[Wien] problem with DOS calculations

oup >> Cavendish Laboratory >> J. J. Thomson Avenue >> Cambridge CB3 0HE >> U.K. >> Tel: +44 7907 566351 (mobile) >> Fax: +44 1223 768140 >> http://www-qm.phy.cam.ac.uk/ >> >> ___ >> Wien mailing l

[Wien] problem with DOS calculations

Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. On Thu, Feb 25, 2010 at 8:44 AM, Laurence Marks wrote: > I believe that as currently structured the utility programs

[Wien] Bad formation energies for the charged vacancies

t; ul. Radzikowskiego 152, > 31-342 Krakow, Poland > E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wie

[Wien] problem with DOS calculations

den jump of the integrated value. > > Stefaan > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering

[Wien] Bad formation energies for the charged vacancies

m.tuwien.ac.at >>>> http://**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/lis

[Wien] calculation with different RMT for the same atom

_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evans

[Wien] Intel MKL advisor

Someone pointed out to me that Intel now has a web page to give compilation options: http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor Very useful -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern

[Wien] parallel wien2k

ash in lapw1para. > > Are there any places in the output files that I can look for clues of > problem? For the same calculation, I can run the lapw0 in serial mode and > lapw1 in k-point parallel mode successfully. > > Thanks in advance, > Zhiyong > - Original Message -

[Wien] Overlapping spheres error

; Thanks a lot! > Zhiyong > > > ?'NN' - overlapping spheres > ?'NN' - RMT( 9)=2.09000 AND RMT(15)=2.3 > ?'NN' - SUMS TO 4.39000 GT NNN-DIST= 4.34299 > ___ > Wien mailing list > Wien at zeus.theochem.

[Wien] Iterative diagonalization in SCF cycles

> > Thank you in advance. > > M.Soumelidou > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE

[Wien] Iterative diagonalization in SCF cycles

> > Thank you in advance. > > M.Soumelidou > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Sci

[Wien] Iterative diagonalization in SCF cycles

agonalization > hides information from the ELNES spectra that I study afterwords. > > Thank you for your reply. > > M.Soumelidou > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/ma

[Wien] .struct files

gt; Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847)

[Wien] WIEN2k 09.2 installation difficulties

idade de Sao Paulo - IF USP > > Caixa Postal: 66.318 > > 05315-970 - Sao Paulo, SP, Brasil > > Fone:? +55-11-3091-6990; Fax: +55-11-3031-2742 > > ** > > _

[Wien] SECLR4 error in large supercells / high number of k points

E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > ?0 ? .84535 ? ? 0.000 CONT 1 > ?0 ? -4.62 ? ? ?0.001 STOP 1 > ?1 ? -2.65 ? ? ?0.002 CONT 1 > ?1 ? .84535 ? ? 0.000 CONT 1 > ?2 ? .84535 ? ? 0.005 CONT 1 > > Thank you > > With kind regards > > Kurt Lejaeghere > Ghent Un

[Wien] Effect of Alpha in case.ineece

http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm > at Middle?> > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > --

[Wien] mkl

, > Holger > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern Uni

[Wien] HoMnO3

dicate that > the iterations terminate in two ways. > > Grateful for hints, > John, KTH > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- L

[Wien] some thoughts after spending a working day with WIEN2K

- > > > I am sorry I am asking the same question again. In the machines file > > If I write > > 1:nx80 > > 1:nx80 > > 1:nx80 > > The SCF runs with lapw1para and so on a single node (having 8 processors) in > 3 cpu?s (cores) > >

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

d H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Dep

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

annes Gutenberg - University > 55099 Mainz > > Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at > zeus.theochem.tuwien.ac.at]" im Auftrag von "Laurence Marks > [L-marks at northwestern.edu] > Gesendet: Samstag, 12.

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

, Jun 13, 2010 at 7:51 AM, Laurence Marks wrote: > Dear Gerhard, > > Looks very odd. Does adding -r8 -pc80 -fpconstant have any effect? > What about -fltconsistency, -mieee-fp -fp-model strict (or > alternatives)? > > On Sun, Jun 13, 2010 at 3:58 AM, Gerhard Fecher > wrote

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

r. 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.ac.at]" im Auftrag von "Laurence Marks > [L-mar

[Wien] Vresp mixing

unit 5 ends in "vresp". -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern

[Wien] fftw2 mpi fortran wrappers

Has anyone got the fftw that comes with mkl to work in lapw0? It looks like Intel does not ship the relevant fortran wrappers (just C), and my C is horrible. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University

