[Wien] Parallel calculation with Dual Quad Core Processors

Do you use the serial or the parallel version of the MKL ? The MKL that is used for matrix operations is internally parllelized, the behaviour is usually controlled by the environment variables OMP_NUM_THREADS or MKL_NUM_THREADS as well as some other MKL rlated ones (check the MKL manual). The us

[Wien] pure d-orbital component

In case you wonder that there is no t2g state: Pnma has only twofold rotational axes (+inversion + 3 mirrorplanes), and the point group of Gamma (D2h) has no triply degenerate irreducible representation. the three dxy, dxz, dyz basis functions belong to the representations b1g, b2g, b3g, respecti

[Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k

ions (you don't need "all" possible variations). Even with medium sized supercells one can already learn a lot about tendencies for clustering, Gerhard Fecher schrieb: > First a question, how is the bandstructure defined in a random alloy when the > infinite periodicity i

[Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k

First a question, how is the bandstructure defined in a random alloy when the infinite periodicity is lost ? To specify 60 % of the sites to be occupied by A, you need a supercell say with 100 atoms and to set 60 of the sites by A and 40 by B atoms (always one atom no fraction !) this you have

[Wien] Compilation problem latest ifort/mkl/Ubuntu

Check if the libraries are realy in the path that you give in the options and that they fit youre bash.rc settings try something like (use the path were you have the libraries): current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -DINTEL_VML -xHost -O3 -m64 -ip -traceback current:LDFLAGS:-L/opt/inte

[Wien] Compilation problem latest ifort/mkl/Ubuntu

The professional version of 11.1 that includes the MKL works well and is fast, I do not have any problems in compiling or running Wien2k (9.2 or older) however, I figured out that it is sometimes very helpful to read the release notes and the manuals. Ciao Gerhard ===

[Wien] Compilation problem latest ifort/mkl/Ubuntu

Some rule about the linking were changed wit the latest Intel compilers and MKL, Please go to the webpage http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ this page will tell you the correct linking options for the mkl. Ciao Gerhard Dr.

[Wien] Eigenvectors

I have some short questions: I am looking for the eigenvalues and eigenvectors at the high symmetry points. using WFPRI in case.in1 produces an ASCII case.vec file in addition to the binary case.vector that contains the eigenvalues and eigenvectors. How are the eigenvectors organized ? (Note:

[Wien] Installation problem on RHEL3

If Wien2k wants to link to the 64 bit version of the MKL then you told site_config to do so. Check the lines with LDFLAGS and RLIBS, there you should give the path to the 32 bit libraries. The path where the libraries are starts with -L/wherever/youre/libraries/are followed by the libraries to b

[Wien] Heusler Alloy Fe2CrSn_Atomic Position

For the 2 structures below, the result should be the same. as in space group 216 the change of the atoms in positions 4a, 4b with those on 4c,4d results in the same symmetry (all positions have Td symmetry) Occupying 4a,4b or 4c,4d (like you gave below) with the same species will always result i

[Wien] failed compilation wien2k

download the latest Version of the Intel professional compiler, it includes both compiler and mkl be sure that youre operating system is installed in the 64bit Verison otherwise, the Intel installer will not install the em64t Version of the mkl (as it would not make sense) and you have to use the

[Wien] lapw2 SIGSEV (9.1)

pecific details of the OS (and these things are never standard) many parameters such as stack-size limits, LD_LIBRARY_PATHS and other environmental variables are not inherited from the calling shell. On Fri, Aug 7, 2009 at 6:39 AM, Gerhard Fecher wrote: > The answer of Intel is found in all

[Wien] Segmentation faults (dstart/lapw2/maybe elsewhere)

NO ! Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.a

[Wien] lapw2 SIGSEV (9.1)

The answer of Intel is found in all release notes of the Fortran Compilers 8.0 and higher: ... On Linux also note that many 32bit Linux distributions ship with a pthread static library ibpthread.a) that at runtime will fix the stacksize to 2093056 bytes regardless of the ulimit setting. To avoid

[Wien] How can I run the job on the background?

why not using batch -f xyz .job with a jobfile containing cd some directory run_lapw shatever This will run in background one of the jobs after the other batch is a special of at and comes with the usual Linux distributions. Ciao Gerhard Dr. Gerhard H. Fec

[Wien] core2quad processor

scalapack comes usually with the mkl check the directory where you installed the mkl you may also play with the number of threads (environment variable OMP_NUM_THREADS) you allow the mkl to use but don't use it together with parallel. Ciao Gerhard Dr. Gerhar

[Wien] Installation _1472

you need to link the mkl and not a fortran file from some directory Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus

[Wien] Error while loading shared libraries: libmkl_lapack64.so

are youre environment variables correctly set LD_LIBRARY_PATH etc. is the MKL in the directory that you specified in siteconfig ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz

[Wien] Error during compilation

The messages suggest "Check compile.msg in this directory", did you do that ? without knowing the options you used for compilation, it is impossible to say why these massges appear ! Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounc

[Wien] installation problem

search the mailing list for OCTAVE_PATH and follow the instructions given by Peter posted at Thu Jul 10 09:43:49 CEST 2008 Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von NORIZA Ahma

[Wien] Why ONLY bandstructure can give the image? --Howto create the link between wien2k and gnuplot?

