[Pw_forum] Electron localization function (ELF) using PAWs

[Kai.Trepte]

Hi,

I'm having a problem calculating the ELF for my system. The scf-run work
just fine, but when I use the following input-file:

&inputpp
outdir='/scratch/trepte/linker_only_23_elf',
prefix='linker_only_23_elf'
filplot='elf_linker_only_23'
plot_num=8
/

and run the job, it'll take some time until it produces the following output:

Calling punch_plot, plot_num = 8
Message from routine do_elf:
elf + US not fully implemented

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pack_group_sticks (2):

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pack_group_sticks (2):
inconsistent size
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...


I don't know how to deal with this error message.
Shouldn't the 'elf + US' only apply if I use ULTRASOFT PPs? (I'm using
PAWs). I'm using Quantum ESPRESSO version 5.0.3

Thanks for helping

Regards
Kai

[Paolo Giannozzi]

On Mon, 2014-03-24 at 14:56 +0100, Kai.Trepte at chemie.tu-dresden.de

Post by Kai.Trepte
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)

Post by Kai.Trepte
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

[Kai.Trepte]

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

Post by Paolo Giannozzi
On Mon, 2014-03-24 at 14:56 +0100, Kai.Trepte at chemie.tu-dresden.de

Post by Kai.Trepte
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)

Post by Kai.Trepte
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 [phone], fax [phone]
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