[Wien] fftw2 mpi fortran wrappers

at lanl.gov > Email (backup): physjxzhu at gmail.com > URL: http://theory.lanl.gov > > > > On Jun 15, 2010, at 11:35 AM, Laurence Marks wrote: > >> Has anyone got the fftw that comes with mkl to work in lapw0? It looks >> like Intel does not ship the relevant fortran wrappe

[Wien] ifort bug (with no optimization flags)

symmetry which was previously reported by Gerhard Fecher.) N.,B., while most people will have used some optimization, the siteconfig script does not include any at least in my version of it. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive

[Wien] ifort bug (with no optimization flags)

e bug? > Thanks, > Jianxin > > On Jun 17, 2010, at 7:07 AM, Laurence Marks wrote: > > Dear All, > > There appears to be a bug in version 11.X of ifort which is not there > in 10.0 if no optimization flags are used. I would suggest the use of > -O2, which appears to be safe

[Wien] Compile WIEN2K_10 on Ubuntu10.04 (AMD64) by INTEL fortran 11.1.072

ing directory `/home/guo/wien2k/SRC_lapw2' > make: *** [complex] Error 2" > > I check the folder and the "mkl_vml.fi" file is surely located in > "/opt/intel/Compiler/11.1/072/mkl/include". > > SO, what can I do to resolve this problem? Any sugg

[Wien] Compile WIEN2K_10 in parallel

he options for the build, R_LIBS and RP_LIBS, > etc... > > > > Your recommendations are highly appreciated > Bothina > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuw

[Wien] SECLR4 error in large supercells / high number of k points

lculations, since similar cells with less (but > still enough) k points don't cause SECLR4 errors. > > With kind regards > > Kurt Lejaeghere > Ghent University > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwi

[Wien] Slow force convergence in mixer

.e. "maybe it is XYZ" welcome.) N.B., if I could understand the physics, I can probably condition the mixer to eliminate this and thereby improve it, but without an understanding of why I cannot. I suspect the Hellman-Feynman forces, but -- Laurence Marks Department of Materials Sci

[Wien] [Wien2k Users] nnn too small: Problem of RMT or structure file

; > SG > > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Coo

[Wien] [Wien2k Users] Changes in Case.inM file: forces/energies notconsistent

a system with Zr and an f-element U. > > > > Any suggestions would be of great help. > > > > Suddhasattwa Ghosh > > > > _______ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listi

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate experiments)

would increase due to the compression of the lattice and > the agreement with the electron capture data (under compression) would be > much better. > > With best regards > > Amlan Ray > Address > Variable Energy Cyclotron Center > 1/AF, Bidhan Nagar > Kolkata -

[Wien] parallel under sge environment

hich include "rsh/ssh node" command. > > Would you please help me? > > Regards, > > Yonghong Zhao > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/ma

[Wien] parallel under sge environment

se help me? >> > >> > Regards, >> > >> > Yonghong Zhao >> > >> > >> > ___ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.a

[Wien] Fe and Ni volume optimization

;>> -Inline Attachment Follows- >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>> zeus.theochem.tuwien.ac.at&g

[Wien] Fe and Ni volume optimization

lapw0.error files 2010/4/20 shamik chakrabarti > Dear Laurence Marks Sir, > >I am below giving the > optimize.job file. Case.clmup/dn are not empty but *case.clmscup/dn *are > empty. > > > #!/bin/csh -f > # Modify this scr

[Wien] Fe and Ni volume optimization

I you have overlapping spheres you did your initialization wrong! Do it again, right. 2010/4/20 shamik chakrabarti > Dear Laurence Marks Sir and Swati Madam > > > I have run the volume optimization with default Rmt and kept the Rmt > reduction at 0%. But for both the c

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

> -- > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 ? ? ? ? ? ? FAX: +43-1-58801-15698 > Email: blaha at t

[Wien] A Valid .machines file

ake the following changes in the .machines file > > 1:nx80:8 > > #nx80 is the node with 8 processors > > #8 represents 8 processors > > Granularity:1 > > Extrafine:1 > > > > The lapw1 job crashes > > Can anybody tell me as to how we can make the .machine file work? > >

[Wien] Request for mixing test cases

clmsum/up/dn). -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission

[Wien] Problems in parallel jobs

jobs for small systems complete OK on both clusters. > > The working directories for this job are large (>2GB). > > ?Please let us know what > files we could send you from these that may be helpful for diagnosis... > > Best regards > Bothina > > > >

[Wien] Problems in parallel jobs

Also: 5) Use ldd of $WIENROOT/lapw1_mpi on different nodes to check that these are correct, and also "which mpirun". On Wed, Jul 21, 2010 at 6:47 AM, Laurence Marks wrote: > Hard to know for certain, but this looks like a OS problem rather than > a WIen2k issue. Things to c

