>>> at
>>> ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503
>>> #1 0x2d242cae 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 ===
>>>
>>>
>>>
>>> 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/'
>>> /
>>>
>>>
>>> ibrav = 0
>>> celldm(1) = 6.02883
>>> nat = 3
>>> ntyp = 2
>>> ecutwfc = 50,
>>> ecutrho = 500,
>>> vdw_corr = 'grimme-d2'
>>> assume_isolated = '2D'
>>> /
>>>
>>>
>>> mixing_beta = 0.5,
>>> conv_thr = 1.0d-6,
>>> /
>>>
>>> ion_dynamics = 'bfgs'
>>> /
>>>
>>>
>>> cell_dynamics = 'bfgs'
>>> cell_dofree = '2Dxy'
>>> /
>>> CELL_PARAMETERS {alat}
>>>0.980073848 -0.0 0.0
>>> -0.490036924 0.848768850 0.0
>>>0.0 0.0 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)
>>> Mo0.670.330.375000
>>> S 0.330.670.4273124395
>>> S 0.330.670.3226875605
>>>
>>> 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@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@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@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@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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] error in pwi2xsf.x
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 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 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 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 0x2d2405fe in next_record_r
>> at
>> ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503
>> #1 0x2d242cae 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 ===
>>
>>
>>
>> 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/'
>> /
>>
>>
>> ibrav = 0
>> celldm(1) = 6.02883
>> nat = 3
>> ntyp = 2
>> ecutwfc = 50,
>> ecutrho = 500,
>> vdw_corr = 'grimme-d2'
>> assume_isolated = '2D'
>> /
>>
>>
>> mixing_beta = 0.5,
>> conv_thr = 1.0d-6,
>> /
>>
>> ion_dynamics = 'bfgs'
>> /
>>
>>
>> cell_dynamics = 'bfgs'
>> cell_dofree = '2Dxy'
>> /
>> CELL_PARAMETERS {alat}
>>0.980073848 -0.0 0.0
>> -0.490036924 0.848768850 0.0
>>0.0 0.0 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)
>> Mo0.670.330.375000
>> S 0.330.670.4273124395
>> S 0.330.670.3226875605
>>
>> 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@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@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@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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] error in pwi2xsf.x
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 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 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 0x2d2405fe in next_record_r
> at
> ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503
> #1 0x2d242cae 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 ===
>
>
>
> 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/'
> /
>
>
> ibrav = 0
> celldm(1) = 6.02883
> nat = 3
> ntyp = 2
> ecutwfc = 50,
> ecutrho = 500,
> vdw_corr = 'grimme-d2'
> assume_isolated = '2D'
> /
>
>
> mixing_beta = 0.5,
> conv_thr = 1.0d-6,
> /
>
> ion_dynamics = 'bfgs'
> /
>
>
> cell_dynamics = 'bfgs'
> cell_dofree = '2Dxy'
> /
> CELL_PARAMETERS {alat}
>0.980073848 -0.0 0.0
> -0.490036924 0.848768850 0.0
>0.0 0.0 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)
> Mo0.670.330.375000
> S 0.330.670.4273124395
> S 0.330.670.3226875605
>
> 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@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@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
scf.in
Description: Binary data
___
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users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] error in pwi2xsf.x
probably you should add an additional empty line at the end of scf.in …
>
> On 18 Sep 2021, at 5:50 AM, venky ch 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 0x2d2405fe in next_record_r
> at
> ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503
> #1 0x2d242cae 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 ===
>
>
>
> 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/'
> /
>
>
> ibrav = 0
> celldm(1) = 6.02883
> nat = 3
> ntyp = 2
> ecutwfc = 50,
> ecutrho = 500,
> vdw_corr = 'grimme-d2'
> assume_isolated = '2D'
> /
>
>
> mixing_beta = 0.5,
> conv_thr = 1.0d-6,
> /
>
> ion_dynamics = 'bfgs'
> /
>
>
> cell_dynamics = 'bfgs'
> cell_dofree = '2Dxy'
> /
> CELL_PARAMETERS {alat}
>0.980073848 -0.0 0.0
> -0.490036924 0.848768850 0.0
>0.0 0.0 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)
> Mo0.670.330.375000
> S 0.330.670.4273124395
> S 0.330.670.3226875605
>
> 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@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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] error in pwi2xsf.x
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 0x2d2405fe in next_record_r
at
../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503
#1 0x2d242cae 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 ===
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/'
/
ibrav = 0
celldm(1) = 6.02883
nat = 3
ntyp = 2
ecutwfc = 50,
ecutrho = 500,
vdw_corr = 'grimme-d2'
assume_isolated = '2D'
/
mixing_beta = 0.5,
conv_thr = 1.0d-6,
/
ion_dynamics = 'bfgs'
/
cell_dynamics = 'bfgs'
cell_dofree = '2Dxy'
/
CELL_PARAMETERS {alat}
0.980073848 -0.0 0.0
-0.490036924 0.848768850 0.0
0.0 0.0 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)
Mo0.670.330.375000
S 0.330.670.4273124395
S 0.330.670.3226875605
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
