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General Questions and Answers / Reading QE Output PW.x
« on: December 13, 2016, 15:41 »
Hello,
Very simple question, but perhaps I am doing something wrong with VNL. I have done a series of geometry optimisations and am trying to visualise the output structures in VNL from the *.out file (from pw.x). However, the coordinates read by VNL are very wrong, and the corresponding structure that is shown is incorrect. I have checked in a few other programmes, and done by hand, and the optimised structure (nor any of the intermediate/initial structures) are as shown in VNL.
Any help would be greatly appreciated. I attach here the output geometry, and that produced by VNL for one case.
Many thanks!
Adam
Very simple question, but perhaps I am doing something wrong with VNL. I have done a series of geometry optimisations and am trying to visualise the output structures in VNL from the *.out file (from pw.x). However, the coordinates read by VNL are very wrong, and the corresponding structure that is shown is incorrect. I have checked in a few other programmes, and done by hand, and the optimised structure (nor any of the intermediate/initial structures) are as shown in VNL.
Any help would be greatly appreciated. I attach here the output geometry, and that produced by VNL for one case.
Many thanks!
Adam