[QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

[Terry Frankcombe]

To get rid of the underflow flag output (which is essentially a debugging output) compile with -ffpe-summary=none

See https://gcc.gnu.org/onlinedocs/gfortran/Debugging-Options.html


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of tanghong992 at outlook.com <tanghong992 at gmail.com>
Sent: Tuesday, 24 August 2021 2:18 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>; p.giannozzi at gmail.com <p.giannozzi at gmail.com>
Subject: Re: [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors




Dear Paolo,

Thank you for heping.

I found the problems. Gcc4.8 is not good for compiling QE 6.8. It will meet some errors.

1 .    I used gcc 10.2 to re-compiled  mpi/openmp

2.    I use gcc 10.2 to compiled libxc,

3.    I use gcc 10.2 and intel mkl libs to compile QE6.8 (with libxc)

Then QE6.8 looks good.

However, when I use SCAN via “           input_dft =    “  wth SCAN pseudopotential,  it will have “ Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG”      in the end.   But the calculations are correct.

However, if I use PBE or TPSS (with PBE pseudopotential  or tpss pps), it is pretty good, has no such “Note”.



Is there any way I can go around this issue?



Thank you very much.



Best,

Hong












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