[QE-users] Some issues with QE 6.4.1

[Ranasinghe, Jayangani]

Dear developers

I faced two issues with QE.6.4.1 and I am not sure whether this is a result of a bug or installation issue. I am using a remote computer for my calculations. The cases are follows. (Note: I tried both the cases with QE 6.1 and then it runs and completed. So this problem is only with QE6.4.1)

1)
I tried to calculate second order force constant with QE 6.4.1. The calculation is for a ferromagnetic system with SOC. It completed scf.out and ph.in is not running

&inputph
        prefix = 'case',
        outdir = '/project/FM-SOC/esp/tmp',
        ldisp = .true.,
        fildrho = 'fildrho',
        fildvscf = 'fildvscf',
        recover=.true.
        nq1 = 2 , nq2 = 2 , nq3 = 2
/


Error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from phq_readin : error #         1
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



2) Second problem:, the phonon with the following input (this is for epw code) crashed at different different stages of the calculation (1st calculation crashed after case.dyn4, 2nd time it crashed at case.dyn8 etc and one case completed. I am not sure why this happens. The inputs and error are copied below.


--
    &INPUTPH
        prefix = 'case',
        verbosity='high'
        fildyn   = 'case.dyn',
        ldisp    = .true.
        fildvscf = 'dvscf'
        tr2_ph=10e-7,
        alpha_mix=0.3,
        fildrho = 'fildrho',
        nq1 = 6,
        nq2 = 6,
        nq3 = 6,
     /


Error in the slurm output:

PWscf started at: Sat Oct  5 19:01:08 PDT 2019
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Program finished with exit code 0 at: Sat Oct  5 19:02:55 PDT 2019

Can you please let me know possible reasons for this.
I appreciate your support in advance.

Thank you
Jayangani
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191013/79eac62b/attachment.html>