[QE-users] Error in occupation factor calculation using epsilon.x

[Paolo Giannozzi]

On Wed, Feb 10, 2021 at 11:59 AM Soumyadeep <soumyadeep at rrcat.gov.in> wrote:


>       Error in routine epsilon (1):
>       invalid CALCULATION = occ
>

the documentation of the epsilon.x code is unfortunately outdated:
calculation='occ'  is no longer existing

Paolo

>
>   My input files are,
> SCF: &control
>      calculation='scf'
>      restart_mode='from_scratch',
>      pseudo_dir ='/home2/hghosh/ocean_pkt/test2/'
>      outdir='./'
>      prefix='LiF'
>      verbosity='high'
>      wf_collect = .true.
>      tstress = .false.
>      tprnfor = .true.
>   /
>   &system
>    ibrav = 0
>    nat = 2
>    ntyp = 2
>    noncolin = .false.
>    lspinorb = .false.
>    occupations = 'smearing'
>    smearing = 'gaussian'
>    degauss = 0.002
>    nspin  = 1
>    tot_charge  = 0.0
>    nosym = .true.
>    noinv = .true.
>    ecutwfc = 100,
>    ecutrho = 400,
>   /
>   &electrons
>    conv_thr = 1.0d-10
>    mixing_beta = 0.7
>    electron_maxstep = 50
>    startingwfc = 'atomic+random'
>    startingpot = 'atomic'
>    diagonalization = 'david'
> /
> &ions
> /
> ATOMIC_SPECIES
>   Li    6.9410   03-li.lda.fhi.UPF
>    F   18.9984   09-f.lda.fhi.UPF
>
> CELL_PARAMETERS (cubic)
>    0.000000000000000       3.79834923700000        3.79834923700000
>     3.79834923700000       0.00000000000000        3.79834923700000
>     3.79834923700000       3.79834923700000        0.00000000000000
>
> ATOMIC_POSITIONS crystal
> Li     0.5000000000     0.5000000000     0.5000000000
> F      0.0000000000     0.0000000000     0.0000000000
>
> K_POINTS automatic
> 12 12 12  1  1  1
>
>
> EPSILON: &inputpp
>    outdir='./'
>    prefix='LiF'
>    calculation='occ'
> /
> &energy_grid
>    smeartype='gauss'
>    intersmear=1.0
>    intrasmear=0.5
>    wmax=30.0
>    wmin=0.0
>    nw=600
>    shift=0.0
> /
>
>       Please help me to overcome this error.
>
> with many thanks and best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> -------------------------------------------------------------------
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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