No subject
Wed Jun 15 10:52:01 CEST 2016
computer, Wien2k installation -- or w2web. The slightly boring (?) but
simple shell script may give you a better idea.
On Thu, Jul 10, 2014 at 10:53 AM, Nathaniel Lowell <nl424 at cornell.edu>
wrote:
> Dear WIEN2k team/users,
>
>
>
> I am running the w2web interface of WIEN2k, version 13.1, on
> an ASUS desktop computer. The specifics are:
>
>
>
> Scientific Linux
>
> Release 6.4 (Carbon)
>
> Kernel Linux 2.6.32-431.1.2.el6.x86_6=
4
>
> GNOME 2.28.2
>
>
>
> I=E2=80=99m assisting in research of the synthesis of semi-co=
nducting
> nano-particles for CHESS at Cornell. My ultimate goal with WIEN2k is to
> produce X-ray absorption spectra for three crystals; Roxbyite, Djurleite,
> and Low-Chalcocite.
>
>
>
> My immediate problem is that I cannot get past the =E2=80=9CInitialize
> Calculation=E2=80=9D step for TiC (which is the example with instructions=
given in
> the WIEN2k_13.1 User=E2=80=99s Guide). After making the basic Struct fil=
e as
> instructed, I follow the instructions exactly as they are listed for the
> =E2=80=9Cinitialize calculation=E2=80=9D.
>
>
>
> Everything goes well at first, but I begin to get suspicious
> when I get to =E2=80=9Ccheck TiC.in2_st=E2=80=9D. I see this file:
>
>
>
> =E2=80=9CTOT (TOT,FOR,QTL,EFG,FERMI)
>
> -12.00 16.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
>
> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
>
> 0 0 4 0 4 4 6 0 6 4
>
> 0 0 4 0 4 4 6 0 6 4
>
> 12.00 GMAX
>
> NOFILE FILE/NOFILE write recprlist=E2=80=9D
>
>
>
> I click =E2=80=9Cinitlapw=E2=80=9D and proceed to the next st=
ep, =E2=80=9CPrepare
> input files=E2=80=9D. It then reads =E2=80=9Cin0, in1, in2, inc and inm f=
iles generated=E2=80=9D.
>
>
>
> I then click =E2=80=9Cx kgen=E2=80=9D, and specify 1000 k-poi=
nts (as
> instructed) and execute. The message I receive is:
>
>
>
> =E2=80=9CSegmentation fault
>
> 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> error: command /nfs/chess/sw/WIEN2k/WIEN2k_13-ifort/kgen kgen.def
> failed=E2=80=9D
>
>
>
> Finally, I try to =E2=80=9Cview klist=E2=80=9D and I receive =
a =E2=80=9CSystem Error
> Can=E2=80=99t read file=E2=80=A6.=E2=80=9D
>
>
>
> I=E2=80=99ve tried changing the number of kpoints (although n=
ot
> instructed). I=E2=80=99ve also tried initializing calculations for all th=
ree of my
> Crystals but encounter the same problems at the same exact locations.
>
>
>
> Does anyone have any suggestions or advice?
>
>
>
> Thank you,
>
> Nathaniel Lowell
>
--=20
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
--001a1133b5cc47c21c04fdd920b6
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr">A thought, try via a direct linux shell doing<div>init_lap=
w</div><div><br></div><div>From the sounds of it there is something structu=
rally wrong with your OS, computer, Wien2k installation -- or w2web. The sl=
ightly boring (?) but simple shell script may give you a better idea.</div>
</div><div class=3D"gmail_extra"><br><br><div class=3D"gmail_quote">On Thu,=
Jul 10, 2014 at 10:53 AM, Nathaniel Lowell <span dir=3D"ltr"><<a href=
=3D"mailto:nl424 at cornell.edu" target=3D"_blank">nl424 at cornell.edu</a>></=
span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">
<div>
<div dir=3D"ltr">
<p class=3D"MsoNormal">Dear WIEN2k team/users,</p>
<p class=3D"MsoNormal">=C2=A0</p>
<p class=3D"MsoNormal">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0 I am running the w2web interface of WIEN2k, version 13.1, o=
n an ASUS desktop computer. The specifics are:</p>
<p class=3D"MsoNormal">=C2=A0</p>
<p class=3D"MsoNormal">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0 Scientific Linux</p>
<p class=3D"MsoNormal">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0 Release 6.4 (Carbon)</p>
<p class=3D"MsoNormal">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0 Kernel Linux 2.6.32-431.1.2.el6.x86_64</p>
<p class=3D"MsoNormal">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0 GNOME 2.28.2</p>
<p class=3D"MsoNormal">=C2=A0</p>
<p class=3D"MsoNormal">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0 I=E2=80=99m assisting in research of the synthesis of semi-=
conducting nano-particles for CHESS at Cornell. My ultimate goal with WIEN2=
k is to produce X-ray absorption spectra for three crystals; Roxbyite, Djur=
leite, and Low-Chalcocite.
