[Wien] Problems observed in run scf cycles

2012-02-10 Thread Madhav Ghimire 
 was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120210/41534ee5/attachment.htm

[Wien] hex2rhomb

2012-02-10 Thread ben amara imen 
Hello,


I am trying to determine the structure band of a crystal with a
rhombohedral structure. The atomic positions, which i have, are only given
for the hexagonal structure. I have followed all instructions, which are
mentioned in the guide, for lattice parameters and i have convert the
hexagonal atomic positions by ? x hex2rhomb?. But the code doesn?t accept
these new positions and again ask me to convert them in rhombohedral atomic
positions.

What can i do? Can you help me please and Thanks in advance.
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120210/9991557e/attachment-0001.htm

[Wien] lapwso crash

2012-02-10 Thread Nilton 
Dear Gavin,
thanks a lot for the clues. I will to try.
Nilton

2012/2/10 Gavin Abo gsabo at crimson.ua.edu

  Dear Nilton,

 The following steps might be useful:

 (1) You reported that you are using Update 2 of composer xe 2011. I would
 suggested trying Update 3, since there seems to be a lot of success with
 this compiler version.  If the error goes away with your compiler settings,
 then you will know that the cause is coming from the compiler.

 It seems users are running into SIGSEGV errors during runtime with
 composer xe 2011 versions. Furthermore, this problem seems particular to
 systems with Intel Xeon processors (and maybe only those that are x64).
 Falling back on Update 3 or an ifort 11 usually provided a solution.

 (2) If you add -g your compiler options, it might give more details on
 the cause of the SIGSEGV error.

 (3) The links below list some causes and troubleshooting tips for SIGSEGV
 errors.

 http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html

 http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/

 Hope this helps,

 Gavin


 On 2/9/2012 2:36 PM, Nilton wrote:

 Dear Peter,

 I dont think so. I have used case.inso generated by initso_lapw. See below
 his content.

 WFFIL
 4  0  0 llmax,ipr,kpot
 -10  1.5Emin, Emax
 0 0 1   h,k,l (direction of magnetization)
  0   number of atoms with RLO
 0  0 number of atoms without SO, atomnumbers





 --
 Nilton S. Dantas
 Universidade Estadual de Feira de Santana
 Departamento de Ci?ncias Exatas
 ?rea de Inform?tica
 Av. Transnordestina, S/N, Bairro Novo Horizonte
 CEP 44036900 - Feira de Santana, Bahia, Brasil
 Tel./Fax +55 75 31618086
 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal



 ___
 Wien mailing listWien at 
 zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Nilton S. Dantas
Universidade Estadual de Feira de Santana
Departamento de Ci?ncias Exatas
?rea de Inform?tica
Av. Transnordestina, S/N, Bairro Novo Horizonte
CEP 44036900 - Feira de Santana, Bahia, Brasil
Tel./Fax +55 75 31618086
http://www2.ecomp.uefs.br/ http://www.uefs.br/portal
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120210/f906c8b9/attachment.htm