| 82Pb | Lead |
PbsrlLDA01.01
parameter file report file PSP files: ABINIT QE PLOTS: wavefunctions electron density ionic psp (download all) return to table >> |
BASIC INFO: 6s2 6p0 5d10 1.85 2.00 2.00 bohr Cutoff: 50 Ry Perdew-Zunger LDA scalar relativistic generate my PSP
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Current rating: rate and comment! |
TESTS: Pb dimer Energy vs. bondlength (download) Pb (FCC lattice) Energy vs. volume (download) Equilibrium lattice constant(s): a = Å (% error) Bulk modulus: GPa (% error) QE input output files all electron values
PbO (Litharge: P4/nmm) Energy vs. volume (download) Equilibrium lattice constant(s): a = Å (% error) c = Å (% error) Bulk modulus: GPa (% error) ABINIT input output files QE input output files all electron values
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SELECTED PUBLICATIONS:
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DFT+U
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PbsrlGGA01.01
parameter file report file PSP files: ABINIT QE PLOTS: wavefunctions electron density ionic psp (download all) return to table >> |
BASIC INFO: 6s2 6p0 5d10 1.85 2.00 2.00 bohr Cutoff: 50 Ry Perdew-Burke-Ernzerhof GGA scalar relativistic generate my PSP
|
Current rating: rate and comment! |
TESTS: Pb dimer Energy vs. bondlength (download) Pb (FCC lattice) Energy vs. volume (download) Equilibrium lattice constant(s): a = Å (% error) Bulk modulus: GPa (% error) ABINIT input output files QE input output files all electron values
PbO (Litharge: P4/nmm) Energy vs. volume (download) Equilibrium lattice constant(s): a = Å (% error) c = Å (% error) Bulk modulus: GPa (% error) ABINIT input output files QE input output files all electron values
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SELECTED PUBLICATIONS:
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DFT+U
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PbsrlGGA02.01
parameter file report file PSP files: ABINIT QE PLOTS: wavefunctions electron density ionic psp (download all) return to table >> |
BASIC INFO: 6s2 6p0 5d10 1.85 2.00 2.00 bohr Cutoff: 50 Ry Perdew-Burke-Ernzerhof Sol GGA scalar relativistic generate my PSP
|
Current rating: rate and comment! |
TESTS: Pb dimer Energy vs. bondlength (download) Pb (FCC lattice) Energy vs. volume (download) Equilibrium lattice constant(s): a = Å (% error) Bulk modulus: GPa (% error) ABINIT input output files QE input output files all electron values
PbO (Litharge: P4/nmm) Energy vs. volume (download) Equilibrium lattice constant(s): a = Å (% error) c = Å (% error) Bulk modulus: GPa (% error) ABINIT input output files QE input output files all electron values
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SELECTED PUBLICATIONS:
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DFT+U
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