[Pw_forum] consistent Fe,Se,Te pseudopotential files

[Gianluca Giovannetti]

Dear All,

i want to make calculations with PBE functional for a system including
Fe,Se,Te elements.
At the webpage:

http://www.quantum-espresso.org/pseudo.php

i can find for Se:

 Se.pbe-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF>
 (
details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Se.pbe-van.UPF>)


	 Perdew-Burke-Ernzerhof (PBE) exch-corr
	 Vanderbilt ultrasoft

then for Fe:

Fe.pbe-sp-mt_gipaw.UPF
<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-mt_gipaw.UPF>
  (details <http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-mt_gipaw.UPF>)

 Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore
state p in valence Martins-Troullier author: gipaw Perdew-Wang 91
gradient-corrected functional

 Fe.pbe-sp-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF>
 (
details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van.UPF>)

Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore
state p in valence Vanderbilt ultrasoft

 Fe.pbe-sp-van_mit.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van_mit.UPF>
 (
details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van_mit.UPF>)

Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore
state p in valence Vanderbilt ultrasoft author: mit

 Fe.pbe-nd-rrkjus.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-nd-rrkjus.UPF>
 (
details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-nd-rrkjus.UPF>)

Perdew-Burke-Ernzerhof (PBE) exch-corr nonlinear core-correction semicore
state d in valence Rabe Rappe Kaxiras Joannopoulos (ultrasoft)

 Fe.pbe-sp-van_ak.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van_ak.UPF>
 (
details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van_ak.UPF>)

Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore
state p in valence Vanderbilt ultrasoft author: ak


and then for Te:

 Te.pbe-rrkj.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF>
 (
details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Te.pbe-rrkj.UPF>)

Perdew-Burke-Ernzerhof (PBE) exch-corr Rabe Rappe Kaxiras Joannopoulos
(norm-conserving)


basically i cannot find same type of these pseudopotentials. :-)
I think in principle it is not really good to mix types of pseudopotentials.
however i have checked that doing calculation with PW and using pseudo:

<http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF>
Fe.pbe-sp-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF>
 <http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF>
Te.pbe-rrkj.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF>
Se.pbe-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF>

i can get good band structures very close to another dft code
(all-electron).
moreover i would appreciate much more to have Te Vanderbilt ultrasoft
pseudopotential.
Before going to generate it (i must confess i`m not an expert :-).... ), i
ask you if here there is someone who generated already this pseudo and he
could share it with me or if you know if i can download it from some
website.

i thank you in advance.

cheers,

Gianluca Giovannetti
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