Re: [QE-users] Error in scf calculation of large number of atoms

2021-03-04 Thread Matic 

Dear Pooja,

Inspite of multiplying the lattice constant by 2, I get the same error.


You have to think about what ibrav=2 means and then which supercell you 
obtain by the procedure you described in xcrysden. A small hint try 
googling: primitive vs conventional fcc crystal unit cell, for 
convenience here is the description of the ibrav parameter in QE:


https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200

Best Regards,

Matic Poberznik

--
Matic Poberznik
CNR-IOM, Trieste, Italy

On Thu, 4 Mar 2021, 7:00 pm 박민규, > wrote:


Dear Pooja,

Try to check your structure again.
It does not look like a supercell,
because you did not change the lattice constant accordingly.

Best,
==
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyup...@ulsan.ac.kr 
+82-52-259-1473
==


On 4 Mar 2021, at 6:16 PM, Pooja Vyas mailto:poojavyas...@gmail.com>> wrote:

All details are in input files. How do I solve this problem?

On Thu, Mar 4, 2021 at 2:44 PM sally issa
mailto:sally.is...@outlook.com>> wrote:

I have the same calcul with 128 atoms, sometimes it appears
this error but I change the K mesh or the periodic condition
are not good one.
What you use for k point?


On 4 Mar 2021, at 09:57, Pooja Vyas mailto:poojavyas...@gmail.com>> wrote:


Dear users,
I have an input script (scf1.in  attached
below) of CaO with 2 atoms. It runs fine for scf calculation.
I want to compute the energy of CaO with 64 atoms. So I
opened scf1.in  file in XCrysden so it
displayed 27 atoms and then I followed the below steps:
1) Display->Unit of repetition -> translational asymmetric unit
2) Above step reduced 27 atoms to 4 Ca and 4 O atoms
totalling 8.
3) Then I followed Modify->number of units drawn and
selected 2,2,2 in it. So, it displayed 8 atoms*(2*2*2)= 64
atoms.

I took these atomic positions and made the file scf2.in
 attached below. But on running that script
for scf calculation, it shows me the following error:

 
%%
     task #         1
     from check_atoms : error #       1
     atoms #   1 and #   2 differ by lattice vector (-1, 1,
0) in crystal axis
 
%%

The error is due to overlapping of atoms. But can anyone let
me know how I can compute the energy of 64 atoms? How do I
figure out the equivalent atomic positions which causes this
error?


http://scf1.in/>>
http://scf2.in/>>
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Re: [QE-users] Error in scf calculation of large number of atoms

2021-03-04 Thread Pooja Vyas 
Inspite of multiplying the lattice constant by 2, I get the same error.

On Thu, 4 Mar 2021, 7:00 pm 박민규,  wrote:

> Dear Pooja,
>
> Try to check your structure again.
> It does not look like a supercell,
> because you did not change the lattice constant accordingly.
>
> Best,
> ==
> Minkyu Park
> Research Institute of Basic Sciences, University of Ulsan,
> 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
> minkyup...@ulsan.ac.kr
> +82-52-259-1473
> ==
>
> On 4 Mar 2021, at 6:16 PM, Pooja Vyas  wrote:
>
> All details are in input files. How do I solve this problem?
>
> On Thu, Mar 4, 2021 at 2:44 PM sally issa  wrote:
>
>> I have the same calcul with 128 atoms, sometimes it appears this error
>> but I change the K mesh or the periodic condition are not good one.
>> What you use for k point?
>>
>> On 4 Mar 2021, at 09:57, Pooja Vyas  wrote:
>>
>> 
>> Dear users,
>> I have an input script (scf1.in attached below) of CaO with 2 atoms. It
>> runs fine for scf calculation.
>> I want to compute the energy of CaO with 64 atoms. So I opened scf1.in
>> file in XCrysden so it displayed 27 atoms and then I followed the below
>> steps:
>> 1) Display->Unit of repetition -> translational asymmetric unit
>> 2) Above step reduced 27 atoms to 4 Ca and 4 O atoms totalling 8.
>> 3) Then I followed Modify->number of units drawn and selected 2,2,2 in
>> it. So, it displayed 8 atoms*(2*2*2)= 64 atoms.
>>
>> I took these atomic positions and made the file scf2.in attached below.
>> But on running that script for scf calculation, it shows me the following
>> error:
>>
>>
>>  
>> %%
>>  task # 1
>>  from check_atoms : error # 1
>>  atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal
>> axis
>>
>>  
>> %%
>>
>> The error is due to overlapping of atoms. But can anyone let me know how
>> I can compute the energy of 64 atoms? How do I figure out the equivalent
>> atomic positions which causes this error?
>>
>>
>> 
>> 
>> ___
>> 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
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Re: [QE-users] Error in scf calculation of large number of atoms

2021-03-04 Thread 박민규 
Dear Pooja,

Try to check your structure again.
It does not look like a supercell,
because you did not change the lattice constant accordingly.

Best,
==
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyup...@ulsan.ac.kr
+82-52-259-1473
==

On 4 Mar 2021, at 6:16 PM, Pooja Vyas 
mailto:poojavyas...@gmail.com>> wrote:

All details are in input files. How do I solve this problem?

On Thu, Mar 4, 2021 at 2:44 PM sally issa 
mailto:sally.is...@outlook.com>> wrote:
I have the same calcul with 128 atoms, sometimes it appears this error but I 
change the K mesh or the periodic condition are not good one.
What you use for k point?

