pwscf
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========= WANNIER90 ========= The Maximally-Localised Generalised Wannier Functions Code This directory containes the subroutines for post-processing a pwscf calculation for use with Wannier90. In general, the releases of quantum-espresso and those of Wannier90 are out of sync. Therefore, we provide here a copy of the post-processing routine that is compatible with this release of Wannier90 and a particular release of quantum-espresso. ==== v6.0 ==== ************************************************************************ ** NOTE! this works only for Quantum ESPRESSO * ** version 6.0 * ** Later versions v6.x.x should have the most up-to-date version * ** of pw2wannier90.f90 already included in the Quantum ESPRESSO * ** distribution. * ************************************************************************ This file also includes the new features added in Wannier90 2.1 related to symmetry-adapted Wannier functions. Within the sub-directory v6.0 you will find the file pw2wannier90.f90 Copy pw2wannier90.f90 to the PP/src directory of the quantum ESPRESSO distribution, replacing the file of the same name that is already there. Then you should compile pw2wannier90.x as normal. ====== v5.1.x ====== The Quantum ESPRESSO releases of version 5.1.x already contain the most up-to-date version of pw2wannier90.x. No special action is needed. ====== v5.0.x ====== ************************************************************************ ** NOTE! this works only for Quantum ESPRESSO * ** versions 5.0.0, 5.0.1, 5.0.2 and 5.0.3. * ** From version 5.1.0, the most up-to-date version of pw2wannier90.f90 * ** is already included in the Quantum ESPRESSO distribution. * ************************************************************************ This file also includes the new features required by some modules added in Wannier90 2.0, like spinor-projections, and the evaluation of the matrix elements needed for the calculation of spin and orbital magnetization. Within the sub-directory v5.0 you will find the file pw2wannier90.f90 Copy pw2wannier90.f90 to the PP/src directory of the quantum ESPRESSO distribution, replacing the file of the same name that is already there. Then you should compile pw2wannier90.x as normal. =================== versions before 5.0 =================== Within, e.g., the sub-directory v3.2.3 you will find two files: 1. pw2wannier90.f90 should be copied to the "PP" directory of v3.2.3 of the quantum-espresso distribution, replacing the file of the same name that is already there, 2. wannier.f90 that should be copied to the "Modules" directory of v3.2.3 of the quantum-espresso distribution, replacing the file of the same name that is already there. (note after v5.0 this wannier.f90 is not needed or present) Then you should compile pw2wannier90.x as normal.