Available PAW potentials: Difference between revisions

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PAW potentials for all elements in the periodic table are available. With the exception of the 1st row elements, all PAW potentials were generated to work reliably and accurately at an energy cutoff of roughly 250 eV (the default energy cutoff is read as {{TAG|ENMAX}} in the [[POTCAR]] file).
#REDIRECT [[Available pseudopotentials]]
The distributed PAW potentials have been generated by G. Kresse following the recipes discussed in {{cite|kresse:prb:99}}, whereas the PAW method has been first suggested and used by Peter Blöchl {{cite|bloechl:prb:94b}}.
If you use any of the supplied PAW potentials you should include these two references.
 
Generally the PAW potentials are more accurate than ultra-soft pseudopotentials (US-PP). There are two reasons for this: first, the radial cutoffs (core radii) are smaller than the radii used for US pseudopotentials, and second the PAW potentials reconstruct the exact valence wavefunction with all nodes in the core region. Since the core radii of the PAW potentials are smaller, the required energy cutoffs and basis sets are also somewhat larger. If such a high precision is not required, the older US-PP can be used. In practice, however, the increase in the basis set size will be usually small, since the energy cutoffs have not changed appreciably for C, N and O, so that calculations for model structures that include any of these elements are not more expensive with PAW than with US-PP.
 
For some elements several PAW versions exist. The standard version has generally no extension. An extension _h implies that the potential is harder than the standard potential and hence requires a greater energy cutoff. The extension _s means that the potential is softer than the standard version. The extensions _pv and _sv imply that the <math>p</math> and <math>s</math> semi-core states are treated as valence states (i.e. for V_pv the <math>3p</math> states are treated as valence states, and for V_sv the <math>3s</math> and <math>3p</math> states are treated as valence states). PAW files with an extension _d, treat the <math>d</math> semi core states as valence states (for Ga_d the <math>3d</math> states are treated as valence states).
 
== Recommended potentials for DFT calculations ==
 
The following table lists the available (PBE) PAW potentials for VASP. The recommended potentials are reported in bold face. The corresponding distribution directory of the potential is created by adding underscores between the elemental name and the extensions ``_'', e.g Li sv becomes Li_sv.  The reported cutoffs might differ slightly for LDA potentials.
All distributed potentials have been tested using standard DFT-"benchmark" runs (see the ''data_base'' file in the released tar files). We strongly recommend to use the potentials only in VASP.5.4 or higher.
 
'''Important Note''': If dimers with short bonds are present in the compound (O<sub>2</sub>, CO, N<sub>2</sub>, F<sub>2</sub>, P<sub>2</sub>, S<sub>2</sub>, Cl<sub>2</sub>), we recommend to use the _h potentials. Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h.
 
