New answers tagged quantum-espresso
3
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How can I fix wrong number of k-points error in Qantum ESPRESSO while running pw2wannier90.x?
The problem is in either your seedname.win or your pw2wan.in file, actually. The hint is in the error message: pw2wannier90 ...
- 1,116
2
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Why do my phonons look so bad?
Phonon dispersion basically depends on atomic positions, lattice constant (overall system structure). When you run DFT, you do relax and vc relax and you get equilibrium structure finally. That means, ...
- 935
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Overcoming forces and pressure in SCF step for relaxed slab system
First, you should know what you are doing. Just because a Quantum Espresso calculation has completed does not guarantee that the simulation you performed is physically accurate.
Second, in the vc-...
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