[Wien] band structure

what do you mean with I don't get correct results ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher

[Wien] urgent help required

try to switch off optimization -O0 or use 11.1.075 (comes with mkl included) in 10.x or older one had to take care sometimes that the some libraries have the same version for ifort and mkl (some crashes occured when mixing different versions, but I don't remember the cases correctly anymore) in

[Wien] Problem in identifying the numbers in the case.int file

if you use w2web to edit the case .int it will tell you above the editing window what the numbers mean, just count or check the header from case.qtl , case.qtlup Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that

[Wien] I still have problem with wienk in parallel mode

just a remark Xeon X3430 do not come with hyperthreading and allows a max of 4 threads equal to the number of cores A fast check whether it uses all 4 cores is to check with top (type 1) with OMP_NUM_THREADS=4 running the lapw1 benchmark. (top will show you all active processors and how they

[Wien] help

with this information no one can really help you, what do the files compile.msg tell that you find in the SRC folders of the programs that caused the error messages ? why are you using mpi ? do you have errors if using a simple compilation with the suggested compiler switches ? Ciao Gerhard

[Wien] WIEN2k_11 compilation problem with static libraries

probably you need the -L. also in the line with R_Libs or did you set up LD to find where the MKL libraries are ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question

[Wien] Problem with xcrystalden

Did you run it in w2web from a different or even a non Linux computer ? In the second case this message will appear as e.g. Windows is not X-Windows. Did you try to run it as stand alone or only from w2web (after retsarting w2web) ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to

[Wien] request

please check the mailing list, just within the last few month there were many requests and answers about the same or nearly the same issue. By the way, I still use the 11.1.075 version of the Intel compiler that causes no troubles with Wien2k (as registered user one can download it still from

[Wien] request

Betreff: Re: [Wien] request Dear Prof. Gerhard, In what machine ur using the 11.1.075 ifort?? R.K.Thapa === On Tue, Dec 6, 2011 at 4:29 PM, Gerhard Fecher fecher at uni-mainz.demailto:fecher at uni-mainz.de wrote: please check the mailing list, just within the last few month there were many

[Wien] wien instalation errors

This is not enough information The message finishes with Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. Do it and tell what versions of Wien2k, Compiler, Linux you used and what compilation options, etc. (see

[Wien] reg: DOS at fermi level

Does the question make sense ? The choice of RMT's and thus the size of atoms and interstitial are rather taken at haphazard (indeed within physically reasonable limits) Is there anybody that belives that the atoms in a solid know the size that you are giving them in the calculation. I am

[Wien] reg: DOS at fermi level

What is the meaning of total density of states (e.g. in the primitive cell) ? What is the meaning of some density of states in several spheres of arbitrary size ? If you are able to answer the questions then you should have no doubts anymore. By the way, if you did not ask the program to

[Wien] reg: DOS at fermi level

Just NO and that 2 times The density of staes calculated for one formula unit is given in 1/eV (or 1/(whatever energy unit you like)! Note the difference! states and formula units are numpers but not physical quantities and a number has the unit 1 ! Ciao Gerhard DEEP THOUGHT in D. Adams;

[Wien] lapw1 divide by zero error

I remember that some older Versions of the compiler needed explicitely the path to the vsml library for -DINTEL_VML for example: LDFLAGS:-L/opt/intel/Compiler/11.0/083/lib/intel64 -lsvml -lguide -lpthread (note that the path in the LDFLAGS is to the compiler not to the mkl libraries) independent

[Wien] band structure

Check the file Teste_Fe.insp maybe you have some typo in this file Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr.

[Wien] structure file

It is just because your structure is wrong, your cif File contains non integer site ocuupancies (overall 6 Si atoms and 14.1 Li atoms in the cell) Wien needs always integer site occupancies (see many questions about that fact in the mailing list) , so how do you think that the 14.1 Li atoms are

[Wien] A general question about Spin Polarized calculation/materials

Read a textbook about magnetism to find how the magnetic moments of diamagnetic, paramagnetic, or ferromagnetic materials are oriented when a external magnetic field is applied. Spin up and spin down have in the calculations principally no meaning they are just used to distinguish electrons

[Wien] spin texture?

I do not calculate spinorientation with Wien2k as I am usually interested in the spin of photoemitted electrons and for that I use my own program (because the polarization of the emitted electrons will also depend on the photon polarisation and not just on the polarisation of the initial

[Wien] 'LOPW' - Plane waves exhausted

I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k and face a problem that appeared sometime ago to someone else for gamma-brass, too. The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ. It is interesting to note that it was running with some

[Wien] Problem with SO calculations

you don't tell much details about your calculation,therefore its hard to guess. 1) What version of Wien2k/W2WEB are you using, there was a problem with the SO initialisation in older Versions (check my question earlier and Peters reply in the mailing list) 2) Did you do the initialisation from

[Wien] 'LOPW' - Plane waves exhausted

2011/10/2 Gerhard Fecher fecher at uni-mainz.de: I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k and face a problem that appeared sometime ago to someone else for gamma-brass, too. The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ

[Wien] spin texture?

I guess you have some misconcept about spin, spin magnetic moments, magnetic moments, spin polarisation etc.. There is no non-colinear magnetic moment in topological insulators What you have to calculate is the expectation value P=Psi|Sigma|Psi*/Psi|Psi* the for the Px, Py, Pz components of

[Wien] x xspec runtime error

ENE and DOS with IEMAX+1. Best Regards, Gavin On 9/9/2011 2:30 AM, Gerhard Fecher wrote: you like to have the do while loop executed if i does not exceed iemax and the end of file is not reached what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the logical rules

[Wien] orbital moment

did you ask in case.indm or case.indmc to calculate the orbital moment ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces

[Wien] x xspec runtime error

practice. Kind Regards, Gavin On 9/8/2011 3:00 AM, Gerhard Fecher wrote: I guess a construct like i = 0 DO WHILE (.NOT. EOF(32)) i = i + 1 IF (LC.EQ.0) then READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i

[Wien] issue with doing structure minimization on MacPro workstation

I agree with Robert: It is better to have names that are clearly distinct. and this is rather independent what operation system one uses and obviously a better idea than to re-format hard disks. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and

[Wien] EFERMI OUT OF ENERGY RANGE

it seems youre RMTs are all rather small, are you sure that the structure is correct ? Check with XCrysden whether the structure looks realy as what you like to have Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] OMP_NUM_THREADS

Here a simpoified answer when using a single processor multiple core machine. The Hyperthreading of the processor has nothing to do with the threads that MKL uses, MKL is (internally) parallelized, that is it can execute certain loops in parallel, setting OMP_NUM_THREADS means that you tell MKL

[Wien] Deeper DFT question

Hi Laurence, I cannot follow completely youre observation. The things below are not a real counter example, but they also do not a confirm that a distorted structure needs more cycles to converge. To me it seems that other parameters influence the convergence behaviour more, also without knowing

[Wien] Stoner Parameter from calculation done by wien2k

Depends what you mean with find? (1) No:You will not find the Stoner parameter in one of the output files. (2) YES: You may write some own subroutine to calculate the Stoner parameter from a Wien calculation. Some methods to calculate it are given in the textbook: J. K?bler, Theory of

[Wien] error: command /root/wien2k/lstart lstart.def failed

Correct youre structure ! You have a nearest neighbour distance of 1.5 Bohr's radii, the radius of hydrogen is 1 Bohr's radius, do you think youre structure is ok ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] compilation aborted for lap_bp.f (code 1)

What was the error message of the compiler ??? By the way The latest stable version of the 11.1 compiler was 11.1.075 older ones contain an overestimation that you can easily find when you search this forum and the same procedure as every week

[Wien] GGA-EV

and note that this functional is optimized to reproduce the correct exchange it is not suitable for total energy calculations, therefore don't use it for optimization Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] error during DOS calculation

Maybe I did not see it or you did not give for what type of structure you did the calculation. In case you calculated for a Heusler type quaternary, I checked my calculations (I have some hundreds for rather all existing and many never existing Heusler compounds) and found this (FeCrVAl) and

[Wien] Magnetic material relaxation, RMT, MAE calculations

To find the magntic anisotropy is a brute force job (see chapter 4.6.4 of the textbook of J K?bler, Theory of itinerant electron magnetism), that means you need really many k-points (The question is what is many ? As answer from experience I would say: If you think you have enough then just take

[Wien] LAPW2 problem

It is faster to search this forum for SIGSEGV, segmentation fault then to ask the question two times. without knowledge what you did, no one will be able to help. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] error during compilation (siteconfig_lapw)

. R.K.Thapa === On Tue, May 31, 2011 at 1:00 PM, Gerhard Fecher fecher at uni-mainz.demailto:fecher at uni-mainz.de wrote: Thats a matter of taste, there is no need that the compiler is in a special directory, you just have to ensure that your environment variables are set correctly. Ciao

[Wien] error during compilation (siteconfig_lapw)

why do you try to mix libraries from completely different compiler/mkl versions instead of using ifort and mkl that come in one package ? check http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ for the correct mkl settings Ciao Gerhard Dr.

[Wien] error during compilation (siteconfig_lapw)

Thats a matter of taste, there is no need that the compiler is in a special directory, you just have to ensure that your environment variables are set correctly. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] w2web cpu use

I had a similar problem that came with one Suse distribution (11.x but don't remember which one) it was not only w2web (mostly when I started calculations from abroad) but also other programms that started to multiply themselves, The problem vanished after an update of Suse. Quick solution:

[Wien] BoltzTrap

: A Mailing list for WIEN2k users Betreff: Re: [Wien] BoltzTrap Sorry, the URL is wrong. It showed error. R.K.Thapa On Mon, May 16, 2011 at 12:07 PM, Gerhard Fecher fecher at uni-mainz.demailto:fecher at uni-mainz.de wrote: Boltztrap is not a part of Wien2k and it seems that the Link

[Wien] Volume Optimization under Constant External Pressure (3 GPa to 30 GPa)

Changing the Volume is the same as changing the hydrostatic pressure, therefore, the Volume optimization will give you the pressure at a certain Volume, (take care if you have free parameters for the atom sites, this may lead to internal pressure) you may also check the original papers on the

[Wien] BoltzTrap

Boltztrap is not a part of Wien2k and it seems that the Link on the Unsupported software page does not point to Boltztrap anymore. You may download it alternatively from Computer Physics Communications Code: ADXU (see Computer Physics Communications 175 (2006) 67?71) Program summary URL:

[Wien] Enthalpy of formation of chlorides

Note that the Engel-Vosko GGA is not designed for total energies but optimized for exact exchange only, so do not use it for optimization or any total energy related quantities. the following EXC switches should be ralated to EV: 15 : Engel-Vosko 93 GGA exchange with Perdew-Wang 91

[Wien] compile wien2k_11.1 in mkl8.1, fortcom error

in some cases one needs to link the libsvml library to make use of the vector math routines that is found in the lib/intel64 directory of the compiler (not in the MKL) Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry

[Wien] A problem with icc and wien2k

: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher Enviado el: s?bado, 19 de febrero de 2011 10:37 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and wien2k As Info: the overoptimization bug

[Wien] A problem with icc and wien2k

As Info: the overoptimization bug is removed since ifort 11.1.070 Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at

[Wien] Fwd: an doubt in the analysis of Density of States

I guess no one understands the question, a good starter is: Introduction to Solid State Physics by Ch Kittel Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz

[Wien] Problem in run_phonon script

The error message is just wrong it is Too many \'s and not Too many (?s. The problem is in the run_phonon job file for some reason the template creates \\ instead of \ replace: foreach i ( \\ 1 \\ 2 \\ etc. by: foreach i ( \ 1 \ 2 \ etc Ciao Gerhard

[Wien] Suggestions on case.d45 file and command line options

the program asks you to continue with enter (see below exit with ENTER-key only), so why don't you just do it ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz

