[QE-users] strange error in ESM calculation

[Paolo Giannozzi]

On 12/3/24 11:44, Lucian D. Filip wrote:

>       task #        46
>       from esm_check : error #         1
>       incorrect k-point for ESM

> What does that mean? Is there a condition for the kpoints with ESM?

the condition is that k-points should have zero component along the c 
axis (z). Maybe you have k-points with non-zero kz because in the 'nscf' 
case the code thinks that a uniform grid is needed and generates other 
k-points? If so, try calculation='bands'

Paolo

  I
> couldn't find anything in the documentation.
> 
> 
> Regards,
> 
> 
> Lucian
> 
> 
> P.S.: Here is the input file:
> 
> &control
>   calculation         = 'nscf'
>   restart_mode        = 'from_scratch'
>   prefix              = 'pzt-up-optcorr-fr-kpdos'
>   disk_io             = 'low'
>   etot_conv_thr       = 1.e-3
>   forc_conv_thr       = 1.e-3
>   verbosity           = 'high'
>   pseudo_dir          = 'pp/'
>   outdir              = './out/'
> /
> 
> &system
>   ibrav               = 0
>   nat                 = 27
>   ntyp                = 5
>   ecutwfc             = 50
> 
>   assume_isolated     = 'esm'
>   esm_bc              = 'bc1'
> 
>   nbnd                = 300
>   nosym               = .true.
>   noinv               = .true.
> /
> 
> &electrons
>   diagonalization     = 'paro'
>   mixing_beta         = 0.70
>   mixing_mode         = 'local-TF'
>   conv_thr            = 1.e-8
> 
>   electron_maxstep    = 600
> /
> 
> ATOMIC_SPECIES
>   Pb  1          Pb.upf
>   PZ  1  Ti0.8Zr0.2.upf
>   O   1           O.upf
>   LO  1    OF-0.319278.upf
>   RO  1    ON-0.319278.upf
> 
> CELL_PARAMETERS {angstrom}
> 3.8516995569    0.0000000000     0.0000000000
> 0.0000000000    3.8516995569     0.0000000000
> 0.0000000000    0.0000000000    40.6030336471
> 
> ATOMIC_POSITIONS {angstrom}
> Pb               0.0000000000        0.0000000000 -10.2971834004
> LO               1.9258497785        1.9258497785 -10.5083119438
> PZ               1.9258497785        1.9258497785 -8.4030641558
> O                0.0000000000        1.9258497785 -8.7024141796
> O                1.9258497785        0.0000000000 -8.7024141796
> Pb               0.0000000000        0.0000000000 -6.1873634539
> O                1.9258497785        1.9258497785 -6.5299076754
> PZ               1.9258497785        1.9258497785 -4.2556887409
> O                0.0000000000        1.9258497785 -4.5611852844
> O                1.9258497785        0.0000000000 -4.5611852844
> Pb               0.0000000000        0.0000000000 -2.0660159494
> O                1.9258497785        1.9258497785 -2.3985278555
> PZ               1.9258497785        1.9258497785 -0.1323833847
> O                0.0000000000        1.9258497785 -0.4381978719
> O                1.9258497785        0.0000000000 -0.4381978719
> Pb               0.0000000000        0.0000000000 2.0503335603
> O                1.9258497785        1.9258497785 1.7208883025
> PZ               1.9258497785        1.9258497785 3.9807168493
> O                0.0000000000        1.9258497785 3.6783966538
> O                1.9258497785        0.0000000000 3.6783966538
> Pb               0.0000000000        0.0000000000 6.1765743814
> O                1.9258497785        1.9258497785 5.8292851116
> PZ               1.9258497785        1.9258497785 8.1994160903
> O                0.0000000000        1.9258497785 7.8637032205
> O                1.9258497785        0.0000000000 7.8637032205
> Pb               0.0000000000        0.0000000000 10.0988353007
> RO               1.9258497785        1.9258497785 10.0632983426
> 
> K_POINTS {crystal_b}
> 4
> 0.0 0.0 0.0 20 !Gamma
> 0.0 0.5 0.0 20 !X
> 0.5 0.5 0.0 20 !M
> 0.0 0.0 0.0 1  !Gamma
> 
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216