[Wien] help me pl.

Dear Prof. Gerhard, I have core i7 machine and have installed wien2k 11.1 version installed. We are using the l_fcompxe_intel64_2011.5.220 version installed in it. When we run the code for system with many atoms, we get errors : install glibc; although we have installed it already. please can you

[Wien] request

Dear wien2k users, If any one has used the wien2k code (11.1 v) in core i7 machine with CENTOS 6 linux, and ifort composer xe (May 2011), please can you send me the OPTIONS in the insttalation of wien2k. Thanking you, R.K.Thapa India -- next part -- An HTML attachment was s

[Wien] request

t because an update is available) > > Ciao > Gerhard > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > > Von: wien-bounces at zeus.theochem.tuw

[Wien] request

> 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 > "Ramkumar Thapa [r.k.thapa at gmail.com] > Gesendet: Dienstag, 6. Dezember

[Wien] any doc

Dear Dr. Gerhard I have gone thru your doc *Fecher_CompileIntel.pdf.* Althoguh very useful for older machines and old iforts. Have you got such doc for latest machinesn like corei7/Xeons and composerxe ifort/mkl compilers. Regards Prof.R.K.Thapa Mizoram Univ. India -- next part

[Wien] Re : Need help regarding Wien2k installtion (SANJAY KUMAR SINGH)

Dear Sanjay I have installed wien2k in CENTOS 5.1 (64 bit)(linux OS) with ifc 10.0 and mkl 9.1 in my corei3 machine. Please let me know if successfull with UBUNTU 10 LTS. Best wishes, Prof.R.K.Thapa Physics department Mizoram Univ. Aizawl = 2012/1/15 SANJAY KUMAR SINGH > Res

[Wien] Re : Need help regarding Wien2k installtion (SANJAY KUMAR SINGH)

Dear Dr. Sanjay Thanks for your warm wishes.Wishn u also a happy Makar Sakranti. Prof.R.K.Thapa === 2012/1/15 SANJAY KUMAR SINGH > Respected Prof. R K Thapa Sir, > > Greetings for new year and warm wishes on makar sakranti. > Sir, I will certainly inform you when I will get success in in

[Wien] Compilation error in wien2k

Dear Dr. Sanjay, We are running wien2k code(2008) in centos5.1(64bits) with ifort 10.1.021 and mkl 9.1 with no problems at all.We have installed it in HP Laptop with corei3 processor. Also, in centos 6.0 (64), we have installed wien2k 11.1 ver with ifort composerxe-2011.5.220 updates and mkl 12.0 i

[Wien] installation of wien2k 11.1 in ubuntu

Dear Dr. Sanjay First of all my hearty Congratulations for installing Wien2k 11.1 code on Ubuntu 10.04.3 (64 bit) on Dell Core i3 laptop of 3 GB RAM with Intel FORTRAN composerxe2011.3.174. May i request you to kindly send me the OPTION file (in wien2k code) and the .bashrc file that you have creat

[Wien] miller indices

Hi wien2k users, can any one tell me how miller indices can be defined in wien2k calculations. R.K.Thapa India -- next part -- An HTML attachment was scrubbed... URL:

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

Dear Allam Your NUMBERS pertains ro what ?? Prof.RKThapa India == 2012/1/26 Ali Allam > Dear all > > I am Ali ALLAM, 2nd year PhD > > > I work on WIEN2K from about 1 month > > > In my thesis, i must calculate the DOS of my crystals (that they are * > TETRAGONAL*) using the WIEN2K softwa

[Wien] compilation problem for the installation of wien2k

Dear MPG, We will start with Dibya's i5 machine. I will get back to you with suggestions later ok. Prof.R.K.Thapa Mizoram University Aizawl INDIA === 2012/2/7 Madhav Ghimire > Dear Wien users, > I have installed centos 6 in my pc and successfully installed the fortran > compiler as

[Wien] Fwd:

http://www.corsibarmanitalia.it/1l605l.php

[Wien] problem

Hellow Prof. Fetcher, Lawrence and Peter, I have corei7 machine and tried to install wien2k 11.1 in it with centos 6 OS, and composerxe-2011.5.220 (ifort&mkl). SCF runs ok with simple system like TiC; but I when I run the scf with many atoms in the unit cell, it give error as : SIGSEGV, segmentati

[Wien] problems with wien2k 11 installation

Dear Profs. Gerhard Fetcher, Peter and Lawrence, I had installed wien2k 11.1 ver in my corei7 machine with ifort composerxe-2011.5.220 (mkl 10.3). I could run TiC very well and results of density,DOS and bandstructues are ok. However, when I run it for rare earth compounds like EuFeP, it gives er

[Wien] installation of wien2k

Hi Gerahrd, Lawrence and Peter, We have installed successfully wien2k 10 & 11 vers. in cenos 6 and sicentific linux OS but with ifort composerxe 2011.1.080 in my corei7 laptom. We could now run big cases with many atoms ans also spin polarised systems. However one has to be careful with the library

