<div dir="ltr"><div>STOP 3 means convergence not achieved in structural optimization:<br><br> !! * 0: completed successfully<br> !! * 1: an error has occurred (value returned by the errore() routine)<br> !! * 2: scf convergence error<br> !! * 3: ion convergence error<br> !! * 255: exit due to user request, or signal trapped,<br> !! or time > max_seconds<br><br></div>(in the header of run_pwscf.f90)<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 6, 2018 at 9:45 AM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">On 06/03/18 08:17, tahsin özer wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL<br>
STOP 3<br>
" error.<br>
</blockquote>
<br>
<br></span>
Dear Tahsin,<br>
the floating-point underflow is not an error, although getting it indicates that you did not compile the code with much optimization.<br>
<br>
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.<br>
<br>
kind regards<br>
<br>
<br>
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.<br>
<br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<br>
<br>
I will be grateful to you if you can kindly guide us regarding these matters.<br>
<br>
Thanking you,<br>
Yours sincerely,<br>
Tahsin<br>
<br>
****************input file**************************<wbr>****************<br>
&CONTROL<br>
calculation = 'vc-relax',<br>
prefix = 'Para_SbSI',<br>
pseudo_dir = './',<br>
outdir = './',<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 8, !8 Orthorhombic,<br>
celldm(1) = 16.09471257417136,!A=8.517A=16<wbr>.09471257417136Bohr B=10.111 C=4.094<br>
celldm(2) = 1.18715510156158,!b/a<br>
celldm(3) = 0.48068568744863,!c/a<br>
nat = 12,<br>
ntyp = 3,<br>
ecutwfc = 70,<br>
ecutrho = 700,<br>
occupations='smearing',<br>
smearing='gaussian',<br>
degauss=0.04,<br>
/<br>
<br>
&ELECTRONS<br>
mixing_beta = 0.2,<br>
/<br>
<br>
&ions /<br>
&cell cell_factor=2.3/<br>
<br>
ATOMIC_SPECIES<br>
Sb 121.76 Sb.pbe-hgh.UPF<br>
S 32.065 S.pbe-hgh.UPF<br>
I 126.90447 I.pbe-hgh.UPF<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Sb 0.119000 0.250000 0.124000<br>
Sb 0.381000 0.750000 0.624000<br>
Sb 0.881000 0.750000 0.876000<br>
Sb 0.619000 0.250000 0.376000<br>
S 0.840000 0.250000 0.050000<br>
S 0.660000 0.750000 0.550000<br>
S 0.160000 0.750000 0.950000<br>
S 0.340000 0.250000 0.450000<br>
I 0.508000 0.250000 0.828000<br>
I 0.992000 0.750000 0.328000<br>
I 0.492000 0.750000 0.172000<br>
I 0.008000 0.250000 0.672000<br>
K_POINTS (automatic)<br>
4 3 8 1 1 1<br>
<br>
<br>
<br>
<br></div></div>
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</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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