[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

Do you realy need the charge convergency ?cc 0.0001 for the volume optimization ? What for ? For a rough estimate ?ec 0.0001 may be fine, you can sharpen the convergency criteria afterwards. Then try for example ?cc 0.001 ?ec 0.1 and increase the k-points (copy the clm files don't use

[Wien] spin orbit calculation (problem with Wien2k_10)

why don't you give numbers but NX or NX1 in youre .inso file ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at

[Wien] supercell

J. Phys.: Condens. Matter 17 (2005) 7237?7252 J. Phys. D: Appl. Phys. 40 (2007) 1582?1586 But you should search the Web of Science (or maybe Phys Rev B is enough) for my name and read carefully what I published about that case and other substituted Heusler compounds. Ciao Gerhard

[Wien] initso in w2web

may use the wrong in2c file if using initso_lapw from the w2web webinterface when the direction is not 0 0 1 With Prepare new input files the new in2_so is copied to in2c Afterwards if one has an initially non complex case the in2c seems to be overwritten by x kgen by a different version. It

[Wien] Fwd: magnetic moment

interesting you have XY4Z and the sum is 5 atoms ? and what is the relation between XY4Z and your ca?lculus in () X_3 Y_3 Z_3 (9 atoms) indeed if one divides 18 by 9 one has 2 you may calculate as exercise: 18 / 6 = ? So what ? Ciao Gerhard

[Wien] silicon structure

why are you giving two atoms for the basis of Si ? Set up 2 (see Peters remark) of spacegroup 229 should have only one on Wyckoff position 8a. did you recognize something from youre RMT sizes ? I usually use this example for my students to check if they know about crystal structures and to

[Wien] silicon structure

). I'm thinking that I am getting these errors because my structure is not correct. Also, even though I increase them, when I hit set automatically RMT it reduces it back to 1.8. On 6/14/2010 7:11 AM, Gerhard Fecher wrote: why are you giving two atoms for the basis of Si ? Set up 2 (see Peters

[Wien] IFORT 11.1 and symmetry (2x missing)

Dear Laurence it appears in matrot.f if this is compiled with -O2 instead of -O3 the error vanishes.

[Wien] IFORT 11.1 and symmetry (2x missing)

at 6:14 AM, Gerhard Fecher fecher at uni-mainz.de wrote: IFORT 11.1 (.072) may lead to an overoptimization if using -O3 when compiling symmetry. For spacegroup 119 I received a 2x missing warning and the output shows that something goes wrong with the symmetry (and it produces an empty

[Wien] IFORT 11.1 and symmetry (2x missing)

IFORT 11.1 (.072) may lead to an overoptimization if using -O3 when compiling symmetry. For spacegroup 119 I received a 2x missing warning and the output shows that something goes wrong with the symmetry (and it produces an empty structure file) It appears in Wien2k versions 9.2 and 10.1 (I

[Wien] 2Doptimize.job

You are sure that there are no line breaks look at if (-e Pu_Zr_hcp_metastable_2D.clmsum ! -z Pu_Zr_hcp_metastable_2D .clmsum) I guess it cannot do any thing with Pu_Zr_hcp_metastable_2D as it expects to read Pu_Zr_hcp_metastable_2D .clmsum I have to revise my estimation, now it is

[Wien] Compilation problem

. Mai 2010 02:37 An: A Mailing list for WIEN2k users Betreff: [Wien] [SPAM?] Re: Compilation problem Dear Prof Gerhard Fecher, Thanks for your suggestion. I have tried it following -L/opt/intel/Compiler/11.1/069/mkl/lib/32 with various options of lapack lguide lpthread without success Thanks

[Wien] mkl

Probably nothing but some more HANDBOOK-NOT-READ-ERRORs Intel manuals are in /opt/intel/Compiler/11.1/0xx/Documentation/en_US where 0xx is the version that you installed. check also http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ to find which libraries you need Ciao

[Wien] mkl

Hi Peter, I guess it will not lower the number of questions about the linking of the mkl, but a good source for the new (its not that new anymore) libraries and linker options is: http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ hopefully they keep it also with the next

