[Pw_forum] Pseudopotential for indium

[Mahmoud Payami Shabestari]

Maybe it is not a good transferable one for your system.
M. Payami


Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and 
Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
3.2168 x 3.2168 x 5.3095

as compared with:
exp.: 3.2449 x 3.2449 x 4.9420 angström
previous calc.: 3.2715 x 3.2715 x 5.4541 angström


Best,
Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University -ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site :http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos 
[http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos]- Email 
:pascal.boulet at univ-amu.fr [mailto:pascal.boulet at univ-amu.fr]

Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <paulatz at gmail.com 
[mailto:paulatz at gmail.com]> a écrit :

Hello, 
can you try with a much higher cutoff (100 Ry or more) and see if the 
lattice parameter improves? I've noticed that sometimes pslibrary pseudos 
are much a harder than they look, especially when converging stress

Cheers 


--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On Dec 6, 2017 18:32, "Pascal Boulet" <pascal.boulet at univ-amu.fr 
[mailto:pascal.boulet at univ-amu.fr]> wrote:
Dear all,

We are working on some In-containing semiconductors M(1-x)In(x)L. M is 
supposed to be a smaller atom than In. We are facing the problem that when 
we vary x from 0 to 1 the cell parameters is decreasing instead of 
increasing. Although this may happen, it should not be the case here since 
‘pure’ ML has a smaller cell parameter than ‘pure’ InL.

We have run some calculations on crystal indium using the PSL library pseudo 
potentials (both PAW and USPP). one of the calculated cell parameters are 
miles away from the experimental ones:
exp.: 3.2449 x 3.2449 x 4.9420 angström
calc.: 3.2715 x 3.2715 x 5.4541 angström

Does anyone have tested the In pseudo potentials of the PSL library or faced 
this problem with indium?

Thank you for your help and time.

Best regards

PS1. here are some information from the input file:

calculation    = 'vc-relax’,
etot_conv_thr  = 1d-7,
forc_conv_thr  = 5d-5,
ibrav          = 0,
nat            = 2,
ntyp           = 1,
ecutwfc        = 45.d0,
ecutrho        = 450.d0,
nbnd = 18
&ELECTRONS
conv_thr       = 1d-8,
&CELL
press_conv_thr = 0.01d0,
cell_factor    = 1.5,
ATOMIC_SPECIES
In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
K_POINTS automatic
8 8 4 1 1 1
CELL_PARAMETERS angstroms
3.2449 0. 0.
0. 3.2449 0.
0. 0. 4.9420
ATOMIC_POSITIONS crystal
In           0.00000000    0.00000000    0.00000000
In           0.50000000    0.50000000    0.50000000

PS2. And some from the output:

bfgs converged in  18 scf cycles and  15 bfgs steps
(criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <  
1.0E-02kbar)
CELL_PARAMETERS (angstrom)
3.271466870   0.000000000   0.000000000
0.000000000   3.271466870   0.000000000
0.000000000   0.000000000   5.454067219
!    total energy              =    -821.46750731 Ry
total   stress  (Ry/bohr**3)                   (kbar)     P=    0.30

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University -ST JEROME - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 [tel:04%2013%2055%2018%2010] - Fax : +33(0)4 13 55 
18 50 [tel:04%2013%2055%2018%2050]
Site :http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos 
[http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos]- Email 
:pascal.boulet at univ-amu.fr [mailto:pascal.boulet at univ-amu.fr]
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