Dear Paolo:
Thank you so much for helping. I tried grep -n “stress” Si.rx.out What I got is below: [hongtang@login4 results]$ grep -n "stress" Si.rx.out 1797: entering subroutine stress ... 1799: Message from routine stress: 1800: Meta-GGA and stress not implemented 3128: entering subroutine stress ... 3130: Message from routine stress: 3131: Meta-GGA and stress not implemented 4442: entering subroutine stress ... 4444: Message from routine stress: 4445: Meta-GGA and stress not implemented 5764: entering subroutine stress ... 5766: Message from routine stress: 5767: Meta-GGA and stress not implemented 7555: entering subroutine stress ... 7557: Message from routine stress: 7558: Meta-GGA and stress not implemented It shows MetaGGA and stress not implemented. Maybe this is the problem there. I want to do structure optimization with metagga functional (TPSS here). In VASP, I know the pseudo potentials (pps) of the elements should have “kinetic energy density”. In quantum espresso, I don’t know what should be in the pps. The pps I chose for Si is for tpss, as you can see from the input file. Please explain to me a bit more clear how to fix the problem. I appreciate your helps very much. Hong Tang Temple University Philadelphia, PA 19122 US
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