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
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Lorenzo Paulatto - Paris
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
