[QE-users] Regarding error in epsilon.x file

[Andrea Ferretti]

Dear Priyanka,

in order to have a complete uniform sampling of the BZ (which does not 
require symmetry, not implemented in epsilon.x), you need to specify, 
e.g.,

nosym=.true.
noinv=.ture.

in the system namelist of the last pw calculation that you run before 
epsilon.x

hope it helps
Andrea

--
Andrea Ferretti, PhD
CNR Senior Researcher
Istituto Nanoscienze, S3 Center
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it


(BHU) via users wrote:

> Dear Quantum Espresso usersI have run epsilon.x after scf and non-scf calculations, I got error: "non-uniform kpoint grid".
> My input files are:
> CONTROL
>   calculation = 'scf'
>   etot_conv_thr =   4.0000000000d-04
>   forc_conv_thr =   1.0000000000d-04
>   outdir = './out/'
>   prefix = 'aiida'
>   pseudo_dir = './pseudo/'
>   tprnfor = .true.
>   tstress = .true.
>   verbosity = 'high'
> /
> &SYSTEM
>   degauss =   1.4699723600d-02
>   ecutrho =   4.8000000000d+02
>   ecutwfc =   6.0000000000d+01
>   ibrav = 0
>   nat = 40
>   nosym = .false.
>   nspin = 2
>   ntyp = 3
>   occupations = 'smearing'
>   smearing = 'cold'
>   starting_magnetization(1) =   1.0000000000d-01
>   starting_magnetization(2) =   1.0000000000d-01
>   starting_magnetization(3) =   1.0000000000d-01
> /
> &ELECTRONS
>   conv_thr =   1.0000000000d-05
>   electron_maxstep = 300
>   mixing_beta =   4.0000000000d-01
> /
> ATOMIC_SPECIES
> Cs     132.9054519 Cs_ONCV_PBE-1.2.upf
> I      126.90447 I_ONCV_PBE-1.2.upf
> Sn     118.71 Sn_ONCV_PBE-1.2.upf
> ATOMIC_POSITIONS crystal
> Cs           0.0000000000       0.0000000000       0.0000000000
> Cs           0.4999992674       0.0000000000       0.4999992674
> Cs           0.0000000000       0.4999992674       0.4999992674
> Cs           0.4999992674       0.4999992674       0.0000000000
> Sn           0.4999992674       0.4999992674       0.4999992674
> Sn           0.0000000000       0.4999992674       0.0000000000
> Sn           0.4999992674       0.0000000000       0.0000000000
> Sn           0.0000000000       0.0000000000       0.4999992674
> I            0.9440985715       0.4638192992       0.2400396402
> I            0.0558998820       0.5361791543       0.7599588132
> I            0.5558991494       0.5361791543       0.7400388263
> I            0.4440993041       0.4638192992       0.2599596272
> I            0.0558998820       0.9638184852       0.2599596272
> I            0.9440985715       0.0361799683       0.7400388263
> I            0.4440993041       0.0361799683       0.7599588132
> I            0.5558991494       0.9638184852       0.2400396402
> I            0.2400396402       0.9440985715       0.4638192992
> I            0.7599588132       0.0558998820       0.5361791543
> I            0.7400388263       0.5558991494       0.5361791543
> I            0.2599596272       0.4440993041       0.4638192992
> I            0.2599596272       0.0558998820       0.9638184852
> I            0.7400388263       0.9440985715       0.0361799683
> I            0.7599588132       0.4440993041       0.0361799683
> I            0.2400396402       0.5558991494       0.9638184852
> I            0.4638192992       0.2400396402       0.9440985715
> I            0.5361791543       0.7599588132       0.0558998820
> I            0.5361791543       0.7400388263       0.5558991494
> I            0.4638192992       0.2599596272       0.4440993041
> I            0.9638184852       0.2599596272       0.0558998820
> I            0.0361799683       0.7400388263       0.9440985715
> I            0.0361799683       0.7599588132       0.4440993041
> I            0.9638184852       0.2400396402       0.5558991494
> I            0.2428896667       0.2428896667       0.2428896667
> I            0.7571088682       0.7571088682       0.7571088682
> I            0.2571096007       0.7571088682       0.7428888527
> I            0.7428888527       0.2428896667       0.2571096007
> I            0.7571088682       0.7428888527       0.2571096007
> I            0.2428896667       0.2571096007       0.7428888527
> I            0.7428888527       0.2571096007       0.7571088682
> I            0.2571096007       0.7428888527       0.2428896667
> K_POINTS automatic
> 2 2 1 0 0 0
> CELL_PARAMETERS angstrom
>      12.2855000000       0.0000000000       0.0000000000
>       0.0000000000      12.2855000000       0.0000000000
>       0.0000000000       0.0000000000      12.2855000000
> EOF
> &inputpp
>   outdir = './out/'
>   prefix = 'aiida'
>   calculation = "eps"
> /
> &energy_grid
>   smeartype = "gauss"
>   intersmear = 0.2
>   intrasmear = 0.0d0
>   wmin =  0.0
>   wmax = 30.0
>   nw = 500
>   shift = 0.0d0
> /
> EOF
> Kindly help in this matter
> Regards 
> 
>