[Wien] Regarding workshop

2008-01-08 Thread Santhy Jaiker 
Dear Sir,
 I am interested to attend the Wien2k workshop.  Till there is no 
  announcement,  about the registration details of the workshop.  As a scholar, 
I 
  have to approach different funding agency for travel assistance.With 
short 
  time notice, it is not possible for me to get the fund. Since funding agency 
ask 
  two months time.  This is the situation.  
   
  I think, soon i can see the registration details in Wien2k website.
   
  Thanks  in advance.
   
  Regards,
  Santhy Jaiker
   

   
-
 Save all your chat conversations. Find them online.
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080108/b08c6563/attachment.html

[Wien] error in lapw2

2008-01-08 Thread Stefaan Cottenier 

 It does give out the EFG results. It's so fast because I am just   
 trying a very simple example, Indium. To calculate the EFG, can I   
 just run lapw2 alone or do I need run SCF first? Thank you for your   
 help.

Of course you have to do the scf cycle first. This is like asking: in  
order to wake up in the morning, do I have to fall asleep first? ;-)

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[Wien] Dual Core AMD Opteron(tm) Processor 265 [Wien2k_08.1 Compilation error]

2008-01-08 Thread Stefaan Cottenier 

 I got lots of remarks: 'LOOP WAS VECTORIZED', though. 
That is not an error, just information. Look at the end of 
siteconfig_lapw for which programs have errors, and then look into the 
compile.msg file in the SRC_* directory of that program to see what the 
error really is. Concentrate on lapw1: if you get that one compiled, all 
other should be fine too.

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[Wien] Dual Core AMD Opteron(tm) Processor 265 [Wien2k_08.1 Compilation error]

2008-01-08 Thread Gerhard Fecher 
This remarks just tell which optimization the compiler is doing for you.

Gerhard

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von zubaer [zubaexy at gmail.com]
Gesendet: Montag, 7. Januar 2008 23:09
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Dual Core AMD Opteron(tm) Processor 265 [Wien2k_08.1
Compilation error]

Hi,
I got the following options ok for my compiler.

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -xW
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -xW
current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/9.0/lib/32 -lguide -lpthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/mkl/9.1.023/lib/32 -lmkl_lapack -lmkl_ia32 
-lmkl_lapack -lmkl_ia32
current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas 
-lredist -ltools -lscalapack -lfblacs -lblacs -lmpi

I got lots of remarks: 'LOOP WAS VECTORIZED', though. The file 'how to compile' 
 was useful. However, thanks for all your efforts.
Zubaer


On 1/7/08, zubaer zubaexy at gmail.commailto:zubaexy at gmail.com wrote:
Hi Stefaan,

Thanks for your reply. I tried with the suggestions you gave. However, it was 
hard for me to follow. However, I tried with few but I could not make it work. 
I see errors in compilation. Could you suggest what options I should choose for 
these settings for my machine type:

Machine:  Dual Core AMD Opteron(tm) Processor 265, It is x86_64.

Used settings:
 O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
 L   Linker Flags:   $(FOPT) -L/opt/intel/mkl/9.0/lib/64 -lpthread
 P   Preprocessor flags   '-DParallel'
 R   R_LIB (LAPACK+BLAS): -L/opt/intel/mkl/9.1.023/lib/64 -lmkl_lapack 
-lmkl_64

Thanks in advance.

Zubaer





On Jan 7, 2008 1:43 AM, Stefaan Cottenier  Stefaan.Cottenier at 
fys.kuleuven.bemailto:Stefaan.Cottenier at fys.kuleuven.be wrote:

1) General reply: check http://www.wien2k.at/reg_user/faq/, in
particular http://www.ghfecher.de/html/bandstructure.html

2) More specific: you are probably mixing 32 and 64 bit. You try to
link against a 64 bit library (mkl_lapack64). Make sure that either
you compile with 64 bit options, or link against the 32 bit lapack
(available in ()/mkl/9.0/lib/32)

Stefaan

Quoting zubaer zubaexy at gmail.com mailto:zubaexy at gmail.com :

 Hi,
 I am a new and novice user of WIEN2k. While compilation I found the
 following errors. I checked the files inside the different directories
 listed to contain errors and found a message:

 *ld: skipping incompatible /opt/intel/mkl/9.0/lib/em64t/libmkl_lapack64.so
 when searching for -lmkl_lapack64
 ld: cannot find -lmkl_lapack64*

 Please note that I installed MKL9.0. How could I solve the problem. How
 could I make *-lmkl_lapack64 *available? Seems like I am having a very silly
 error.

 Could anyone help me out.

 Thanks,
 Zubaer
 UIUC, USA


 *Errors:*
 SRC_aim/compile.msg:make[1]: *** [aim] Error 1
 SRC_aim/compile.msg:make: *** [real] Error 2
 SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
 SRC_aim/compile.msg:make: *** [complex] Error 2
 SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
 SRC_filtvec/compile.msg:make: *** [real] Error 2
 SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
 SRC_filtvec/compile.msg:make: *** [complex] Error 2
 SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
 SRC_lapw1/compile.msg:make: *** [real] Error 2
 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
 SRC_lapw1/compile.msg:make: *** [complex] Error 2
 SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
 SRC_lapw2/compile.msg:make: *** [real] Error 2
 SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
 SRC_lapw2/compile.msg:make: *** [complex] Error 2
 SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1
 SRC_lapw7/compile.msg:make: *** [real] Error 2
 SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1
 SRC_lapw7/compile.msg:make: *** [complex] Error 2
 SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
 SRC_lapwdm/compile.msg:make: *** [real] Error 2
 SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
 SRC_lapwdm/compile.msg:make: *** [complex] Error 2
 SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
 SRC_mini/compile.msg:make: *** [mini] Error 1
 SRC_mixer/compile.msg:make: *** [mixer] Error 1
 SRC_pairhess/compile.msg:make: *** [pairhess] Error 1
 SRC_qtl/compile.msg:make: *** [qtl] Error 1
 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1




--
Stefaan Cottenier
Computational Materials Engineering (CME) 
Center for Computational Engineering Science (CCES)
RWTH Aachen University
Mauerstrasse 5
DE-52064 Aachen
Germany

e-mail: stefaan.cottenier at fys.kuleuven.bemailto:stefaan.cottenier at 
fys.kuleuven.be (preferred)
cottenier at ghi.rwth-aachen.de mailto:cottenier at 
ghi.rwth-aachen.de (avoid)


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[Wien] Cohesive energy in Wien2k

2008-01-08 Thread Stefaan Cottenier 

 I wish to calculate cohesive energy of CsCl using FP-LAPW. Can you 
 please guide me about the file which consist it.

See http://www.wien2k.at/reg_user/faq/cohesive.html

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm