[QE-users] Structure with symmetry
Offermans Willem
willem.offermans at vito.be
Fri Mar 19 15:15:40 CET 2021
Hi Lorenzo and Quantum Espresso friends,
I had verbosity=‘high’ in my input file, but I could not find anything about point group.
Even now, the message about finding symmetry, as shown below, __disappeared__:
<snip>
...
Found symmetry operation: I + ( -0.5000 0.0000 -0.0000)
This is a supercell, fractional translations are disabled
Message from routine find_sym:
Not a group! Trying with lower acceptance parameter...
Message from routine find_sym:
Symmetry operations form a group
…
</snip>
The header of the output looks like:
<snip>
Program PWSCF v.6.3 starts on 19Mar2021 at 14:25: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 56 processor cores
Number of MPI processes: 28
Threads/MPI process: 2
MPI processes distributed on 1 nodes
K-points division: npool = 28
Reading input from pt.pwi
Warning: card &CELL ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Pt.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 12949 3239 887 4157221 519535 74035
bravais-lattice index = 0
lattice parameter (alat) = 10.6279 a.u.
unit-cell volume = 8276.1733 (a.u.)^3
number of atoms/cell = 38
number of atomic types = 1
number of electrons = 379.00
…
</snip>
It is not important to me, since there is information about the symmetry elements a bit
further down in the output:
<snip>
….
2 Sym. Ops., with inversion, found ( 1 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inversion
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
...
</snip>
It seems to me that the different outputs are triggered one way or the other.
Though I don’t know how to control this yet.
Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,
Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073
Willem.Offermans at Vito.be
> On 19 Mar 2021, at 12:08, Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
>
>
> The last line says: "Symmetry operations form a group”.
> Great, which group is it?
>
> It should be written on output if you use verbosity="high"
>
> --
> Lorenzo Paulatto - Paris
> On Mar 19 2021, at 11:48 am, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> On Fri, Mar 19, 2021 at 11:05 AM Offermans Willem <willem.offermans at vito.be <https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F1B9D9B5B-61DC-4C77-A889-E2911CD461A6%40getmailspring.com%2F0%3Fredirect%3Dmailto%253Awillem.offermans%2540vito.be%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7C%7C2a4b9ca7ce3043022ab908d8eac769aa%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637517489499153273%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=uNkzmV43MEsGSOSYdcnclpYh5MO0swfIEPX9N5Bcrbk%3D&reserved=0>> wrote:
>
> The last line says: "Symmetry operations form a group”.
> Great, which group is it?
>
> routine find_symmetry finds only symmetry operations and checkst that they form a group. Which one, it is found later in a different routine. What you prpose (printing the group name where the above message is issued) would require some extensive changes.
>
> Paolo
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
> With kind regards,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be <mailto:Willem.Offermans at Vito.be>
>
> On 18 Mar 2021, at 17:39, Lorenzo Paulatto <paulatz at gmail.com <mailto:paulatz at gmail.com>> wrote:
>
> Oddly enoughm the scan_ibrav.x little program does not work in your case (I'm fixing it), but cell2ibrav does:
> $ PW/tools/cell2ibrav.x
> Enter the lattice vectors (one per line)
> 1.000000 0.000000 0.000000
> 0.000000 1.500000 0.000000
> 0.000000 0.000000 4.596194
> Enter alat (or 'x' to skip if axis are in bohr)
> 10.627880
> ibrav = 8
> celldm(1) = 10.62788000
> celldm(2) = 1.50000000
> celldm(3) = 4.59619400
> New lattice vectors in bohr:
> 10.62788000 0.00000000 0.00000000
> 0.00000000 15.94182000 0.00000000
> 0.00000000 0.00000000 48.84779829
> New lattice vectors in old alat:
> 1.00000000 0.00000000 0.00000000
> 0.00000000 1.50000000 0.00000000
> 0.00000000 0.00000000 4.59619400
> New lattice vectors in new alat:
> 1.00000000 0.00000000 0.00000000
> 0.00000000 1.50000000 0.00000000
> 0.00000000 0.00000000 4.59619400
> Discrepancy old/new in bohr = 0.000000
>
> --
> Lorenzo Paulatto - Paris
> On Mar 18 2021, at 10:03 am, Offermans Willem <willem.offermans at vito.be <mailto:willem.offermans at vito.be>> wrote:
>
> Dear Quantum Espresso friends,
>
> In most of my calculations, I’m dealing with metallic slabs, representing
> surfaces, derived from fcc metals, such as (221) or (533).
>
> In these calculations, I’m dealing with structures with symmetry.
> The single symmetry element is an inversion center. S_2 is the Schönfließ symbol,
> if I recall correctly.
>
> In the output file of pw.x, I encounter the following note:
>
> <snip>
> ...
> Message from routine setup:
> using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
> …
> </snip>
>
> The unitcell is defined as:
>
> <snip>
> ...
> celldm(1)= 10.627880 celldm(2)= 0.000000 celldm(3)= 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( 0.000000 1.500000 0.000000 )
> a(3) = ( 0.000000 0.000000 4.596194 )
> …
> </snip>
>
> I would like to follow the advice to use the correct ibrav, but I need some help
> to determine the correct ibrav.
>
> Can someone help me to determine the correct Ibrav?
>
>
>
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
> With kind regards,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be <https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flink.getmailspring.com%2Flink%2F2AD46120-DDAD-4F73-91B7-A26C8881CEA0%40getmailspring.com%2F0%3Fredirect%3Dmailto%253AWillem.Offermans%2540Vito.be%26recipient%3DdXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%253D&data=04%7C01%7C%7C2a4b9ca7ce3043022ab908d8eac769aa%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C1%7C637517489499153273%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=OJP8ABbQo81glGAgG0QzZYJaEiNG2ec5OdGKC0wS14s%3D&reserved=0>
>
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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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