{| class="wikitable"
|-
|Element (and appendix) ||default cutoff ENMAX (eV) ||valency
|-
|'''H''' ||'''250''' ||'''1'''
|-             
|H AE ||1000 ||1
|-             
|H h ||700 ||1
|-             
|H s ||200 ||1
|-             
|'''He''' ||'''479''' ||'''2'''
|-             
|Li ||140 ||1
|-             
|'''Li sv''' ||'''499''' ||'''3'''
|-             
|'''Be''' ||'''248''' ||'''2'''
|-             
|Be sv ||309 ||4
|-             
|'''B''' ||'''319''' ||'''3'''
|-             
|B h ||700 ||3
|-             
|B s ||269 ||3
|-             
|'''C''' ||'''400''' ||'''4'''
|-             
|C h ||700 ||4
|-             
|C s ||274 ||4
|-             
|'''N''' ||'''400''' ||'''5'''
|-             
|N h ||700 ||5
|-             
|N s ||280 ||5
|-             
|'''O''' ||'''400''' ||'''6'''
|-             
|O h ||700 ||6
|-             
|O s ||283 ||6
|-             
|'''F''' ||'''400''' ||'''7'''
|-             
|F h ||700 ||7
|-             
|F s ||290 ||7
|-             
|'''Ne''' ||'''344''' ||'''8'''
|-             
|Na ||102 ||1
|-             
|'''Na pv''' ||'''260''' ||'''7'''
|-             
|Na sv ||646 ||9
|-             
|'''Mg''' ||'''200''' ||'''2'''
|-             
|Mg pv ||404 ||8
|-             
|Mg sv ||495 ||10
|-             
|'''Al''' ||'''240''' ||'''3'''
|-             
|'''Si''' ||'''245''' ||'''4'''
|-             
|'''P''' ||'''255''' ||'''5'''
|-             
|P h ||390 ||5
|-             
|'''S''' ||'''259''' ||'''6'''
|-             
|S h ||402 ||6
|-             
|'''Cl''' ||'''262''' ||'''7'''
|-             
|Cl h ||409 ||7
|-             
|'''Ar''' ||'''266''' ||'''8'''
|-             
|K pv ||117 ||7
|-             
|'''K sv''' ||'''259''' ||'''9'''
|-             
|Ca pv ||120 ||8
|-             
|'''Ca sv''' ||'''267''' ||'''10'''
|-             
|Sc ||155 ||3
|-             
|'''Sc sv''' ||'''223''' ||'''11'''
|-             
|Ti ||178 ||4
|-             
|Ti pv ||222 ||10
|-             
|'''Ti sv''' ||'''275''' ||'''12'''
|-             
|V ||193 ||5
|-             
|V pv ||264 ||11
|-             
|'''V sv''' ||'''264''' ||'''13'''
|-             
|Cr ||227 ||6
|-             
|'''Cr pv''' ||'''266''' ||'''12'''
|-             
|Cr sv ||395 ||14
|-             
|Mn ||270 ||7
|-             
|'''Mn pv''' ||'''270''' ||'''13'''
|-             
|Mn sv ||387 ||15
|-             
|'''Fe''' ||'''268''' ||'''8'''
|-             
|Fe pv ||293 ||14
|-             
|Fe sv ||391 ||16
|-             
|'''Co''' ||'''268''' ||'''9'''
|-             
|Co pv ||271 ||15
|-             
|Co sv ||390 ||17
|-             
|'''Ni''' ||'''270''' ||'''10'''
|-             
|Ni pv ||368 ||16
|-             
|'''Cu''' ||'''295''' ||'''11'''
|-             
|Cu pv ||369 ||17
|-             
|'''Zn''' ||'''277''' ||'''12'''
|-             
|Ga ||135 ||3
|-             
|'''Ga d''' ||'''283''' ||'''13'''
|-             
|Ga h ||405 ||13
|-             
|Ge ||174 ||4
|-             
|'''Ge d''' ||'''310''' ||'''14'''
|-             
|Ge h ||410 ||14
|-             
|'''As''' ||'''209''' ||'''5'''
|-             
|As d ||289 ||15
|-             
|'''Se''' ||'''212''' ||'''6'''
|-             
|'''Br''' ||'''216''' ||'''7'''
|-             
|'''Kr''' ||'''185''' ||'''8'''
|-             
|Rb pv ||122 ||7
|-             
|'''Rb sv''' ||'''220''' ||'''9'''
|-             
|'''Sr sv''' ||'''229''' ||'''10'''
|-             
|'''Y sv''' ||'''203''' ||'''11'''
|-             
|'''Zr sv''' ||'''230''' ||'''12'''
|-             
|Nb pv ||209 ||11
|-             
|'''Nb sv''' ||'''293''' ||'''13'''
|-             
|Mo ||225 ||6
|-             
|Mo pv ||225 ||12
|-             
|'''Mo sv''' ||'''243''' ||'''14'''
|-             
|Tc ||229 ||7
|-             
|'''Tc pv''' ||'''264''' ||'''13'''
|-             
|Tc sv ||319 ||15
|-             
|Ru ||213 ||8
|-             
|'''Ru pv''' ||'''240''' ||'''14'''
