Diamond
- Plane-wave, pseudopotential (Quantum Espresso 4.0.2)
- Bulk diamond, 2-atom cell, Ecut=120 Ry.
Pseudopotential: Norm-conserving von Barth-Car http:// www.quantum-espresso.org/pseudo/1.3/UPF/C.pz-vbc.UPF
k-point grid: 8x8x8
XC: LDA
Lattice parameter (fixed): a = 3.570 Å
Stress: -16.487 GPa
Input file: c_vbc_lda.in
Output file: c_vbc_lda.out
- Plane-wave, pseudopotential (Qbox 1.49.1)
- Bulk diamond, 2-atom cell, Ecut=120 Ry.
Pseudopotential: Norm-conserving von Barth-Car http://fpmd.ucdavis.edu/potentials/C/C_VBC_LDA-1.0.xml
k-point grid: 8x8x8
XC: LDA
Lattice parameter (fixed): a = 6.74632 a.u. = 3.570 Å
Stress: -16.469 GPa
Input file: vbc_lda.i
Output file: vbc_lda.r
- Plane-wave, pseudopotential (Qbox 1.49.1)
- Bulk diamond, 2-atom cell, Ecut=120 Ry.
Pseudopotential: Norm-conserving HSCV http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml
k-point grid: 8x8x8
XC: PBE
Lattice parameter (fixed): a = 6.74632 a.u. = 3.570 Å
Stress: +1.822 GPa
Input file: diamond_kp8881_120Ry.i
Output file: diamond_kp8881_120Ry.r
- FLAPW (Wien2k)
- Bulk diamond, 2-atom cell
Reference: Haas et al., Phys. Rev. B79 085104 (2009)
k-point grid: 21x21x21
XC: PBE
Lattice parameter (relaxed): a = 3.575 Å
- Plane-wave, pseudopotential (Qbox 1.49.1)
- Bulk diamond, 2-atom cell, Ecut=120 Ry.
Pseudopotential: Norm-conserving HSCV http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml
k-point grid: 8x8x8
XC: PBE
Lattice parameter (relaxed): a = 6.7558 a.u. = 3.575 Å
Input file: relax_kp8881.i
Output file: relax_kp8881.r