[Pw_forum] Electron localization function (ELF) using PAWs

[Kai.Trepte at chemie.tu-dresden.de]

Hi,

ok the scf input file looked like:

&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/home/trepte/pseudo/',
    outdir='/scratch/trepte/linker_only_23_elf',
    prefix='linker_only_23_elf'
    tprnfor = .true.
    tstress = .true.
    wf_collect=.true.
/
&system
    ibrav = 0
    nat = 142
    ntyp = 4
    ecutwfc = 150.0
    occupations = 'smearing'
    degauss = 0.0001
    london=.true.
    nbnd=900
/
&electrons
    diagonalization='david'
    mixing_beta = 0.1
    electron_maxstep=400
    conv_thr=1.D-6
 /
CELL_PARAMETERS bohr
32.71115686 0.0000000  0.0000000
0.0000000  28.32888229 0.0000000
0.0000000  0.0000000  46
ATOMIC_SPECIES
 Au 196.9666 Au.pbe-dn-kjpaw_psl.0.1.UPF
 P  30.9738 P.pbe-n-kjpaw_psl.0.1.UPF
 C  12.011  C.pbe-n-kjpaw_psl.0.1.UPF
 H  1.008   H.pbe-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
.
.
.
K_POINTS gamma

(I left out the atomic positions as they are not necessary). The output
file is attached.

The job ran on 128 cores using 5781 MB of memory per core (for both the
scf and the elf). In addition, I used the line

srun pw.x -input $prefix.in -ndiag 1 -ntg 4 > $prefix.out

(with pp.x for the elf calculation).

Does anyone have an idea whether elf is implemented for NORMCONS
pseudopotentials? I might give that a try as well.

Regards
Kai


> On Mon, 2014-03-24 at 14:56 +0100, Kai.Trepte at chemie.tu-dresden.de
> wrote:
>
>>      Error in routine pack_group_sticks (2):
>>      inconsistent size
>
>> I don't know how to deal with this error message.
>
> nor does anybody else, since this is an internal error that
> should never show up. It might however help if you provide
> - input and output of scf run
> - the way you ran both the scf and the elf calculations
>   (number of processors etc)
>
>> Shouldn't the 'elf + US' only apply if I use ULTRASOFT PPs?
>> (I'm using PAWs)
>
> I am afraid ELF with PAW's is also not implemented
>
> Paolo
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
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