[Wien] WARNING in case.scf

that the parameters of my calculation are minimally adequate; any > suggestions of parameters that would be more likely to cause this warning? > Best regards, > Marcos > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > ht

[Wien] problem with parallel version

Error in LAPW0 > > > Could anyone give me a hint on what is wrong? > > Thank you > Pascal > > > > -- > Dr. pascal Boulet, computational chemist > University of Aix-Marseille I > Laboratoire Chimie Provence, UMR 6264 > Group of Theoretical Chemistry > Av

[Wien] How to decrease interstitial charges?

TAL ? CHARGE IN SPHERE ?1 = 24.9698980 > > As you see the total charge in muffin-tin sphere is about 25 electrons. > > > Thank you very much for your help. > > Best regards, > > ___ > Wien mailing list > Wien at zeus.theoche

[Wien] Problems in parallel jobs

the SRC_vecpratt directory I see that the executables are actually > built. > > where is vecpratt used by the program? > > > Thanks in advance > Bothina > > > --- On Wed, 7/21/10, Laurence Marks wrote: > >> From: Laurence Marks >> Subject: Re: [Wien]

[Wien] Error in parallel execution

; Marcos > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N C

[Wien] Error in parallel execution

nce, > @Stefaan: I will try it. > @Laurence: it's the latest version, which I have downloaded about two weeks > ago. Hope this helps. > Thanks, > Marcos > On Tue, Jul 27, 2010 at 3:47 PM, Laurence Marks > wrote: >> >> Is this the latest version, or an older one? So

[Wien] Error in parallel execution

;t open errorflag-file. > The fact that from inside lapw1para the ssh command cannot cd to my home > directory puzzles me... it seems to be a system problem, then. However, if > you have any suggsestions, they will be more than welcome! > Thanks, > Marcos > > On Tue, Jul 27, 2010 at

[Wien] About WORK FUNCTION CALCULATION FOR METAL SURFACE

explanation. > > Thanks a lot! > > Jianguang Wang > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department

[Wien] Changes in case_xx.def files

hanged in the scripts? > Best regards, > Marcos > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science a

[Wien] Changes in case_xx.def files

w seconds than have two hours lost (that is roughly > the time it takes for running lapw1 -up/dn for my system) plus the hours > when nothing happen until I realize the job has died... And I stil have to > include U and spin-orbit after that! > Thanks a lot, > Marcos > > On We

[Wien] Changes in case_xx.def files

ntil I realize the job has died... And I stil have to > include U and spin-orbit after that! > Thanks a lot, > Marcos > > On Wed, Jul 28, 2010 at 9:00 PM, Laurence Marks > wrote: >> >> This could be quite a lot of work. Some simpler suggestions: >> >> 1)

[Wien] LDA+U changed between the versions?

able. > > Has something drastically changed in the way how LDA+U is implemented or in > the way how it interacts with spin-orbit? > > Thanks! > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theoc

[Wien] LDA+U changed between the versions?

download? > > Thanks, > > Jianxin > > > > On Aug 2, 2010, at 3:45 PM, Laurence Marks wrote: > >> Two comments: >> >> 1. There was a bug in the density matrix mixing which was introduced >> with the hybrids (around Wien2k 8.X) which is correcte

[Wien] error message in mini.error file

e 12 ? ?ETEST: .01505000 ? CTEST: .436 > ec cc and fc_conv 1 1 1 > > STOP >> ?(mini) PORT stopped -> exit > > In the file mini.error, I have the following message: > STOP in MINI, FORCES small > > Does it mean that my calculation is finished? I have a doubt because of the

[Wien] LDA+U changed between the versions?

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

[Wien] LDA+U changed between the versions?

g. :DIS), but the density matrix not -- this is then an unfeasible solution (called a trap). I suspect this has happended many times in the past and been mistaken for a real solution. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive

[Wien] mixer error

t of physics,Tarbiat Moallem university of Sabzevar, > Sabzevar,Iran > > _______ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materia

[Wien] problem with running of several simultaneous sessions

n for such behavior and would be extremely > thankful for any suggestions and advices. > _______ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Departmen

[Wien] Limits for hybrid mixing coefficients

of a d-level (or f) goes to zero? Any comments from anyone. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web

[Wien] severe bug in LDA+U or HYBR calculations in complex case (no inversion symmetry

>> Fax: (505) 665 4063 >>> Emai: jxzhu at lanl.gov >>> Email (backup): physjxzhu at gmail.com >>> URL: http://theory.lanl.gov >>> ### >>> >>> >>> >>> >>> >>> ___ >>

