[Pw_forum] PAW pseudopotentials

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[Pw_forum] ld1.x produce different test results between iswitch=2/3

Dear everyone, I am trying to produce a norm-conserving pp of Cu with 3s and 3p included. Regardless of the quality of the pp, I met some problems in the consistency of tests. The input file is atom="Cu" dft="PBE" config="[Ar] 3d10 4s1 4p0" iswitch=3 rlderiv=2.90 eminld=-4.0

[Pw_forum] phonon calculation with dispersion corrections

On Mon, 2014-07-28 at 18:17 +0200, H. Lee wrote: > If the scf calculation included the vdW corrections, does the phonon > calculation automatically (without any command about vdW) include the > vdW correction in the phonon calculation? no: phonon calculations with Grimme correction is not

[Pw_forum] (no subject)

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[Pw_forum] Fwd: generating PDOS is missing for some atoms

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[Pw_forum] fixed magnetization to check stoner criterion

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[Pw_forum] oxygen transport investigation

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[Pw_forum] How to calculate bulk modulus and eigenvalue gap for an orthorhombic LaFeO3

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