[dhguo at cat.hokudai.ac.jp] Gesendet: Montag, 22. September 2008 06:23 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Why ONLY bandstructure can give the image? --Howto create the link between wien2k and gnuplot? Dear Gerhard Fecher, Thank you for your hints. I am not sure whether I have started w2

[Wien] Why ONLY bandstructure can give the image? --Howto create the link between wien2k and gnuplot?

next possibillity is that some library that is needed to convert the graphics files is missing or not accesible to gnuplot or w2web. The reason that one plot works but not the other is: the spaghetti plot uses jpg as intermediate graphics and converts it to ps the dosplot (for example, others too

[Wien] Why ONLY bandstructure can give the image? --How to create the link between wien2k and gnuplot?

A simple question, did you install gnuplot after starting w2web, in that case kill w2web check who is allowed to execute gnuplot and start w2web again. Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at

[Wien] Calculating XPS spectra in Wien2k

Realy not a good idea, if you have C on the surface, what C is it ? CO, hydrocarbon, graphite ? All have a different binding energy of the C 1s ! I suggest, if youre sample is not to be supposed to contain C, you should clean it. XPS energies have to be calibrated using the Au (or Ag) Fermi ene

[Wien] [SPAM?] AW: Installation Problems: Cygwin & FreeBSD

Nice idea and possibly it would be interesting to see how Wien2k performs in such an environment if it does at all. But there is no need to wait for a box. For example: Go to http://www.opensuse.org/ continue to http://software.opensuse.org/ Download the 64-bit (!) Version (DVD) There are also

[Wien] odd error in lapw1 -band

I experienced the same for some large cases in parallel calculations. The error vanished after I deleted all files in the scratch directory but changing nothing else. Interesting to note, it happens only once for a given system and then never again, so its hard to follow why. Ciao Gerhard

[Wien] Wien Digest, Vol 39, Issue 3

The first point is interesting as I faced that problem recently, too. The problem was solved after I cleaned the complete directory (I deleted all files by hand, clean_lapw did not help). As it appeared only once, I thought that this is just a follow-up error caused by some accidential mistake I

[Wien] Extraction data from bandstructure

check the case.spaghetti_ene files, there you find band by band all kx, ky, kz, k, and E values of the k-path you defined for the calculation of the bands Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.a

[Wien] WG: Wien2k_08 on SuSE Linux 11

the options as above with only differing in the -xProcessor switches. Ciao Gerhard Von: Yang Li [YLi at mercury.brooklyn.cuny.edu] Gesendet: Montag, 28. Juli 2008 18:41 An: Gerhard Fecher Betreff: Re: [Wien] Wien2k_08 on SuSE Linux 11 Hi, Dr. Fecher

[Wien] compiling with mkl 10.0.3

MKL was not buggy, most of the installations were buggy or inappropriate, that's a big difference. I have no problems with IFORT 10.1, MKL 10.0.3 on freshly installed 64-bit SUSE 10.3 or 11.0 systems, not even with -static linking. Problems occure on updated Linux systems and too many old instal

[Wien] Wien2k_08 on SuSE Linux 11

I didn't try 11 it up to know, but there should be no principal difference. If your CPU allows, take care to install the 64-bit version, that prevents most of the troubles with segmentation faults etc. There may be also differences if you install Suse from scratch or as an update, in the latter

[Wien] analysis and optimize.job

Dear Peter, It was without -orb convergence criteria were -ec 0.1 -cc 0.001 I tried both large and small mixing, the new and the old Broyden mixing schemes I took care about all possible bad QTL values, and changed number of k-values and plane waves, the result was reproducible. The reason th

[Wien] analysis and optimize.job

Hallo Peter, I just realized that the analysis of the total magnetic moments is not shown as graph, the reason is that it is printed on the screen but MMTOT is not written to the file analyse.out (concerns the latest version, it was ok in older versions but I do not know from which version this

