Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Fariba Islam 
Thank you Paolo.

On Tue, Apr 21, 2020 at 10:12 PM Paolo Giannozzi 
wrote:

> I have already done that and cannot reproduce your problem, neither in
> serial nor in parallel execution (at least with no linear-algebra
> parallelization, option "-nd 1"). If you are using an unmodified version of
> QE, and if you are not running in some extravagant way, there is something
> wrong with your compiler, libraries, run-time environment, don't know what,
> but there is no division by zero in QE.
>
> Paolo
>
>
> On Tue, Apr 21, 2020 at 4:53 PM Fariba Islam  wrote:
>
>> Dear Paolo,
>> Here I am attaching my files that gave me the errors. Would you kindly
>> see what the problem is?
>>
>>
>> On Tue, Apr 21, 2020 at 8:28 PM Paolo Giannozzi 
>> wrote:
>>
>>> I cannot reproduce your problem. I get some IEEE_UNDERFLOW_FLAG but
>>> that's all.
>>>
>>> Paolo
>>>
>>> On Tue, Apr 21, 2020 at 2:13 PM Fariba Islam  wrote:
>>>
 I am using qe-6.5 and downloaded  sg15_oncv_upf_2020-02-06.tar.gz
 
   from
 http://www.quantum-simulation.org/potentials/sg15_oncv/ and used
 silicon's PP. I tried all the PPs available in the folder.

 Regards



 On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi 
 wrote:

> Which pseudopotential and QE version are you ising?
>
> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam  wrote:
>
>> For  the following scf file if I use NC pseudopotential I get-
>> Note: The following floating-point exceptions are signalling:
>> IEEE_DIVIDE_BY_ZERO
>> However, when I use USPP I don't get the error. Why is this happening?
>> code-
>> 
>> calculation = 'scf'
>> restart_mode='from_scratch'
>> prefix = 'si_b'
>> outdir='./tmp/'
>> pseudo_dir='../pseudo/'
>> /
>> 
>> ibrav=2, celldm(1) =10.410909236,
>> nat=2, ntyp=1,
>> ecutwfc=40
>> ecutrho=160
>> nbnd=8
>> noinv=.true.
>> nosym=.true.
>> ! occupations='smearing', smearing='gaussian',degauss=0.005
>> /
>> 
>> conv_thr=1e-8
>> /
>> ATOMIC_SPECIES
>>  Si  28.0855  Si.upf
>>
>> ATOMIC_POSITIONS (alat)
>>  Si 0.00 0.00 0.00
>>  Si 0.25 0.25 0.25
>> K_POINTS {automatic}
>> 12 12 12 0 0 0
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (
>> www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> ___
> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> 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/quantum-espresso)
 users mailing list users@lists.quantum-espresso.org
 https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>>>
>>> --
>>> 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
>>>
>>> ___
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> 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/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Paolo Giannozzi 
I have already done that and cannot reproduce your problem, neither in
serial nor in parallel execution (at least with no linear-algebra
parallelization, option "-nd 1"). If you are using an unmodified version of
QE, and if you are not running in some extravagant way, there is something
wrong with your compiler, libraries, run-time environment, don't know what,
but there is no division by zero in QE.

Paolo


On Tue, Apr 21, 2020 at 4:53 PM Fariba Islam  wrote:

> Dear Paolo,
> Here I am attaching my files that gave me the errors. Would you kindly see
> what the problem is?
>
>
> On Tue, Apr 21, 2020 at 8:28 PM Paolo Giannozzi 
> wrote:
>
>> I cannot reproduce your problem. I get some IEEE_UNDERFLOW_FLAG but
>> that's all.
>>
>> Paolo
>>
>> On Tue, Apr 21, 2020 at 2:13 PM Fariba Islam  wrote:
>>
>>> I am using qe-6.5 and downloaded  sg15_oncv_upf_2020-02-06.tar.gz
>>> 
>>>   from
>>> http://www.quantum-simulation.org/potentials/sg15_oncv/ and used
>>> silicon's PP. I tried all the PPs available in the folder.
>>>
>>> Regards
>>>
>>>
>>>
>>> On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi 
>>> wrote:
>>>
 Which pseudopotential and QE version are you ising?