[Wien] Fortran compiler compilation problem

ology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Depar

[Wien] Fortran compiler compilation problem

chmod a+x ./secore 2010/9/3 shamik chakrabarti : > Dear?Laurence Marks Sir, > I have tried with the option su to root. But even after moving to root shell > the same dialogue is appearing after the command ./install.sh.and > I am not able to proceed further...Thanking You, > wi

[Wien] Fortran compiler compilation problem

find ./ -name secore or similar. Find the file and check it's permissions. This is not a Wien2k problem, rather something of general unix nature so should not be on this list. 2010/9/3 shamik chakrabarti : > Dear Laurence Marks Sir, > ?I have tried with the option chmod 755 ./secore..

[Wien] problem in execution

____ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern Uni

[Wien] Freestanding Pb slab calculation

I am trying to calculate the band structure of a free standing Pb slab > of 6 ML thickness and 12 ML of vacuum for different lattice parameter. > Starting with a =4.95 ? the SCF cylce converges, but ?my band structure > along M-G-M looks strange, thats why I need help in order to fix the

[Wien] Freestanding Pb slab calculation

Oh, and use 120 (not 60) for the angle, avoids more problems apart from being correct (60 is wrong!) On Tue, Sep 7, 2010 at 9:20 AM, Laurence Marks wrote: > So many things > > 0. 6 layers of Pb and 12 of vacuum is strange. I normally use 2/3 > crystal, 1/3 vacuum. > 1. D

[Wien] ACML and gfortran strange segfaults.

ee-form -O2 >>> ? ?current:LDFLAGS:$(FOPT) -lpthread >>> ? ?current:DPARALLEL:'-DParallel' >>> ? ?current:R_LIBS:-L/opt/acml4.4.0/gfortran64/lib -lacml >>> ? ?current:RP_LIBS:-L/opt/scalapack/lib -lscalapack -lblacsF77 -lblacsC >>> -lbl

[Wien] Band-gap for Meta-GGA with 10.1

to be documented). -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commissi

[Wien] Slab convergence

elps the convergence... > > Maybe I could decrease the amount of k-points to have faster iterations with > even lower mixing parameter ? > > Regards, > Lukasz > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at &g

[Wien] Slab convergence

N.B., of course when you compare to the number of k-points for bulk Au remember to use the primitive cell volume. On Sun, Sep 12, 2010 at 8:21 AM, Laurence Marks wrote: > Some comments: > > 1. 100 k-points for a surface is a lot. What I suggest you do is > determine how many k-poi

[Wien] Slab convergence

same "WARNING: R0 for atom ? ?1 > Z= 79.00 too big" warning, and then during SCF run the programs gets stuck > on a first LAPW2, it does not give the error, but the LAPW2 continues > forever... Thus probably there is something wrong with my LAPW2, or perhaps > my Wien2k_10 is

[Wien] Slab convergence

e I assume it will never > end). > > I suspect things are still not properly installed, however, this does not > explain why bulk Au calculation works fine... > > Maybe you could suggest some simple tests I could do ? > > Regards, > Lukasz > > > > > On

[Wien] Slab convergence

f+0w > error: command ? /local/WIEN/lapw2c uplapw2.def ? failed > >> ? stop error > > > > and the STDOUT: > > File: STDOUT ? ? ? ? ? ?Line 1 Col 0 ? ? ? 144 bytes > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 100% > ?LAPW0 END > ?LAPW1 END > ?LAPW1 END >

[Wien] Slab convergence

probably have no effect. Do a grep -e :NEC to see if you are losing density from high-energy core states and need to move them into the valence regime. I would not increase RMT's, you could run into other problems. Good luck. > > Regards, > Lukasz > > > > > On 9/13/2

[Wien] trouble compiling WIEN2k

gt; ThPD, BARC, > India > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ > Wien mailing list > Wien at

[Wien] Slab convergence -- continuation

a lot >>> of CPU time, the lapw1 computation time seems to triple. Please let me know >>> what other parameters I should >>> try to change to increase the convergence efficiency. >>> >>> Another question: why is my automatic RMT program not able to set R

[Wien] Slab convergence -- continuation

0.174D+00 |PRATT|= 0.679D-01 ANGLE= ?18.9 DEGREES > :DIRB : ?|BROYD|= 0.600D+00 |PRATT|= 0.681D+00 ANGLE= ?89.4 DEGREES > ? ? ? MSEC1 MIXING SCHEME WITH 0.023 > :ENE ?: ** TOTAL ENERGY IN Ry = ? ? ?-764463.66314145 > :DIS ?: ?CHARGE DISTANCE ? ? ? ( 1.7094630 for atom ? 21 spi