[Wien] a question about geometry optimization on Ca_cmca

Dear Peter, it seems that optimize uses case.struct instead of case_initial.struct, at least in the last Wien2k version if called from w2web, independent which file one asks for. and usually case.struct contains the last structure of the optimization. the easiest way is to copy case_initial.struc

[Wien] Spin-polarized and spin-orbit

If you include spin-orbit interaction then only one kind of bands exists (there are no up or down bands anymore) however, you still can calculate the spin resolved DOS. Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theo

[Wien] Warning: at daemon not running

check the files at.allow and at.deny, maybe you are not allowed to use it. On some systems the user that likes to use at or batch needs in addition to be in the group at. The demon should be started during the boot sequence and not every time you like to use it. Ciao Gerhard

[Wien] Wien Digest, Vol 37, Issue 4

Handbook-Not-Read-Error see page 26 of the users guide 3.11.4 Bandstructure Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von azar hadidi [k_hadidi3x at yahoo.com] Gesendet: Sonntag,

[Wien] question about unit of HFF

[Wien] libmkl_lapack.so

something is wrong with the series in which the libraries are called -lmkl_em64t -lguide -lpthread -lmkl_lapack -lguide -lpthread Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von zhao

[Wien] calculating integration of the 3 spherical harmonics for calculating the charge density (Gaunt coefficients).

check a textbook on angular momenta e.g. the one of Zare or textbooks on atomic physics e.g. Cowan Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von fatemeh.mirjani [f_mirjani at ph.iut.ac

[Wien] Segmentation fault in LAPW1

Did you try EXPORT OMP_NUM_THREADS = 2 (or 4) with the test cases. (or at least before starting w2web) In my case it sems to work with a freshly installed Suse 10.3 64-bit, but not with older Versions. my MKL was 10.0.2 did you try 10.0.3 ? I had not yet time to test it. I still have some proble

[Wien] Problem running SCF cycle

Did you check that the mkl libraries are realy in opt/intel/mkl/9.1.021/lib/32 Most probably you need to use ldconfig to tell youre system where the shared libraries are Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theoc

[Wien] Segmentation fault in LAPW1

if youre Linux is 64 bit, you should use the emt64 Versions of the compiler (usually installed in fce) and MKL (in lib64emt) If it is not then I wonder why. Ciao Gerhard No, -ulimit does not work, just before it comes again. ceterum censeo ... Von: wien

[Wien] Problems with lapw1

Interesting answer, but obviously not from the Intel compiler manual. I think its a better idea to use ldconfig to set up the shared libraries correctl, isn't it. Ciao Gaerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theoc

[Wien] Where is the MKL?

L Linker Flags:$(FOPT) -L/opt/intel/mkl/9.1.023/lib/em64t -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_em64t -lguide -lvml -pthread Pablo de la Mora Gerhard Fecher escribi?: > Youre R_LIB Opt

[Wien] siteconfig for mkl 10.0.1

Be aware, that this might not be the only additional library you may need to run Wien2k with MKL 10 in a stable way. Due to the changed threading in MKL 10, I suggest to read very carefully the Release Notes and MKL Users Guide, in particular the parts on Linking, Performance and Threading. Actu

[Wien] Where is the MKL?

2008 21:38 An: A Mailing list for WIEN2k users Betreff: [Wien] Where is the MKL? I am trying to compile the WIEN2k with the Intel package: Fortran: fce 10.0.023 Math Kernel Library mkl 9.1.023 (this was due to the advice of Gerhard Fecher not to use the latest versions, but ifort 10.0 and mkl 9.1

[Wien] SIGSEGV, segmentation fault occurred!

hiroshima-u.ac.jp] Gesendet: Dienstag, 1. April 2008 18:39 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] SIGSEGV, segmentation fault occurred! Very thanks Gerhard Fecher. I have downgrade mkl to 9.1 version and now it looks work well. I try to compile as dynamic. I use the some parameter as

[Wien] SIGSEGV, segmentation fault occurred!

Both, youre ifort and mkl versions have still bugs or at least some problems with Wien, see my earlier comments in that forum. I suggest to downgrade to the more stable versions: ifort 10.0 mkl 9.1, both are avalable for free from the Intel webpage. Why do you use the 32-bit libraries if you have

[Wien] lapw2 compilation

: Ricardo Faccio [rfaccio at fq.edu.uy] Gesendet: Mittwoch, 12. M?rz 2008 15:34 An: Gerhard Fecher Betreff: lapw2 compilation Dear Gerhard In principle I installed wien2k in a Intel(R) Core(TM)2 CPU 6420 @ 2.13GHz with 2Gb Ram (DELL optiplex 330). I have OpenSuse 10.3, 64 bit. I installed ifort

[Wien] Install problem with Intel compiler 10 on em64t arch.

