No subject
Wed Jul 6 14:13:09 CEST 2005
first cycle, in lapw1 -dn.=20
Sergio, check the dnlapw1.error, case.output1dn and case.scf1dn files. =
Error messages can be found there, and without this information it is =
rather difficult to help.
Antoine Villesuzanne
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
USA
Tel (+1) 919-515-8919
----- Original Message -----=20
From: saeid jalali=20
To: wien at zeus.theochem.tuwien.ac.at=20
Sent: Thursday, February 03, 2005 5:07 PM
Subject: Re: [Wien] error in FSM calculation
Would you answering the following question help us to think better?
Why does one expect to be well converged the program for any imposed =
fixed spin moments?
Your,
Saeid Jalali.
PS: Does it stop at first cycle or higher cycles?
"Sergio L. Palacios Diaz" <sergio at pinon.ccu.uniovi.es> wrote:
Hi Wien2k community !!
I am running a FSM calculation for Fe50Cu50. The lattice parameters =
are
a=3Db=3D2.4324473, c=3D3.44 (angstroms) and the space group is =
P4/mmm.
When I perform the FSM calculation from m=3D0.1 to m=3D4.0 with a =
step of
0.1 the calculation stops for the m=3D0.1 value. However I get =
results for
all the other values of the magnetic moment.
Also, if I employ different values of the lattice parameters, =
sometimes
the calculation stops at different values of the magnetic moment. =
For
example, for c=3D3.43 angstroms (with proper changes in a=3Db), the =
FSM only
gets values from m=3D0.1 to m=3D0.9 and if c=3D3.45 angstroms is =
used then the
calculation runs well from m=3D0.1 to m=3D3.5.
The error message is always the same, i.e.
start (Wed Feb 2 00:32:58 CET 2005) with lapw0 (200/20 to go)
> lapw0 (00:32:58) 4.670u 0.010s 0:09.73 48.0% 0+0k 0+! 0io 264pf+0w
> lapw1 -up (00:33:08) 13.560u 0.810s 0:29.85 48.1% 0+0k 0+0io =
313pf+0w
> lapw2 -up (00:33:38) 8.990u 0.140s 0:19.18 47.6% 0+0k 0+0io =
284pf+0w
> stop error
This really puzzles me. Can anyone help me to fix this problem ?
Best regards.
--=20
Dr. Sergio L. Palacios
Profesor Titular de F=EDsica Aplicada
Dpto. de F=EDsica--Facultad de Ciencias
Universidad dde Oviedo
C/ Calvo Sotelo s/n
Oviedo 33007
Spain
Phone: +34 98 5 10 28 48
Fax: +34 98 5 10 33 24
e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------------------------------------------------------------------=
-----
Do you Yahoo!?
Yahoo! Mail - You care about security. So do we.
------=_NextPart_000_0099_01C50A16.8E092750
Content-Type: text/html;
charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=3DContent-Type content=3D"text/html; =
charset=3Diso-8859-1">
<META content=3D"MSHTML 6.00.2900.2523" name=3DGENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=3D#ffffff>
<DIV>From what is given, this is not a convergence problem ; it occurs =
in the=20
first cycle, in lapw1 -dn. </DIV>
<DIV>Sergio, check the dnlapw1.error, case.output1dn and case.scf1dn =
files.=20
Error messages can be found there, and without this information it is =
rather=20
difficult to help.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Antoine Villesuzanne<BR>Department of Chemistry<BR>North Carolina =
State=20
University<BR>Raleigh, NC 27695-8204<BR>USA<BR>Tel (+1) =
919-515-8919</DIV>
<BLOCKQUOTE=20
style=3D"PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; =
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style=3D"FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV=20