 On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam  wrote:

> For  the following scf file if I use NC pseudopotential I get-
> Note: The following floating-point exceptions are signalling:
> IEEE_DIVIDE_BY_ZERO
> However, when I use USPP I don't get the error. Why is this happening?
> code-
> 
> calculation = 'scf'
> restart_mode='from_scratch'
> prefix = 'si_b'
> outdir='./tmp/'
> pseudo_dir='../pseudo/'
> /
> 
> ibrav=2, celldm(1) =10.410909236,
> nat=2, ntyp=1,
> ecutwfc=40
> ecutrho=160
> nbnd=8
> noinv=.true.
> nosym=.true.
> ! occupations='smearing', smearing='gaussian',degauss=0.005
> /
> 
> conv_thr=1e-8
> /
> ATOMIC_SPECIES
>  Si  28.0855  Si.upf
>
> ATOMIC_POSITIONS (alat)
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS {automatic}
> 12 12 12 0 0 0
>
> ___
> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



 --
 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

 ___
 Quantum ESPRESSO is supported by MaX (
 www.max-centre.eu/quantum-espresso)
 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/quantum-espresso
>>> )
>>> users mailing list users@lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> 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
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> 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/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Fariba Islam 
Dear Paolo,
Here I am attaching my files that gave me the errors. Would you kindly see
what the problem is?


On Tue, Apr 21, 2020 at 8:28 PM Paolo Giannozzi 
wrote:

> I cannot reproduce your problem. I get some IEEE_UNDERFLOW_FLAG but that's
> all.
>
> Paolo
>
> On Tue, Apr 21, 2020 at 2:13 PM Fariba Islam  wrote:
>
>> I am using qe-6.5 and downloaded  sg15_oncv_upf_2020-02-06.tar.gz
>> 
>>   from
>> http://www.quantum-simulation.org/potentials/sg15_oncv/ and used
>> silicon's PP. I tried all the PPs available in the folder.
>>
>> Regards
>>
>>
>>
>> On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi 
>> wrote:
>>
>>> Which pseudopotential and QE version are you ising?
>>>
>>> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam  wrote:
>>>
 For  the following scf file if I use NC pseudopotential I get-
 Note: The following floating-point exceptions are signalling:
 IEEE_DIVIDE_BY_ZERO
 However, when I use USPP I don't get the error. Why is this happening?
 code-
 
 calculation = 'scf'
 restart_mode='from_scratch'
 prefix = 'si_b'
 outdir='./tmp/'
 pseudo_dir='../pseudo/'
 /
 
 ibrav=2, celldm(1) =10.410909236,
 nat=2, ntyp=1,
 ecutwfc=40
 ecutrho=160
 nbnd=8
 noinv=.true.
 nosym=.true.
 ! occupations='smearing', smearing='gaussian',degauss=0.005
 /
 
 conv_thr=1e-8
 /
 ATOMIC_SPECIES
  Si  28.0855  Si.upf

 ATOMIC_POSITIONS (alat)
  Si 0.00 0.00 0.00
  Si 0.25 0.25 0.25
 K_POINTS {automatic}
 12 12 12 0 0 0

 ___
 Quantum ESPRESSO is supported by MaX (
 www.max-centre.eu/quantum-espresso)
 users mailing list users@lists.quantum-espresso.org
 https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>>>
>>> --
>>> 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
>>>
>>> ___
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> 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/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


si.eps_scf.in
Description: Binary data
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Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Paolo Giannozzi 
I cannot reproduce your problem. I get some IEEE_UNDERFLOW_FLAG but that's
all.

Paolo

On Tue, Apr 21, 2020 at 2:13 PM Fariba Islam  wrote:

> I am using qe-6.5 and downloaded  sg15_oncv_upf_2020-02-06.tar.gz
> 
>   from
> http://www.quantum-simulation.org/potentials/sg15_oncv/ and used
> silicon's PP. I tried all the PPs available in the folder.
>
> Regards
>
>
>
> On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi 
> wrote:
>
>> Which pseudopotential and QE version are you ising?
>>
>> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam  wrote:
>>
>>> For  the following scf file if I use NC pseudopotential I get-
>>> Note: The following floating-point exceptions are signalling:
>>> IEEE_DIVIDE_BY_ZERO
>>> However, when I use USPP I don't get the error. Why is this happening?
>>> code-
>>> 
>>> calculation = 'scf'
>>> restart_mode='from_scratch'
>>> prefix = 'si_b'
>>> outdir='./tmp/'
>>> pseudo_dir='../pseudo/'
>>> /
>>> 
>>> ibrav=2, celldm(1) =10.410909236,
>>> nat=2, ntyp=1,
>>> ecutwfc=40
>>> ecutrho=160
>>> nbnd=8
>>> noinv=.true.
>>> nosym=.true.
>>> ! occupations='smearing', smearing='gaussian',degauss=0.005
>>> /
>>> 
>>> conv_thr=1e-8
>>> /
>>> ATOMIC_SPECIES
>>>  Si  28.0855  Si.upf
>>>
>>> ATOMIC_POSITIONS (alat)
>>>  Si 0.00 0.00 0.00
>>>  Si 0.25 0.25 0.25
>>> K_POINTS {automatic}
>>> 12 12 12 0 0 0
>>>
>>> ___
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users@lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> 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
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> 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/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Fariba Islam 
I am using qe-6.5 and downloaded  sg15_oncv_upf_2020-02-06.tar.gz

 from
http://www.quantum-simulation.org/potentials/sg15_oncv/ and used silicon's
PP. I tried all the PPs available in the folder.