For MKL 10.0, do not set OMP_NUM_THREADS or MKL_NUM_THREADS For MKL 10.0 you may need -lmkl_core FOR IFORT 10.1 the otimization will not work (see previous messages) There is no need to use the -Bstatic or -Bdynamic switches on em64t systems. use -traceback and/or -traceback -g to see where the e

[Wien] problem running lapw1c WIEN2k_08.1 MKL10

It was in this forum. Just to mention, in MKL10 the new environment variable MKL_NUM_THREADS does not work either. Actually, I have the most stable version running when compiled and linked with IFORT 10.0 (not 10.1) and MKL 9.1. On em64t systems one can link with this combination everything wit

[Wien] Very elemental questions...

Seems I have to make the question more complicated. Do you have a mirror and a friend at hand ? Ok then go put your friend between you and the mirror such that he or she faces the mirror, try to answer my question again. You've got it ? have fun Gerhard _

[Wien] Very elemental questions...

just read Richard M. Martin Electronic Structure (Basic Theory and Practical Methods) Cambridge University Press 2004 Ciao Gerhard PS.: If you stand in front of a mirror, then youre right and left hands are interchanged. Why not youre head and feet? Von:

[Wien] compilation error: missing libraries

Did you set LD_LIBRARY_PATH correctly ? Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio [rfaccio at fq.edu.uy] Gesendet: Montag, 3. M?rz 2008 19:50 An: wien at zeus.theochem

[Wien] shell script

Principally it should be possible to use the script for volume optimization (or an adopted one). Just make the klists and in1 files with different extensions and copy them similar to the structure files. Gerhard Von: wien-bounces at zeus.theochem.tuwien.

[Wien] Reg. Rkmax and K point

This means that the number you give for the k-points is not the one the program uses for the integration: Assume a cubic system then 1000 k-points result in a 10x10x 10 mesh, due to the symmetry operations, there are many k-pints in the cube that are equivalent, and if one knows their multiplicit

[Wien] Undefined references when compiling WIEN2k_08.1 with mkl 10

Check the MKL manual to find that you have to use different options in version 10 compared to version 9 Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel [rubel at Physik.U

[Wien] problem in ORB using IFORT 10.1.x

ve >found something more on l2main to explain the problem or may be someone >else ? >Also, I am not so use to modify the makefile so if you did a specific >modification for l2main in your make file, I will appreciate to have it. >Regards >Florent > >Gerhard Fecher a ?crit : &g

[Wien] runsp_lapw following afm_lapw

Just from experience: It is helpfull to use charge consitence -cc 0.001 (at least) for AFM cases in SP calculations otherwise one ends up very easily in a ferrimagnetic state. Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at z

[Wien] Formation energy + some other querries!

rest, it makes sense to calculate a formation energy involving that gas phase. It might be more relevant from a predictive point of view than the 0K prediction. > May be its hard to breathe at 0K because oxygen will be solid, too. One could try to swallow oxygen/nitrogen (20/80) ice cubes as a subs

[Wien] Formation energy + some other querries!

Just to contribute also to the confusion: In my lab, the nitrogen is liquid and comes in big barrels. If the gaseous phase of N2 at room temperature is the ground state, does it mean that the nitrogen in my barrel is deexcited into a sub-ground state In the textbook on an introduction to solid s

[Wien] Error while loading shared libraries

As the Intel compiler manual tells, for 32 bit systems the setting of ulimit may not influence the behavior at runtime at all. Note: The size of {\it "unlimited"} varies by {\scshape Linux} configuration, so you may need to specify a larger, specific number to {\it ulimit} (for example, 9

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

you also may take care about using the -xW switch, I do not know whether the processor specific compiler switches work well with AMD it might be better to use only -O3 to force more optimizations (or the default -O2, just check using the lapw1 benchmark). maybe someone else has used and is exper

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

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 23:0

[Wien] Quad Core Benchmark

Similar things happen to me 4 threads seem to be very unstable (also if using the new MKL_NUM_THREADS instead of OMP_NUM_THREADS) Do you have all memory slots filled ? What main board ? My Timings are on 2 dual-core CPUs Xeon 5160 for Wien2k07.3 ifort 10.1.008 (-FR -mp1 -w -prec_div -pc80 -pad

[Wien] compilation problem of wien2k

zswap',dgemm belong to the BLAS/LAPACK libraries that means: the path to the MKL is missing in the Linker options ! Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Arun Kr. Chatterjee [ar

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