[QE-users] 'vc-relax', STOP 3

[Lorenzo Paulatto]

On 06/03/18 08:17, tahsin özer wrote:
> 
> Note: The following floating-point exceptions are signalling: 
> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
> STOP 3
> " error.


Dear Tahsin,
the floating-point underflow is not an error, although getting it 
indicates that you did not compile the code with much optimization.

The STOP 3 message is just the very end of the output (hint there are 
more than 3 ways for the code to fail). If you want some useful help you 
would have better provide the entire output, because rerunning your 
input file would take some time.

kind regards


p.s. you also have an inconsistent choice of ecutrho, as you are using 
norm-conserving pseudopotentials this parameter is typically not 
required, but this is not the cause of the error.



> 
> 
>   I will be grateful to you if you can kindly guide us regarding these matters.
> 
> Thanking you,
> Yours sincerely,
> Tahsin
> 
> ****************input file******************************************
> &CONTROL
>   calculation = 'vc-relax',
>   prefix     = 'Para_SbSI',
>   pseudo_dir = './',
>   outdir     = './',
>   tstress    = .true.,
>   tprnfor    = .true.,
>   /
> 
> &SYSTEM
>   ibrav     = 8, !8 Orthorhombic,
>   celldm(1) = 16.09471257417136,!A=8.517A=16.09471257417136Bohr B=10.111 
> C=4.094
>   celldm(2) = 1.18715510156158,!b/a
>   celldm(3) = 0.48068568744863,!c/a
>   nat       = 12,
>   ntyp      = 3,
>   ecutwfc   = 70,
>   ecutrho   = 700,
>   occupations='smearing',
>   smearing='gaussian',
>   degauss=0.04,
>   /
> 
> &ELECTRONS
>      mixing_beta = 0.2,
>   /
> 
> &ions  /
> &cell cell_factor=2.3/
> 
> ATOMIC_SPECIES
>   Sb 121.76     Sb.pbe-hgh.UPF
>   S  32.065     S.pbe-hgh.UPF
>   I  126.90447  I.pbe-hgh.UPF
> 
> ATOMIC_POSITIONS (crystal)
> Sb   0.119000 0.250000 0.124000
> Sb   0.381000 0.750000 0.624000
> Sb   0.881000 0.750000 0.876000
> Sb   0.619000 0.250000 0.376000
> S    0.840000 0.250000 0.050000
> S    0.660000 0.750000 0.550000
> S    0.160000 0.750000 0.950000
> S    0.340000 0.250000 0.450000
> I    0.508000 0.250000 0.828000
> I    0.992000 0.750000 0.328000
> I    0.492000 0.750000 0.172000
> I    0.008000 0.250000 0.672000
> K_POINTS (automatic)
>    4 3 8 1 1 1
> 
> 
> 
> 
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-- 
Lorenzo Paulatto - Paris