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

[tahsin özer]

Dear Quantum Espresso Users

I want to optimize the knitting constant and atomic positions, but I could not do it anyway. I'm running " calculation = 'vc-relax' ". It gives

"

Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP 3
" 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


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/67880422/attachment.html>