[Wien] RE: Wien Digest, Vol 12, Issue 2
Belkadi Amina
amina_belkadi2003 at yahoo.fr
Wed Apr 12 16:07:44 CEST 2006
Dear users:
I use wien2K and I need to calculate the elastic
constant but the problem is how to do it and what is
the comand used???
I have a wurtzite structure
Furthermore, from the subroutine "setelast.f" it seems
as though Wien2k sees a relationship between the
elastic constants and density of states. Is this
correct?
Thank you.
B.Amina
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> Today's Topics:
>
> 1. (no subject) ( ?? )
> 2. Re: (no subject) (Gerhard H Fecher)
> 3. runafm_lapw and runsp_lapw (Nandan Tandon)
> 4. Re: (no subject) (Michael Gurnett)
> 5. How to resolve the large charge fluctuation
> problem in
> heterojunction calculation (liyh)
> 6. error with lapwdmpara (Khuong P. Ong)
> 7. Re: How to resolve the large charge
> fluctuation problem in
> heterojunction calculation (Peter Blaha)
> 8. Re: runafm_lapw and runsp_lapw (Peter Blaha)
> 9. error in Xdstar (Amin Babazadeh)
> 10. Re: runafm_lapw and runsp_lapw (Nandan Tandon)
> 11. Re: runafm_lapw and runsp_lapw (Peter Blaha)
> 12. Re: error in Xdstar (Saeid Jalali)
> 13. Re:[WIEN](no subject) ( ?? )
> 14. Re: Re: [Wien] How to resolve the large charge
> fluctuation
> problem inheterojunction calculation (liyh)
> 15. question on the mini program (Lyudmila
> Dobysheva)
> 16. Re: runafm_lapw and runsp_lapw (Nandan Tandon)
> 17. Re: question on the mini program (L. D. Marks)
> 18. Re: error with lapwdmpara (Peter Blaha)
> 19. Lapw1.error! (Salameh Ahmad)
> 20. Re: Re: [Wien] How to resolve the large charge
> fluctuation
> problem inheterojunction calculation (Peter
> Blaha)
> 21. Re: How to resolve the large charge
> fluctuation problem
> inheterojunction calculation (Lyudmila
> Dobysheva)
> 22. k-points parallel (stargmoon)
> 23. Re: k-points parallel (Joachim Luitz)
> 24. Re: error in Xdstar (Amin Babazadeh)
> 25. question about high-lying states (Kejin.Zhou)
> 26. Re: k-points parallel (stargmoon)
> 27. errors in lapw2 and tetra-up (BARAILLE
> Isabelle)
> 28. Re: errors in lapw2 and tetra-up (Stefaan
> Cottenier)
> 29. Re: qtl (Peter Blaha)
> 30. Re: how to set supercell of Cmmm structure for
> MnF2 (Peter Blaha)
> 31. Re: question about high-lying states (Peter
> Blaha)
> 32. Handling of some files (Ulrich Ke?ler)
> 33. Re: Handling of some files (Peter Blaha)
> 34. Re: Handling of some files (Ulrich Ke?ler)
>
>
>
----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 4 Apr 2006 19:25:58 +0800 (CST)
> From: " ?? " <baiyu1982 at ss.buaa.edu.cn>
> Subject: [Wien] (no subject)
> To: wien at zeus.theochem.tuwien.ac.at
> Message-ID:
> <20060404112558.C51C237F09 at mx2.buaa.edu.cn>
> Content-Type: text/plain; charset="gb2312"
>
> Dear users:
>
> I am running wien2K(2005) on a machine with two
> Intel Xeon chips and with operating system Fedora
> Core 4, fortran compiler Intel_fc_9.0 and math
> libraries Intel MKL 8.0.2.
>
> Some of my siteconfig_lapw settings are listed
> below:
> Current system is:generic
> Fortran compiler:ifort
> c compiler:cc
> Compiler options:-FR -w -mpl -prec_div -pad -ip
> -DINTEL_VML -O3 -axP
> Linker flag:-L/opt/intel/mkl/9.0/lib/ -i-static
> -lguide_stats -lsvml -lpthread
> Preprocessor flags:'DParallel'
> R_LIB:-L/opt/intel/mkl/8.0.2/lib.em64t
> -lmkl_lapack -lmkl_em64t -lguide -lpthread
>
> My compile problem is that when compiling some
> program such as lapw1,lapw2,etc, there are always
> mistakes that saying libmkl_lapack.a and
> libmkl_em64t.a are not read symbols.How can I solve
> this problem.
>
> Actually, when I use the lib 32 of Intel MKL
> instead of em64t lib, I can also comiple the
> program. However, when I doing caculation, my
> computer only use half of its power, when one cpu is
> running, the other is idle, they hardly work
> together. I think it is beccause I have no use the
> right library during compiling the WIEN. What's your
> opinion?
>
> Thank you.
>
> ------------------------------
>
> Message: 2
> Date: Tue, 4 Apr 2006 13:24:01 +0200
> From: Gerhard H Fecher <fecher at uni-mainz.de>
> Subject: Re: [Wien] (no subject)
> To: A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at>
> Message-ID: <200604041324.01317.fecher at uni-mainz.de>
> Content-Type: text/plain; charset="utf-8"
>
> /lib.em64t : is that a typo ?
> the path to mkl should be /lib/em64t
>
> I use otherwise the same options like you give below
> on a Dual Xeon machine
> and it works fine (only other difference : I use -xP
> instead of -axP).
>
> Probaly you have to set OMP_NUMTHREADS=2 (see Intel
> manual) to tell mkl it
> should use two threads.
> Parts that do not use mkl will use only one
> processor. To use both processors
> you have to use the compiler option for parallel
> compilation, however, I
> never checked if that improves speed.
>
> If you like to run two Wien jops in parallel on a
> Dual Xeon machine, then
> OMP_NUMTHREADS=1 may be faster, depending on the
> problem. That means two
> identical lapw1 runs (Peters test case) are faster
> in parallel with 1 thread
> each than two sequential runs with 2 threads each.
> Principally you may use on a DUAL Xeon 4 threads
> what will make use of the
> hyperthreading (2 real times two virtual
> processores), however, it will not
> increase speed.
>
> Am Dienstag, 4. April 2006 13:25 schrieb
白宇:
> > Dear users:
> >
> > I am running wien2K(2005) on a machine with two
> Intel Xeon chips and with
> operating system Fedora Core 4, fortran compiler
> Intel_fc_9.0 and math
> > libraries Intel MKL 8.0.2.
> >
> > Some of my siteconfig_lapw settings are listed
> below:
> > Current system is:generic
> > Fortran compiler:ifort
> > c compiler:cc
> > Compiler options:-FR -w -mpl -prec_div -pad -ip
> -DINTEL_VML -O3 -axP
> > Linker flag:-L/opt/intel/mkl/9.0/lib/ -i-static
> -lguide_stats -lsvml
> -lpthread
> > Preprocessor flags:'DParallel'
> > R_LIB:-L/opt/intel/mkl/8.0.2/lib.em64t
> -lmkl_lapack -lmkl_em64t -lguide
> -lpthread
> >
> > My compile problem is that when compiling some
> program such as
> lapw1,lapw2,etc, there are always mistakes that
> saying libmkl_lapack.a and
> libmkl_em64t.a are not read symbols.How can I solve
> this problem.
> >
> > Actually, when I use the lib 32 of Intel MKL
> instead of em64t lib, I can
> also comiple the program. However, when I doing
> caculation, my computer only
> use half of its power, when one cpu is running, the
> other is idle, they
> hardly work together. I think it is beccause I have
> no
=== message truncated ===
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