On 4 Mar 2021, at 09:57, Pooja Vyas 
mailto:poojavyas...@gmail.com>> wrote:


Dear users,
I have an input script (scf1.in attached below) of CaO with 2 
atoms. It runs fine for scf calculation.
I want to compute the energy of CaO with 64 atoms. So I opened 
scf1.in file in XCrysden so it displayed 27 atoms and then I 
followed the below steps:
1) Display->Unit of repetition -> translational asymmetric unit
2) Above step reduced 27 atoms to 4 Ca and 4 O atoms totalling 8.
3) Then I followed Modify->number of units drawn and selected 2,2,2 in it. So, 
it displayed 8 atoms*(2*2*2)= 64 atoms.

I took these atomic positions and made the file scf2.in 
attached below. But on running that script for scf calculation, it shows me the 
following error:

 %%
 task # 1
 from check_atoms : error # 1
 atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal axis
 %%

The error is due to overlapping of atoms. But can anyone let me know how I can 
compute the energy of 64 atoms? How do I figure out the equivalent atomic 
positions which causes this error?


http://scf1.in/>>
http://scf2.in/>>
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(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
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(www.max-centre.eu)
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users@lists.quantum-espresso.org
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(www.max-centre.eu)
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users@lists.quantum-espresso.org
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Re: [QE-users] Error in scf calculation of large number of atoms

2021-03-04 Thread Pooja Vyas 
All details are in input files. How do I solve this problem?

On Thu, Mar 4, 2021 at 2:44 PM sally issa  wrote:

> I have the same calcul with 128 atoms, sometimes it appears this error but
> I change the K mesh or the periodic condition are not good one.
> What you use for k point?
>
> On 4 Mar 2021, at 09:57, Pooja Vyas  wrote:
>
> 
> Dear users,
> I have an input script (scf1.in attached below) of CaO with 2 atoms. It
> runs fine for scf calculation.
> I want to compute the energy of CaO with 64 atoms. So I opened scf1.in
> file in XCrysden so it displayed 27 atoms and then I followed the below
> steps:
> 1) Display->Unit of repetition -> translational asymmetric unit
> 2) Above step reduced 27 atoms to 4 Ca and 4 O atoms totalling 8.
> 3) Then I followed Modify->number of units drawn and selected 2,2,2 in it.
> So, it displayed 8 atoms*(2*2*2)= 64 atoms.
>
> I took these atomic positions and made the file scf2.in attached below.
> But on running that script for scf calculation, it shows me the following
> error:
>
>
>  
> %%
>  task # 1
>  from check_atoms : error # 1
>  atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal
> axis
>
>  
> %%
>
> The error is due to overlapping of atoms. But can anyone let me know how I
> can compute the energy of 64 atoms? How do I figure out the equivalent
> atomic positions which causes this error?
>
>
> 
> 
> ___
> 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
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Re: [QE-users] Error in scf calculation of large number of atoms

2021-03-04 Thread sally issa 
I have the same calcul with 128 atoms, sometimes it appears this error but I 
change the K mesh or the periodic condition are not good one.
What you use for k point?

On 4 Mar 2021, at 09:57, Pooja Vyas  wrote:


Dear users,
I have an input script (scf1.in attached below) of CaO with 2 
atoms. It runs fine for scf calculation.
I want to compute the energy of CaO with 64 atoms. So I opened 
scf1.in file in XCrysden so it displayed 27 atoms and then I 
followed the below steps:
1) Display->Unit of repetition -> translational asymmetric unit
2) Above step reduced 27 atoms to 4 Ca and 4 O atoms totalling 8.
3) Then I followed Modify->number of units drawn and selected 2,2,2 in it. So, 
it displayed 8 atoms*(2*2*2)= 64 atoms.

I took these atomic positions and made the file scf2.in 
attached below. But on running that script for scf calculation, it shows me the 
following error:

 %%
 task # 1
 from check_atoms : error # 1
 atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal axis
 %%

The error is due to overlapping of atoms. But can anyone let me know how I can 
compute the energy of 64 atoms? How do I figure out the equivalent atomic 
positions which causes this error?




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users mailing list users@lists.quantum-espresso.org
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[QE-users] Error in scf calculation of large number of atoms

2021-03-04 Thread Pooja Vyas 
Dear users,
I have an input script (scf1.in attached below) of CaO with 2 atoms. It
runs fine for scf calculation.
I want to compute the energy of CaO with 64 atoms. So I opened scf1.in file
in XCrysden so it displayed 27 atoms and then I followed the below steps:
1) Display->Unit of repetition -> translational asymmetric unit
2) Above step reduced 27 atoms to 4 Ca and 4 O atoms totalling 8.
3) Then I followed Modify->number of units drawn and selected 2,2,2 in it.
So, it displayed 8 atoms*(2*2*2)= 64 atoms.

I took these atomic positions and made the file scf2.in attached below. But
on running that script for scf calculation, it shows me the following error:

 %%
 task # 1
 from check_atoms : error # 1
 atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal
axis
 %%

The error is due to overlapping of atoms. But can anyone let me know how I
can compute the energy of 64 atoms? How do I figure out the equivalent
atomic positions which causes this error?


scf1.in
Description: Binary data


scf2.in
Description: Binary data
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