|-             
|Ru sv ||319 ||16
|-             
|Rh ||229 ||9
|-             
|'''Rh pv''' ||'''247''' ||'''15'''
|-             
|'''Pd''' ||'''251''' ||'''10'''
|-             
|Pd pv ||251 ||16
|-             
|'''Ag''' ||'''250''' ||'''11'''
|-             
|Ag pv ||298 ||17
|-             
|'''Cd''' ||'''274''' ||'''12'''
|-             
|In ||96 ||3
|-             
|'''In d''' ||'''239''' ||'''13'''
|-             
|Sn ||103 ||4
|-             
|'''Sn d''' ||'''241''' ||'''14'''
|-             
|'''Sb''' ||'''172''' ||'''5'''
|-             
|'''Te''' ||'''175''' ||'''6'''
|-             
|'''I''' ||'''176''' ||'''7'''
|-             
|'''Xe''' ||'''153''' ||'''8'''
|-             
|'''Cs sv''' ||'''220''' ||'''9'''
|-             
|'''Ba sv''' ||'''187''' ||'''10'''
|-             
|'''La''' ||'''219''' ||'''11'''
|-             
|La s ||137 ||9
|-             
|'''Ce''' ||'''273''' ||'''12'''
|-             
|Ce h ||300 ||12
|-             
|Ce 3 ||177 ||11
|-             
|Pr ||273 ||13
|-             
|'''Pr 3''' ||'''182''' ||'''11'''
|-             
|Nd ||253 ||14
|-             
|'''Nd 3''' ||'''183''' ||'''11'''
|-             
|Pm ||259 ||15
|-             
|'''Pm 3''' ||'''177''' ||'''11'''
|-             
|Sm ||258 ||16
|-             
|'''Sm 3''' ||'''177''' ||'''11'''
|-             
|Eu ||250 ||17
|-             
|'''Eu 2''' ||'''99''' ||'''8'''
|-             
|Eu 3 ||129 ||9
|-             
|Gd ||256 ||18
|-             
|'''Gd 3''' ||'''154''' ||'''9'''
|-             
|Tb ||265 ||19
|-             
|'''Tb 3''' ||'''156''' ||'''9'''
|-             
|Dy ||255 ||20
|-             
|'''Dy 3''' ||'''156''' ||'''9'''
|-             
|Ho ||257 ||21
|-             
|'''Ho 3''' ||'''154''' ||'''9'''
|-             
|Er 2 ||120 ||8
|-             
|'''Er 3''' ||'''155''' ||'''9'''
|-             
|Er ||298 ||22
|-             
|Tm ||257 ||23
|-             
|'''Tm 3''' ||'''149''' ||'''9'''
|-             
|Yb ||253 ||24
|-             
|'''Yb 2''' ||'''113''' ||'''8'''
|-             
|Lu ||256 ||25
|-             
|'''Lu 3''' ||'''155''' ||'''9'''
|-             
|Hf ||220 ||4
|-             
|'''Hf pv''' ||'''220''' ||'''10'''
|-             
|Hf sv ||237 ||12
|-             
|Ta ||224 ||5
|-             
|'''Ta pv''' ||'''224''' ||'''11'''
|-             
|W ||223 ||6
|-             
|'''W pv''' ||'''223''' ||'''12'''
|-             
|'''Re''' ||'''226''' ||'''7'''
|-             
|Re pv ||226 ||13
|-             
|'''Os''' ||'''228''' ||'''8'''
|-             
|Os pv ||228 ||14
|-             
|'''Ir''' ||'''211''' ||'''9'''
|-             
|'''Pt''' ||'''230''' ||'''10'''
|-             
|Pt pv ||295 ||16
|-             
|'''Au''' ||'''230''' ||'''11'''
|-             
|'''Hg''' ||'''233''' ||'''12'''
|-             
|Tl ||90 ||3
|-             
|'''Tl d''' ||'''237''' ||'''13'''
|-             
|Pb ||98 ||4
|-             
|'''Pb d''' ||'''238''' ||'''14'''
|-             
|Bi ||105 ||5
|-             
|'''Bi d''' ||'''243''' ||'''15'''
|-             
|Po ||160 ||6
|-             
|'''Po d''' ||'''265''' ||'''16'''
|-             
|At ||161 ||7
|-             
|'''At d''' ||'''266''' ||'''17'''
|-             
|'''Rn''' ||'''152''' ||'''8'''
|-             
|'''Fr sv''' ||'''215''' ||'''9'''
|-             
|'''Ra sv''' ||'''237''' ||'''10'''
|-             
|'''Ac''' ||'''172''' ||'''11'''
|-             
|'''Th''' ||'''247''' ||'''12'''
|-             
|Th s ||169 ||10
|-             
|'''Pa''' ||'''252''' ||'''13'''
|-             
|Pa s ||193 ||11
|-             
|'''U''' ||'''253''' ||'''14'''
|-             
|U s ||209 ||14
|-             
|'''Np''' ||'''254''' ||'''15'''
|-             
|Np s ||208 ||15
|-             
|'''Pu''' ||'''254''' ||'''16'''
|-             
|Pu s ||208 ||16
|-             
|'''Am''' ||'''256''' ||'''17'''
|-             
|'''Cm''' ||'''258''' ||'''18'''
|-
|}
 
