Element = Ti

IDName

XC approx

XC Func Ultrasoft? psp class Nonlinear Corr. Relativ. SemicoreCode
235 Ti.blyp-sp-van_ak.UPF GGA BLYP Y Van N N sp QE
236 Ti.bp-sp-van_ak.UPF GGA BP Y Van N N sp QE
237 Ti.pbe-sp-van_ak.UPF GGA PBE Y Van N N sp QE
238 Ti.pw91-nsp-van.UPF GGA PW91 Y Van Y N sp QE
239 Ti.pw91-sp-van_ak.UPF GGA PW91 Y Van N N sp QE
240 Ti.pz-sp-van_ak.UPF LDA PZ Y Van N N sp QE
241 Ti.pz-sp-van.UPF LDA PZ Y Van N N sp QE
280 22ti.pspnc LDA TP N TM N N unknown Abinit
386 22-Ti.GGA.fhi GGA PBE N TM N N none Abinit
497 22ti.4.hgh LDA TP N HGH N N none Abinit
498 22ti.12.hgh LDA TP N HGH N N sp Abinit
640 Ti_HSCV_LDA-1.0.xml LDA PZ N HSCV N N none Qbox
641 Ti_HSCV_PBE-1.0.xml GGA PBE N HSCV N N none Qbox
810 ti.optgga1.fhi GGA PBE N BR N N none Abinit
811 ti.optgga2.fhi GGA PBE N BR N N none Abinit
884 Ti.psf LDA PZ N TM N N none Siesta
957 Ti-gga.psf GGA PBE N TM N N none Siesta

17 pseudopotentials found in the Virtual Vault

Return to the search form


Return to Periodic Table