<div dir="ltr">On Mon, Nov 2, 2015 at 7:32 PM, Sohail Ahmad <span dir="ltr"><<a href="mailto:sohailphysics@yahoo.co.in" target="_blank">sohailphysics@yahoo.co.in</a>></span> wrote:<br><div class="gmail_extra"><div class="gmail_quote"><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Please provide an easy solution<br></blockquote><div><br></div><div>yes sir, at your orders! it works for me, so there is no problem and no need for a solution.<br><br>Too simple? ignore the error: the final result is anyway nonmagnetic.<br><br></div><div>P.<br></div><div><br></div><div><br>---------------------------------------------------------------------------------------------------<br>
<br>
excerpts from output<br>
-------------------------------------------------------------------------------------------------------<br>
total stress (Ry/bohr**3) (kbar) P= -112.69<br>
-0.00076607 -0.00000001 -0.00000001 -112.69 -0.00 -0.00<br>
-0.00000001 -0.00076607 -0.00000001 -0.00 -112.69 -0.00<br>
-0.00000001 -0.00000001 -0.00076607 -0.00 -0.00 -112.69<br>
<br>
Begin final coordinates<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
Sc -0.022419419 -0.022419419 -0.022419419<br>
N 2.272919419 2.272919419 2.272919419<br>
End final coordinates<br>
<br>
<br>
<br>
lsda relaxation : a final configuration with zero<br>
absolute magnetization has been found<br>
<br>
the program is checking if it is really the minimum energy structure<br>
by performing a new scf iteration without any "electronic" history<br>
<br>
Initial potential from superposition of free atoms<br>
<br>
starting charge 15.99756, renormalised to 16.00000<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine diropn (10):<br>
can't open a connected unit<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine diropn (10):<br>
---------------------------------------------------------------------------------------------<br>
input<br>
&control<br>
calculation = 'relax',<br>
restart_mode = 'from_scratch',<br>
prefix = 'ScN2p',<br>
pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo',<br>
outdir = './OUT',<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
etot_conv_thr = 1.0d-5,<br>
forc_conv_thr = 1.0d-4,<br>
/<br>
&system<br>
ibrav = 2, a = 4.591,<br>
nat = 2, ntyp = 2,<br>
ecutwfc = 250,<br>
ecutrho = 1000,<br>
nbnd = 15,<br>
occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,<br>
nspin = 2,<br>
starting_magnetization(1) = 0.1d0,<br>
/<br>
&electrons<br>
mixing_beta = 0.3,<br>
conv_thr = 1.0d-9,<br>
/<br>
&ions<br>
ion_dynamics = 'bfgs',<br>
/<br>
ATOMIC_SPECIES<br>
Sc 44.956 Sc.pw91-nsp-van.UPF<br>
N 14.007 N.pw91-van_ak.UPF<br>
ATOMIC_POSITIONS {angstrom}<br>
Sc 0.000000 0.000000 0.000000<br>
N 2.250500 2.250500 2.250500<br>
K_POINTS AUTOMATIC<br>
8 8 8 1 1 1<br>
<br>
-------------------------------<br>
SOHAIL AHMAD<br>
King Khalid University<br>
Saudi Arabia<br>
<br>
<br>
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</div></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
</div></div>