Hydrogen like potentials are supplied for a valency between 0.25 and 1.75 as listed in the table below:
 
{| class="wikitable"
|-
|Element (and appendix)        ||default cutoff ENMAX (eV)    ||valency
|-
|H .25          ||250  ||0.2500
|-
|H .33          ||250  ||0.3300
|-
|H .42          ||250  ||0.4200
|-
|H .5          ||250  ||0.5000
|-
|H .58          ||250  ||0.5800
|-
|H .66          ||250  ||0.6600
|-
|H .75          ||250  ||0.7500
|-
|H 1.25        ||250  ||1.2500
|-
|H 1.33        ||250  ||1.3300
|-
|H 1.5          ||250  ||1.5000
|-
|H 1.66        ||250  ||1.6600
|-
|H 1.75        ||250  ||1.7500
|-
|}
 
== Recommended potentials for GW/RPA calculations ==
 
The recommended GW potentials are listed in the Table below. As documented in the ''data_base'' file released with the PAW potentials, for density functional calculations, the GW potentials yield virtually identical results as the standard potentials, and it is safe to assume that one can use the GW potentials instead of standard LDA/GGA potentials for groundstate calculations without deteriorating the results. In fact, we believe the GW potentials are generally at least as good as the DFT standard potentials, but might be much better for excited state properties.
 
In general, the GW potentials yield much better scattering properties at high energies well above the Fermi-level (typically up to 10-20 Ry above the vacuum level). This is believed to be important for GW and RPA calculations.
 
'''Important Note''': If dimers with short bonds are present in the compound (O<sub>2</sub>, CO, N<sub>2</sub>, F<sub>2</sub>, P<sub>2</sub>, S<sub>2</sub>, Cl<sub>2</sub>), we recommend to use the _h potentials. Specifically, C_GW_h, O_GW_h, N_GW_h, F_GW_h.
 
