[Pw_forum] No symmetry! output file message

[nizar aouni]

Hi,
The output file contains the following:

bravais-lattice index = 4

lattice parameter (a_0) = 9.2838 a.u.

unit-cell volume = 762.2556 (a.u.)^3

number of atoms/cell = 6

number of atomic types = 2

kinetic-energy cutoff = 30.0000 Ry

charge density cutoff = 150.0000 Ry

convergence threshold = 1.0E-06

beta = 0.5000

number of iterations used = 8 plain mixing

Exchange-correlation = SLA PW PBE PBE (1434)

celldm(1)= 9.283800 celldm(2)= 1.000000 celldm(3)= 1.100000

celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000

crystal axes: (cart. coord. in units of a_0)

a(1) = ( 1.000000 0.000000 0.000000 )

a(2) = ( -0.500000 0.866025 0.000000 )

a(3) = ( 0.000000 0.000000 1.100000 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)

b(1) = ( 1.000000 0.577350 0.000000 )

b(2) = ( 0.000000 1.154701 0.000000 )

b(3) = ( 0.000000 0.000000 0.909091 )



PSEUDO 1 is Si zval = 4.0 lmax= 2 lloc= 0

(in numerical form: 883 grid points, xmin = 0.00, dx = 0.0000)

PSEUDO 2 is O (US) zval = 6.0 lmax= 2 lloc= 0

Version 0 0 0 of US pseudo code

Using log mesh of 1269 points

The pseudopotential has 4 beta functions with:

l(1) = 0

l(2) = 0

l(3) = 1

l(4) = 1

Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000

0.000 0.000

atomic species valence mass pseudopotential

Si 4.00 28.08600 Si( 1.00)

O 6.00 15.99940 O ( 1.00)

*No symmetry*!

Cartesian axes

site n. atom positions (a_0 units)

1 O tau( 1) = ( 0.4121100 0.2656300 0.1186500 )

2 O tau( 2) = ( 0.1464800 -0.2656300 -0.1186500 )

3 O tau( 3) = ( 0.7343800 0.1464800 -0.2146800 )

4 O tau( 4) = ( 0.5878900 -0.1464800 0.2146800 )

5 Si tau( 5) = ( 0.4687500 0.0000000 0.0000000 )

6 Si tau( 6) = ( 0.5312500 0.5312500 0.3333300 )
Is there any other explanation ?
I am getting this error frequently in my output files and when going to
submit the phonon calculations I got an error message " i/o  davcio", that's
why I want to make sure that this message doesn't have any effect on the
Ph.x calculations.
Thank you vey much  for your time,
Regards



------------------------------
>* When looking to the output file, there is a message " No symmetry!"
*>* and I am using trigonal symmetry.
*>* Could you please tell me where is the error if it exists.
*
it doesn't exist, and everything is explained in detail here:
http://www.quantum-espresso.org/wiki/index.php/Troubleshooting_%
28PWscf%29
sect.1.21 and 1.22
>* forc_conv_thr = 8.0D-2
*
too large

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy



-- 
---------------------------------------------
Aouni Nizar
PhD Student
Department of Mechanical Engineering,
University of Houston
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