Re: [Pw_forum] Wrong Symmetry

Hi Paolo, The primitive cell of In2O3 (bixibite) containing 40 atoms works well. But I want to consider 80 atom unit cell, for that do I have to assume space_group =221?. Here is my input for the 40 atom primitive cell, calculation = 'relax' , restart_mode =

Re: [Pw_forum] Wrong Symmetry

Hi Paolo, Thank you very much!. Now it is working without an error!. I got it. Regards, Manu University of Waterloo On Tue, May 31, 2016 at 4:12 PM, Paolo Giannozzi wrote: > >> O1 x y z > >> (in newer versions, O1 48f x y z) > > *** IN NEWER VERSIONS ***. Your

Re: [Pw_forum] Wrong Symmetry

>> O1 x y z >> (in newer versions, O1 48f x y z) *** IN NEWER VERSIONS ***. Your version is not new. -- 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

Re: [Pw_forum] Wrong Symmetry

Hi Paolo, Thank you very much. Here is my new input and it gives me following error, calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/user/espresso-5.3.0/ino/' , pseudo_dir =

Re: [Pw_forum] Wrong Symmetry

>A = 10.117, >space_group = 206 > ATOMIC_POSITIONS crystal_sg >In1 0.250 0.2500.250 >In2 0.467 0.0000.255 > O1 0.391 0.1540.382 bixbyite? In1 8b In2 24d x O1 x y z (in newer versions, O1 48f x y z)

Re: [Pw_forum] Wrong Symmetry

HI Paolo, Thanks. Here is my input after changing crystal_sg and space_group. calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/user/espresso-5.3.0/ino/' , pseudo_dir =

Re: [Pw_forum] Wrong Symmetry

A positive total energy is a clear signal of an incorrect structure. Positive values for Kohn-Sham eigenvalues mean nothing Paolo On Tue, May 31, 2016 at 8:00 PM, Manu Hegde wrote: > Hi Dae, > > Corrected, it works well. Now I have a problem with SCF calculations. Now I >

Re: [Pw_forum] Wrong Symmetry

Hi Dae, Corrected, it works well. Now I have a problem with SCF calculations. Now I have a problem with total energy and it is showing positive values!!. What is the reason for it? Regards, Manu On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun wrote: > Dear Manu Hedge, > >

Re: [Pw_forum] Wrong Symmetry

Dear Manu Hedge, I think that you are using Wyckoff positions. If you are using Wyckoff positions, I think you should use the space_group and change the crystal option in ATOMIC_POSITIONS to crystal_sg. Sincerely, Dae Kwang Jun On Tue, May 31, 2016 at 10:41 AM, Manu Hegde

[Pw_forum] Wrong Symmetry

Hello QE Users, I am trying to calculate band structure of bixbite indium oxide., but it is giving wrong symmetry operation, saying no symmetry found. Could anyone help me to overcome from this problem?. Here is my input data, calculation = 'scf' , restart_mode