[Wien] Slab convergence -- continuation

a centro-symmetric cell will probably solve your problems. On Sat, Sep 25, 2010 at 5:33 PM, Laurence Marks wrote: > There is nothing wrong, it is converging slowly and my guess is that > it will need 60-80 iterations as you currently have it modelled. If > you have only run it for 20 i

[Wien] Slab convergence -- continuation

will > keep working on this, but maybe there is some procedure I should use to get > the inversion symmetry (to get rid of the complex version of the program). The structure you sent is P4mm, with only one Fe. This about it, it is not that hard. > > Regards, > Lukasz --

[Wien] Slab convergence -- continuation

nyway, I will keep working on this. > > Regards, > Lukasz > > > > On 9/26/2010 7:30 PM, Laurence Marks wrote: >> >> On Sun, Sep 26, 2010 at 11:57 AM, Lukasz Plucinski >> ?wrote: >>> >>> ?Dear Laurence, Prof. Blaha, >>> >>> &g

[Wien] Self consistent LDA+U in WIEN2k 10.1?

mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email

[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

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

[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

of the error and > decided to use ifort 11 instead. In this case there are no error messages. > > Best regards, > ? Maxim Rakitin > ? South Ural State University > ? Chelyabinsk, Russia > ? email: rms85 at physics.susu.ac.ru > ? web: http://www.susu.ac.ru > > > 02.12.

[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

I compiled lstart using Intel Composer software (ifort 12.0) >>> with the following options: >>> -FR -mp1 -w -prec_div -pc80 -pad -align -ip -DINTEL_VML -O3 -xHost -C -g >>> -traceback >>> >>> The -traceback option doesn't return all necessary info

[Wien] space group p-3m1 (164)

> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N

[Wien] convergence of slab calculations

nd passivation layers). > Could someone give me the advice. > Is such behavior normal ? if not, what is wrong with my calculations? > > Beforehand thankful, > > Kakhaber Jandierei. > > > > > > ___ > Wien mailing list >

[Wien] About the geometry optimization

ong Zhao > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive

[Wien] Wien2k install compiling error?

ing Makefile in SRC_txspec > ??? No Makefile.orig in SRC_usersguide_html, leaving directory. > ??? No Makefile.orig in SRC_w2web, leaving directory. > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theoc

[Wien] Error in LAPW1 'Unknow' - SIGSEGV, contact developers

Unfortunately tracking down problems with mpi is not very easy. I suggest that you check some of the tests that come with you mpi installation to verify that they work, and there may be some standard tests in scalapck as well. It is most likely that there is something wrong in libraries, how mpi is

[Wien] Error in LAPW1 'Unknow' - SIGSEGV, contact developers

> ARCH ? ? ? ? ?= ar > ARCHFLAGS ? ? = cr > RANLIB ? ? ? ?= ranlib > # > # ?The name of the libraries to be created/linked to > # > SCALAPACKLIB ?= $(home)/libscalapack.a > BLASLIB ? ? ? = /v/linux26_x86_64/opt/acml/4.3.0/pgi64/lib/libacml.a > LAPACKLIB ? ? = /v/linux26_x

[Wien] parallel

ac.at<http://mc/compose?to=blaha at > theochem.tuwien.ac.at> > WWW: http://info.tuwien.ac.at/theochem/ > ------ > ___ > Wien mailing list > Wien at zeus.theoche

[Wien] Problem Related to bandstructure

You get different bandstructures becausethey are different! Please think about it... On Jan 15, 2011 8:12 AM, "SANJAY KUMAR SINGH" wrote: > Respected Prof. P. Balaha and all wien2k users, > > I am calculating band structure with LSDA+U (including spin orbit). > Then I found different band str

[Wien] MPI problems

Most probably you have a problem in the initial setup, less likely is an mpi problem. Please verify first that this particular case will run in non mpi mode, k-point parallel. If it does, please check the mail list history for openmpi. You need to compile correctly, use a recent enough openmpi ve

[Wien] WARNING : Please restart anew from final position

2010) but unfortunately without any replied suggestions. > > Beforehand thankful, > > Kakhaber Jandieri > / > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] WARNING : Please restart anew from final position

fully relaxed > supercell and accordingly as precise STM image as possible. > > Could you give me an advice: > 1) are my suggestions reasonable? > 2) Will the reduction of RMT(N) solve the problem? > 3) Is it reasonable to renew the calculations with ?partially relaxed? > supercell a

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