Regards



On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi 
wrote:

> Which pseudopotential and QE version are you ising?
>
> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam  wrote:
>
>> For  the following scf file if I use NC pseudopotential I get-
>> Note: The following floating-point exceptions are signalling:
>> IEEE_DIVIDE_BY_ZERO
>> However, when I use USPP I don't get the error. Why is this happening?
>> code-
>> 
>> calculation = 'scf'
>> restart_mode='from_scratch'
>> prefix = 'si_b'
>> outdir='./tmp/'
>> pseudo_dir='../pseudo/'
>> /
>> 
>> ibrav=2, celldm(1) =10.410909236,
>> nat=2, ntyp=1,
>> ecutwfc=40
>> ecutrho=160
>> nbnd=8
>> noinv=.true.
>> nosym=.true.
>> ! occupations='smearing', smearing='gaussian',degauss=0.005
>> /
>> 
>> conv_thr=1e-8
>> /
>> ATOMIC_SPECIES
>>  Si  28.0855  Si.upf
>>
>> ATOMIC_POSITIONS (alat)
>>  Si 0.00 0.00 0.00
>>  Si 0.25 0.25 0.25
>> K_POINTS {automatic}
>> 12 12 12 0 0 0
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
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Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Paolo Giannozzi 
... of course I meant "are you using"!

On Tue, Apr 21, 2020 at 1:53 PM Paolo Giannozzi 
wrote:

> Which pseudopotential and QE version are you ising?
>
> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam  wrote:
>
>> For  the following scf file if I use NC pseudopotential I get-
>> Note: The following floating-point exceptions are signalling:
>> IEEE_DIVIDE_BY_ZERO
>> However, when I use USPP I don't get the error. Why is this happening?
>> code-
>> 
>> calculation = 'scf'
>> restart_mode='from_scratch'
>> prefix = 'si_b'
>> outdir='./tmp/'
>> pseudo_dir='../pseudo/'
>> /
>> 
>> ibrav=2, celldm(1) =10.410909236,
>> nat=2, ntyp=1,
>> ecutwfc=40
>> ecutrho=160
>> nbnd=8
>> noinv=.true.
>> nosym=.true.
>> ! occupations='smearing', smearing='gaussian',degauss=0.005
>> /
>> 
>> conv_thr=1e-8
>> /
>> ATOMIC_SPECIES
>>  Si  28.0855  Si.upf
>>
>> ATOMIC_POSITIONS (alat)
>>  Si 0.00 0.00 0.00
>>  Si 0.25 0.25 0.25
>> K_POINTS {automatic}
>> 12 12 12 0 0 0
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
>

-- 
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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Paolo Giannozzi 
Which pseudopotential and QE version are you ising?

On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam  wrote:

> For  the following scf file if I use NC pseudopotential I get-
> Note: The following floating-point exceptions are signalling:
> IEEE_DIVIDE_BY_ZERO
> However, when I use USPP I don't get the error. Why is this happening?
> code-
> 
> calculation = 'scf'
> restart_mode='from_scratch'
> prefix = 'si_b'
> outdir='./tmp/'
> pseudo_dir='../pseudo/'
> /
> 
> ibrav=2, celldm(1) =10.410909236,
> nat=2, ntyp=1,
> ecutwfc=40
> ecutrho=160
> nbnd=8
> noinv=.true.
> nosym=.true.
> ! occupations='smearing', smearing='gaussian',degauss=0.005
> /
> 
> conv_thr=1e-8
> /
> ATOMIC_SPECIES
>  Si  28.0855  Si.upf
>
> ATOMIC_POSITIONS (alat)
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS {automatic}
> 12 12 12 0 0 0
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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[QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

2020-04-21 Thread Fariba Islam 
For  the following scf file if I use NC pseudopotential I get-
Note: The following floating-point exceptions are signalling:
IEEE_DIVIDE_BY_ZERO
However, when I use USPP I don't get the error. Why is this happening?
code-

calculation = 'scf'
restart_mode='from_scratch'
prefix = 'si_b'
outdir='./tmp/'
pseudo_dir='../pseudo/'
/

ibrav=2, celldm(1) =10.410909236,
nat=2, ntyp=1,
ecutwfc=40
ecutrho=160
nbnd=8
noinv=.true.
nosym=.true.
! occupations='smearing', smearing='gaussian',degauss=0.005
/

conv_thr=1e-8
/
ATOMIC_SPECIES
 Si  28.0855  Si.upf

ATOMIC_POSITIONS (alat)
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS {automatic}
12 12 12 0 0 0
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