</p>
<p class=3D"MsoNormal">=C2=A0</p>
<p class=3D"MsoNormal">My immediate problem is that I cannot get past the =
=E2=80=9CInitialize Calculation=E2=80=9D step for TiC (which is the example=
with instructions given in the WIEN2k_13.1 User=E2=80=99s Guide).=C2=A0 Af=
ter making the basic Struct file as instructed, I follow the instructions
exactly as they are listed for the =E2=80=9Cinitialize calculation=E2=80=
=9D. </p>
<p class=3D"MsoNormal">=C2=A0</p>
<p class=3D"MsoNormal">=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0 Everything goes well at first, but I begin to get suspiciou=
s when I get to =E2=80=9Ccheck TiC.in2_st=E2=80=9D. I see this file:</p>
<p class=3D"MsoNormal">=C2=A0</p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=E2=80=9CTOT=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 (TOT,=
FOR,QTL,EFG,FERMI)</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0 -12.00=C2=
=A0=C2=A0 16.00=C2=A0=C2=A0 0.50 0.05=C2=A0 1=C2=A0=C2=A0 EMIN, NE, ESEPERM=
IN, ESEPER0, iqtlsave</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">TETRA=C2=A0=C2=
=A0=C2=A0 0.000=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 (GAUSS,ROOT,TEMP,TETRA,ALL=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0 eval)</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0 0 0=C2=A0=
4 0=C2=A0 4 4=C2=A0 6 0=C2=A0 6 4</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0 0 0=C2=A0=
4 0=C2=A0 4 4=C2=A0 6 0=C2=A0 6 4</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A012.00=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 GMAX</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">NOFILE=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 FILE/NOFILE=C2=A0 write recprlist=E2=80=
=9D</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0</span></p=
>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 I click =E2=80=9Cinitla=
pw=E2=80=9D and proceed to the next step, =E2=80=9CPrepare input files=E2=
=80=9D. It then reads =E2=80=9Cin0, in1, in2, inc and inm files generated=
=E2=80=9D.</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0</span></p=
>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 I then click =E2=80=9Cx=
kgen=E2=80=9D, and specify 1000 k-points (as instructed) and execute. The =
message I receive is:</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0</span></p=
>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=E2=80=9CSegment=
ation fault</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">0.000u 0.001s 0:=
00.00 0.0%=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0+0k=
0+0io 0pf+0w</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">error: command=
=C2=A0=C2=A0 /nfs/chess/sw/WIEN2k/WIEN2k_13-ifort/kgen kgen.def=C2=A0=C2=A0=
failed=E2=80=9D</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0</span></p=
>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Finally, I try to =E2=
=80=9Cview klist=E2=80=9D and I receive a =E2=80=9CSystem Error Can=E2=80=
=99t read file=E2=80=A6.=E2=80=9D</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0</span></p=
>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 I=E2=80=99ve tried chan=
ging the number of kpoints (although not instructed). I=E2=80=99ve also tri=
ed initializing calculations for all three of my Crystals but encounter the=
same problems at the same exact
locations.</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0</span></p=
>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">Does anyone have=
any suggestions or advice?</span></p>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">=C2=A0</span></p=
>
<p class=3D"MsoNormal"><span style=3D"color:rgb(26,26,26)">Thank you,</span=
></p>
<p class=3D"MsoNormal">Nathaniel Lowell</p>
</div>
</div>
</blockquote></div><br><br clear=3D"all"><div><br></div>-- <br>Professor La=
urence Marks<br>Department of Materials Science and Engineering<br>Northwes=
tern University<br><a href=3D"http://www.numis.northwestern.edu" target=3D"=
_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has=
seen, and to think what nobody else has thought"<br>Albert Szent-Gyor=
gi
</div>
--001a1133b5cc47c21c04fdd920b6--
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