[Pw_forum] How to set periodic boundary condition

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[Pw_forum] How to set periodic boundary condition

The code enforce periodic boundary condition automatically so there must be something wrong in your input. how are oriented your unit cell lattice vectors in space ? are they compatible with the atomic coordinates you give ? have you visualized your cell using some visualization tool (like XCrysD

[Pw_forum] How to set periodic boundary condition

> Pt 0.80100 1.38700 -0.0 1 1 1 > > Pt 0.80100 4.16200 -0.0 1 1 1 > > Pt 320400 -0.0 -0.0 1 1 1 > This x coordinate seems quite strange to me. Andrea