第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* How to specify the exchange-correlation functional in Q...
In Quantum-ESPRESSO (QE), the exchange-correlation (XC) f...
&SYSTEM
...
input_dft = 'pbe'
...
/
and in the case of PBEsol (PBE for solids)
input_dft = 'pbesol'
NOTE that traditionally, the exchange-correlation functio...
Below is an incomplete list of the XC functional availabl...
** LDA [#offa94d5]
| input_dft | XC functional |
| pz | Perdew-Zunger |
| vwn | Vosko-Wilk-Nusair |
| hl | Hedin-Lundqvist |
| gl | Gunnarsson-Lundqvist |
| pw | Perdew-Wang |
** GGA [#t4d243d5]
| input_dft |XC functional |
| bp | Becke-Perdew |
| pw91 | Perdew-Wang '91 |
| blyp | BLYP |
| pbe | Perdew-Burke-Ernzerhof |
| revpbe | Zhang-Yang |
| rpbe | Hammer-Hansen-Norskov |
| pbesol | PBEsol |
| wc | Wu-Cohen |
** Hybrid [#f82e4836]
| input_dft | XC functional |
| pbe0 | PBE0 |
| b3lyp | B3LYP |
| hse | HSE06 |
| gaupbe | Gau-PBE |
** vdW-DF [#s1c9d8a1]
| input_dft | XC functional |
| vdw-df | vdW-DF1 |
| vdw-df-c09 | vdW-DF-C09 |
| vdw-df-obk8 | optB88-vdW |
| vdw-df-ob86 | optB86b-vdW |
| vdw-df-cx | vdW-DF-CX |
| vdw-df2 | vdW-DF2 |
| vdw-df2-c09 | vdW-DF2-C09 |
| vdw-df2-b86r | rev-vdW-DF2 (vdW-DF2-B86R) |
| vdw-df3-opt1 | vdW-DF3-opt1 |
| vdw-df3-opt2 | vdW-DF3-opt2 |
| vdw-df-C6 | vdW-DF-C6 |
| rvv10 | rVV10 |
** meta-GGA [#b73a1f07]
| input_dft | XC functional |
| tpss | TPSS |
| m06l | M06-L |
| scan | SCAN |
| r2scan | r2SCAN |
** Dispersion-corrected meta-GGA [#e9fd86eb]
| input_dft | XC functional |
| rvv10-scan | SCAN-rVV10 |
** Hybrid vdW-DF [#c33215fa]
| input_dft | XC functional |
| vdw-df-cx0 | vdW-DF-CX-0 |
| vdw-df2-br0 | vdW-DF2-B86R-0 |
| vdw-df-c090 | vdW-DF-C09-0 |
| vdw-df-ahcx | vdW-DF-AHCX |
| vdw-df2-ahbr | vdW-DF2-AHBR |
** Other(s) [#a338e4f7]
| input_dft | XC functional |
| BEEF | BEEF-vdW |
| beef-vdw | BEEF-vdW |
終了行:
* How to specify the exchange-correlation functional in Q...
In Quantum-ESPRESSO (QE), the exchange-correlation (XC) f...
&SYSTEM
...
input_dft = 'pbe'
...
/
and in the case of PBEsol (PBE for solids)
input_dft = 'pbesol'
NOTE that traditionally, the exchange-correlation functio...
Below is an incomplete list of the XC functional availabl...
** LDA [#offa94d5]
| input_dft | XC functional |
| pz | Perdew-Zunger |
| vwn | Vosko-Wilk-Nusair |
| hl | Hedin-Lundqvist |
| gl | Gunnarsson-Lundqvist |
| pw | Perdew-Wang |
** GGA [#t4d243d5]
| input_dft |XC functional |
| bp | Becke-Perdew |
| pw91 | Perdew-Wang '91 |
| blyp | BLYP |
| pbe | Perdew-Burke-Ernzerhof |
| revpbe | Zhang-Yang |
| rpbe | Hammer-Hansen-Norskov |
| pbesol | PBEsol |
| wc | Wu-Cohen |
** Hybrid [#f82e4836]
| input_dft | XC functional |
| pbe0 | PBE0 |
| b3lyp | B3LYP |
| hse | HSE06 |
| gaupbe | Gau-PBE |
** vdW-DF [#s1c9d8a1]
| input_dft | XC functional |
| vdw-df | vdW-DF1 |
| vdw-df-c09 | vdW-DF-C09 |
| vdw-df-obk8 | optB88-vdW |
| vdw-df-ob86 | optB86b-vdW |
| vdw-df-cx | vdW-DF-CX |
| vdw-df2 | vdW-DF2 |
| vdw-df2-c09 | vdW-DF2-C09 |
| vdw-df2-b86r | rev-vdW-DF2 (vdW-DF2-B86R) |
| vdw-df3-opt1 | vdW-DF3-opt1 |
| vdw-df3-opt2 | vdW-DF3-opt2 |
| vdw-df-C6 | vdW-DF-C6 |
| rvv10 | rVV10 |
** meta-GGA [#b73a1f07]
| input_dft | XC functional |
| tpss | TPSS |
| m06l | M06-L |
| scan | SCAN |
| r2scan | r2SCAN |
** Dispersion-corrected meta-GGA [#e9fd86eb]
| input_dft | XC functional |
| rvv10-scan | SCAN-rVV10 |
** Hybrid vdW-DF [#c33215fa]
| input_dft | XC functional |
| vdw-df-cx0 | vdW-DF-CX-0 |
| vdw-df2-br0 | vdW-DF2-B86R-0 |
| vdw-df-c090 | vdW-DF-C09-0 |
| vdw-df-ahcx | vdW-DF-AHCX |
| vdw-df2-ahbr | vdW-DF2-AHBR |
** Other(s) [#a338e4f7]
| input_dft | XC functional |
| BEEF | BEEF-vdW |
| beef-vdw | BEEF-vdW |
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