Re: [Pw_forum] No symmetry found in "nscf" calculation

[Paolo Giannozzi]

On Tue, Jul 18, 2017 at 12:22 AM, Guda Karthik 
wrote:

In my "nscf" run subsequent to the scf run the output file says "No
> symmetry found" though the previous scf run was able to identify 48
> symmetry operations
>

this is impossible: there are 8 symmetries in your structure


>   lberry = TRUE,
>

lberry sets no symmetry (the correct syntax is lberry = .TRUE. by the way)

-- 
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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[Pw_forum] No symmetry found in "nscf" calculation

[Guda Karthik]

Dear all,

In my "nscf" run subsequent to the scf run the output file says "No
symmetry found" though the previous scf run was able to identify 48
symmetry operations. Below is my "nscf" input file:

---



  calculation = 'nscf',

  outdir =
'/scratch/conte/k/kgudavis/from_python_code/quantum_espresso/tetragonal/scf/nscf/test/BaTiO3_tet_scf/',

  pseudo_dir = '/scratch/conte/a/azadoks/sq2qe/pseudo/pbe/',

  verbosity = 'high',

  lberry = TRUE,

  gdir = 3,

  nppstr = 22,

/



  ecutwfc = 70.0,

  ibrav = 0,

  nat = 5,

  ntyp = 3,

  occupations = 'fixed',

/



  conv_thr = 1e-08,

  electron_maxstep = 500,

/

ATOMIC_SPECIES

Ba  137.327  Ba.pbe-mt_fhi.UPF

Ti  47.867  Ti.pbe-mt_fhi.UPF

O  32.065  O.pbe-mt_fhi.UPF

ATOMIC_POSITIONS crystal

Ba  0.0  0.0  0.008398017

Ti  0.5  0.5  0.473140529

O  0.5  0.5  0.008244803

O  0.5  0.0  0.519108309

O  0.0  0.5  0.519108309

K_POINTS automatic

  24 24 22 0 0 0

CELL_PARAMETERS bohr

9.205278028  0.0  0.0

0.0  9.205278028  0.0

0.0  0.0  9.360049896




I doubled the kgrid from 12 12 11 to 24 24 22 in the nscf run. Even if I
keep my kgrid the same, it still doesn't find any symmetry. Is there
something wrong in my input file?

I was using gaussian smearing in scf calculation and switched to "fixed"
occupation in order to calculate polarization. Is this causing the problem?

regards,
Karthik Guda
Purdue University
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Re: [Pw_forum] No symmetry found

[Paolo Giannozzi]

On Fri, Oct 23, 2015 at 3:01 PM, efi dwi indari 
wrote:

>
> After a short discussion with my colleague, the choice of the k-point
> could lead to this error.
>

no: there is no relation between symmetry and k-points. Here some
explanations on ho symmetry works and why it doesn;t for you:

http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html#SECTION000600190

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] No symmetry found

[efi dwi indari]

Dear all,

Currently I am calculating the electronic structure of Hybrid Perovskite
solar cells. The actual structure is tetrahedral but according to a
reference it can be approximated with simple cubic structure. Thus, I set 5
high symmetry k-points (gamma, X, M, R, and again gamma) in the input file.
When I run the program, I got 'no symmetry found' notification in the
output file.

After a short discussion with my colleague, the choice of the k-point could
lead to this error. Then, I deleted the gamma k-points since there was an
error led by gamma k-points in the previous calculation. However, I still
got the same error message.

I have googled the problem and I found this
http://qe-forge.org/pipermail/pw_forum/2011-August/096070.html
and this
http://qe-forge.org/pipermail/pw_forum/2011-August/096074.html

Yet, I am sorry, I could not get the solution from the later link. .

Below attached my files (both input and output) to have an idea about my
system.

Thank you in advance. Any help would be really appreciated.

Efi Dwi Indari
Institut Teknologi Bandung


MAI_231015a.scf.out
Description: Binary data


MAI_231015a.scf.in
Description: Binary data
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