style=3D"BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: =
black"><B>From:</B>=20
<A title=3Ds_jalali_a at yahoo.com =
href=3D"mailto:s_jalali_a at yahoo.com">saeid=20
jalali</A> </DIV>
<DIV style=3D"FONT: 10pt arial"><B>To:</B> <A=20
title=3Dwien at zeus.theochem.tuwien.ac.at=20
=
href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.theochem.tuwien=
.ac.at</A>=20
</DIV>
<DIV style=3D"FONT: 10pt arial"><B>Sent:</B> Thursday, February 03, =
2005 5:07=20
PM</DIV>
<DIV style=3D"FONT: 10pt arial"><B>Subject:</B> Re: [Wien] error in =
FSM=20
calculation</DIV>
<DIV><BR></DIV>
<DIV>
<DIV>
<DIV>Would you answering the following question help us to =
think=20
better?</DIV>
<DIV>Why does one expect to be well converged the program for any =
imposed=20
fixed spin moments?<BR></DIV>
<DIV> </DIV>
<DIV>Your,</DIV>
<DIV>Saeid Jalali.</DIV>
<DIV>PS: Does it stop at first cycle or higher cycles?</DIV>
<DIV> </DIV>
<DIV><BR><B><I>"Sergio L. Palacios Diaz" <<A=20
=
href=3D"mailto:sergio at pinon.ccu.uniovi.es">sergio at pinon.ccu.uniovi.es</A>=
></I></B>=20
wrote:</DIV>
<BLOCKQUOTE class=3Dreplbq=20
style=3D"PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px =
solid">Hi=20
Wien2k community !!<BR><BR>I am running a FSM calculation for =
Fe50Cu50. The=20
lattice parameters are<BR>a=3Db=3D2.4324473, c=3D3.44 (angstroms) =
and the space=20
group is P4/mmm.<BR>When I perform the FSM calculation from m=3D0.1 =
to m=3D4.0=20
with a step of<BR>0.1 the calculation stops for the m=3D0.1 value. =
However I=20
get results for<BR>all the other values of the magnetic =
moment.<BR>Also, if=20
I employ different values of the lattice parameters, =
sometimes<BR>the=20
calculation stops at different values of the magnetic moment.=20
For<BR>example, for c=3D3.43 angstroms (with proper changes in =
a=3Db), the FSM=20
only<BR>gets values from m=3D0.1 to m=3D0.9 and if c=3D3.45 =
angstroms is used then=20
the<BR>calculation runs well from m=3D0.1 to m=3D3.5.<BR>The error =
message is=20
always the same, i.e.<BR><BR>start (Wed Feb 2 00:32:58 CET 2005) =
with lapw0=20
(200/20 to go)<BR>> lapw0 (00:32:58) 4.670u 0.010s 0:09.73 48.0% =
0+0k 0+!=20
0io 264pf+0w<BR>> lapw1 -up (00:33:08) 13.560u 0.810s 0:29.85 =
48.1% 0+0k=20
0+0io 313pf+0w<BR>> lapw2 -up (00:33:38) 8.990u 0.140s 0:19.18 =
47.6% 0+0k=20
0+0io 284pf+0w<BR><BR>> stop error<BR><BR><BR>This really puzzles =
me. Can=20
anyone help me to fix this problem ?<BR><BR>Best regards.<BR>-- =
<BR>Dr.=20
Sergio L. Palacios<BR>Profesor Titular de F=EDsica Aplicada<BR>Dpto. =
de=20
F=EDsica--Facultad de Ciencias<BR>Universidad dde Oviedo<BR>C/ Calvo =
Sotelo=20
s/n<BR>Oviedo 33007<BR>Spain<BR>Phone: +34 98 5 10 28 48<BR>Fax: +34 =
98 5 10=20
33 24<BR>e-mail: sergio at pinon.ccu.uniovi.es;=20
=
slpalacios at uniovi.es<BR><BR>_____________________________________________=
__<BR>Wien=20
mailing=20
=
list<BR>Wien at zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac=
.at/mailman/listinfo/wien<BR></BLOCKQUOTE></DIV></DIV>
<P>
<HR SIZE=3D1>
Do you Yahoo!?<BR><A=20
=
href=3D"http://us.rd.yahoo.com/mail_us/taglines/security/*http://promotio=
ns.yahoo.com/new_mail/static/protection.html">Yahoo!=20
Mail</A> - You care about security. So do =
we.</BLOCKQUOTE></BODY></HTML>
------=_NextPart_000_0099_01C50A16.8E092750--
More information about the Wien
mailing list