[Wien] Compilation problem

may be you need the -L/... directive also for the R_LIB line, did you check the Intel MKL manual or webpage for the linker options and what libraries to use ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] Compiling error

Try dynamic linking and check http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ do you need to compile for a 32 bit machine ? if not then /opt/intel/Compiler/11.1/069/bin/ia32 is not needed Ciao Gerhard Dr. Gerhard H. Fecher Institut of

[Wien] Compiling error

. H.A.Rahnamaye Aliabad Department of physics,Tarbiat Moallem university of Sabzevar, Sabzevar,Iran --- On Sat, 4/10/10, Gerhard Fecher fecher at uni-mainz.de wrote: From: Gerhard Fecher fec...@uni-mainz.de Subject: Re: [Wien] Compiling error To: A Mailing list for WIEN2k users wien

[Wien] spin orbit coupling

you do not set a direction for the magnetisation, SO does not need a magnetization it emerges from the coupling of the large and small components of the Dirac equation, you select a quantization axis. Ciao Gerhard Dr. Gerhard H. Fecher Institut of

[Wien] [Wien2k Users] c/a optimization with spin orbit coupling

yes but did you try it ? 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

[Wien] [Wien2k Users] c/a optimization with spin orbit coupling

coupling. I was a bit hesitant in starting a calculation Thanks again. -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher Sent: Sunday, April 04, 2010 1:03 PM To: A Mailing list for WIEN2k users

[Wien] [Wien2k Users] Generation of parabolicfit_lapw script

The parabolfit_lapw script should be in youre Wien2k programm folder, it generates the necessary files and calls eosfit6. Check the script about the switches you need to run it and how it works. in 2D cases (parameter -t 2) it might appear that '*a+c*.scf' does not work, then just use

[Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

was using shallot in spite of garlic. Usually, I am using balsamic vinegar and olive oil ... Just excellent. OK ! It is certainly not a proper way to use the wien-list (although in week-end time) so I stop this culinary exchange. Have a nice week-end Xavier Gerhard Fecher a ?crit : Hi Xavier, I

[Wien] [Wien2k Users] Input for Hexagonal and Orthorhombic Cells

Hi Xavier, I guess TODAY you forgot to put oil and garlic to youre salad ... ... since 70 years my mother is doing that always on sundays. Gerhard I think the problem, to be quite honest with you, is that you have never actually known what the question is. Deep Thought in D. Adams, Hitchikers

[Wien] installation problem

the missing ___svml routines are most probaly from the INTEL vector math library, you find it in the lib folder of the compiler not in the mkl a WARNING is not an error Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry

[Wien] Word too long error (lapw1para)

I found that, maybe it helps: From http://www.sunmanagers.org/pipermail/summaries/2002-February/000911.html SUMMARY: tcsh question (Word too long message) Thanks to: Sherman Butler, Lars Hecking Fabrice Guerini Scott Yelich

[Wien] Space group 185 HoMnO3

good remark, , it annoys me also from time to time John you have to do the same if you use the cif File I was sending to you I forgot to mention that Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg -

[Wien] Space group 185 HoMnO3

partially this is not a problem of Wien2k but of the programs from Crystal Impact that give the numbers only with 4 digit. I checked, the change of the numerical Format of Windows does not effect that, different from other programs that make cif Files and depend on such settings. I guess the

[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

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

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 is lost ? To specify 60 % of the sites

[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

[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] 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] 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] 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

[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

[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] 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

[Wien] lapw2 SIGSEV (9.1)

sorry if there is a misunderstanding, the text below is nothing but an original part of the Intel Compiler Release Notes, my recommendation that I usually give is indeed ... -mp1 (not -mpi) -prec_div etc. ... (note that Version 11 of the Fortran Compiler has some new switches to control the

[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.

[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] 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

[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

[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

[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] 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] 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

[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] Where is the MKL?

/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 Options seem to be incomplete and why do you use -lmkl_lapack64 ? if you did not set

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