{| class="wikitable"
|-
|Element (and appendix) ||default cutoff ENMAX (eV) ||valency
|-
|H GW ||300 ||1
|-
|H h GW ||700 ||1
|-
|He GW ||405 ||2
|-
|Li sv GW ||434 ||3
|-
|Li GW ||112 ||1
|-
|Li AE GW ||434 ||3
|-
|Be sv GW ||537 ||4
|-
|Be GW ||248 ||2
|-
|B GW ||319 ||3
|-
|C GW ||414 ||4
|-
|C GW new ||414 ||4
|-
|C h GW ||741 ||4
|-
|N GW ||421 ||5
|-
|N GW new ||421 ||5
|-
|N h GW ||755 ||5
|-
|N s GW ||296 ||5
|-
|O GW ||415 ||6
|-
|O GW new ||434 ||6
|-
|O h GW ||765 ||6
|-
|O s GW ||335 ||6
|-
|F GW ||488 ||7
|-
|F GW new ||488 ||7
|-
|F h GW ||848 ||7
|-
|Ne GW ||432 ||8
|-
|Ne s GW ||318 ||8
|-
|Na sv GW ||372 ||9
|-
|Mg sv GW ||430 ||10
|-
|Mg GW ||126 ||2
|-
|Mg pv GW ||404 ||8
|-
|Al GW ||240 ||3
|-
|Al sv GW ||411 ||11
|-
|Si GW ||245 ||4
|-
|Si GW new ||245 ||4
|-
|Si sv GW ||548 ||12
|-
|P GW ||255 ||5
|-
|S GW ||259 ||6
|-
|Cl GW ||262 ||7
|-
|Ar GW ||290 ||8
|-
|K sv GW ||249 ||9
|-
|Ca sv GW ||281 ||10
|-
|Sc sv GW ||378 ||11
|-
|Ti sv GW ||383 ||12
|-
|V sv GW ||382 ||13
|-
|Cr sv GW ||384 ||14
|-
|Mn sv GW ||384 ||15
|-
|Mn GW ||278 ||7
|-
|Fe sv GW ||387 ||16
|-
|Fe GW ||321 ||8
|-
|Co sv GW ||387 ||17
|-
|Co GW ||323 ||9
|-
|Ni sv GW ||389 ||18
|-
|Ni GW ||357 ||10
|-
|Cu sv GW ||467 ||19
|-
|Cu GW ||417 ||11
|-
|Zn sv GW ||401 ||20
|-
|Zn GW ||328 ||12
|-
|Ga d GW ||404 ||13
|-
|Ga GW ||135 ||3
|-
|Ga sv GW ||404 ||21
|-
|Ge d GW ||375 ||14
|-
|Ge sv GW ||410 ||22
|-
|Ge GW ||174 ||4
|-
|As GW ||209 ||5
|-
|As sv GW ||415 ||23
|-
|Se GW ||212 ||6
|-
|Se sv GW ||469 ||24
|-
|Br GW ||216 ||7
|-
|Br sv GW ||475 ||25
|-
|Kr GW ||252 ||8
|-
|Rb sv GW ||221 ||9
|-
|Sr sv GW ||225 ||10
|-
|Y sv GW ||339 ||11
|-
|Zr sv GW ||346 ||12
|-
|Nb sv GW ||353 ||13
|-
|Mo sv GW ||344 ||14
|-
|Tc sv GW ||351 ||15
|-
|Ru sv GW ||348 ||16
|-
|Rh sv GW ||351 ||17
|-
|Rh GW ||247 ||9
|-
|Pd sv GW ||356 ||18
|-
|Pd GW ||251 ||10
|-
|Ag sv GW ||354 ||19
|-
|Ag GW ||250 ||11
|-
|Cd sv GW ||361 ||20
|-
|Cd GW ||254 ||12
|-
|In d GW ||279 ||13
|-
|In sv GW ||366 ||21
|-
|Sn d GW ||260 ||14
|-
|Sn sv GW ||368 ||22
|-
|Sb d GW ||263 ||15
|-
|Sb sv GW ||372 ||23
|-
|Sb GW ||172 ||5
|-
|Te GW ||175 ||6
|-
|Te sv GW ||376 ||24
|-
|I GW ||176 ||7
|-
|I sv GW ||381 ||25
|-
|Xe GW ||180 ||8
|-
|Xe sv GW ||400 ||26
|-
|Cs sv GW ||198 ||9
|-
|Ba sv GW ||238 ||10
|-
|La GW ||313 ||11
|-
|Ce GW ||305 ||12
|-
|Hf sv GW ||283 ||12
|-
|Ta sv GW ||286 ||13
|-
|W sv GW ||317 ||14
|-
|Re sv GW ||317 ||15
|-
|Os sv GW ||320 ||16
|-
|Ir sv GW ||320 ||17
|-
|Pt sv GW ||324 ||18
|-
|Pt GW ||249 ||10
|-
|Au sv GW ||306 ||19
|-
|Au GW ||248 ||11
|-
|Hg sv GW ||312 ||20
|-
|Tl d GW ||237 ||15
|-
|Tl sv GW ||316 ||21
|-
|Pb d GW ||238 ||16
|-
|Pb sv GW ||317 ||22
|-
|Bi d GW ||261 ||17
|-
|Bi GW ||147 ||5
|-
|Bi sv GW ||323 ||23
|-
|Po d GW ||267 ||18
|-
|Po sv GW ||326 ||24
|-
|At d GW ||266 ||17
|-
|At sv GW ||328 ||25
|-
|Rn d GW ||268 ||18
|-
|Rn sv GW ||331 ||26
|-
|}
 
 
 
== References ==
<references/>
 
<noinclude>
----
[[Category:PAW]][[Category:Howto]]

Latest revision as of 15:38, 11 June 2024

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