[Pw_forum] psuedo potentials for Bi and Te
mgkrishn at ncsu.edu
mgkrishn at ncsu.edu
Wed Aug 22 20:35:32 CEST 2007
Dear All,
I am trying to get LDA - psuedo potential for Bi and/or PBE - psuedo
potential for Te. I am trying to run PW for Bi2Te3 and following is what
is available on pwscf. Does anyone have hese or send me guidance to
generate compatible psueopotentials
Thanks
Krishnan
Name: Bismuth
Symbol: Bi
Atomic number: 83
Atomic configuration: [Xe+4f+5d] 6s2 6p2
Atomic mass: 208.98038(2)
Available pseudopotentials:
Bi.pbe-d-mt.UPF (details)
Perdew-Burke-Ernzerhof (PBE) exch-corr
semicore state d in valence
Martins-Troullier
Name: Tellurium
Symbol: Te
Atomic number: 52
Atomic configuration: [Kr+4d] 5s2 5p4
Atomic mass: 127.60 (3)
Available pseudopotentials:
Te.pz-bhs.UPF (details)
Perdew-Zunger (LDA) exch-corr
Bachelet-Hamann-Schlueter and derived
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