[Wien] installation errors

Dear Zahra Perhaps some lib 32 files are required to be installed. Same had happened when we installed wien2k 11 in Centos 6. All the best. Prof.R.K.Thapa Mizoram University Aizawl INDIA On Thu, Dec 20, 2012 at 11:56 PM, Zahra Talebi wrote: > hi every body. we just tried to instal wien2k 11 on th

[Wien] Commandline: x nn

Reinstall wien2k code without errors. Prof.R.K.thapa India = On Sun, Apr 29, 2012 at 8:16 AM, Gavin Abo wrote: > As the error indicates, the executable file nn is missing. > > Recompile all in siteconfig (selection R, then A) should fix the problem > except if compile time errors are rep

[Wien] (no subject)

Respected Prof. Blaha, I am awfully sorry how this has happened in linkedin. I have not done nothing with this but you had been disturbed. As you can see I m one of the oldest user and senior too. I regret how this spam has done such thing. I seek apology for this disturbances. Prof.R.K.Thapa =

[Wien] daily wien2k mails

Sir, I was earlier receiving daily wien2k emails in my rktt at sancharnet.inaccount. Now this email id of mine is inactive due to tecnical problems during last one year and I do not have access to all the educative emails which I used to send and receive. May I therefore now request you to change t

[Wien] linearisation energy

Hellow WIEN2k users, Can any one tell me how to change the linearisation energy, in which file to change. Thanks in advance. R.K.Thapa INDIA -- next part -- An HTML attachment was scrubbed... URL:

[Wien] thanks

Thanks a lot for helping me to subscribe to daily wien emails. I am now receiving the emails in r.k.thapa at gmail.com. Regards Dr.R.K.Thapa -- next part -- An HTML attachment was scrubbed... URL:

[Wien] fftw2 mpi fortran wrappers

Whats your OS and the fortran compiler. RKThapa Mizoram Univ. India === On Tue, Jun 15, 2010 at 11:05 PM, 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 wrappers (just C), and > my C is horribl

[Wien] energy bands plot

Hellow everybody, Can any one tell me where do one find the data for plotting the energy bands along various symmtery directions. I want to use other package for plotting the band diagrams. Thanks R.K.Thapa India -- next part -- An HTML attachment was scrubbed... URL:

[Wien] wave function information

Dear Prof. Peter, With regard to querry by Zhang, I am still confused with your answers to finding the wavefunctions. The novel method adopted in wien2k code by using DFT/FP-LAPW is really outstanding. I am also interested in getting the wavefunctions/orbitals for a particular case which correspon

[Wien] LSDA+U calculation

Dear Dr. Uday, The article by Madsen and Novak "Calculating the effective U in APW methods. NiO" might help you. All the best, R.K.Thapa Mizoram University On Fri, Aug 27, 2010 at 9:47 PM, wrote: > Dear WIEN2K user, > > How one can find out the values of on-site Coulomb repulsion(Hub

[Wien] laptop can work faster than a typical good cluster!

Dear Dr. Saeid, I really appreciate your statements on using the laptops for ab initio calculations. Please continue feeding such suggestions which is really helpful for people like us. Regards, R.K.Thapa Mizoram University INDIA === 2010/10/15 Saeid Jalali > Dear All, > > >

[Wien] Fortran compiler compilation problem

Dear Sahmik, One need to install the compiler/mkl files under ROOT user only. All the best, R.K.Thapa = Physics Deptt, Mizoram University Aizawl 2010/9/3 shamik chakrabarti > Dear wien2k users, > > I want to install wien2k_08. For that I am trying to

[Wien] Fortran compiler compilation problem

shamik chakrabarti > Dear Ramkumar Thapa Sir, > > I have tried to install both fc and mkl under root user..but stil I > have the same problem.by the way I am trying to install in the system by > connecting it to my laptop through LAN connection..is that may be > cr

[Wien] How to find lattice constant?

Cube root of optimised volume is theoretical lattice constant RKThapa Mizoram University === On Mon, Sep 13, 2010 at 10:26 PM, swati chaudhury wrote: > Hi, > what is lattice type of your system? Is it hexagonal? From optimum vol you > can easily get lattice const by using formula, which

[Wien] installing linux in icore3 systems

Dear wien2k users, I am not able to install CENTOS 5.1 in icore3 laptop which had windows 7 already installed. Always error message appears. Is it due to non-compatibility of CENTOS with icore3 or else.Can any one suggest inwhat way to install linux, and which one is suitable for working with wien2

[Wien] installing linux in icore3 systems

e, Ubuntu, Mandriva etc. > > Regards, > Wen > > > --Original Message-- > From:"Ramkumar Thapa" > To: > Cc: > Subject:[Wien] installing linux in icore3 systems > Date:02/16/2011 11:53:04 PM(+0530) > >___

[Wien] A problem with icc and wien2k

Dear Dr. Eguchi, I am just surprised how you managed on Intel N270.However, thanks a lot for the information. Regards, R.K.Thapa India == On Fri, Feb 25, 2011 at 9:34 AM, EGUCHI Gaku wrote: > Dear Gerhard H. Fecher and R.K.Thapa > > Sorry for missing the processor information. > > process

[Wien] compilation

Redhat which version?? R.K.Thapa India 2011/5/13 Saad Omran > Actually, I am trying to install it on Redhat. Are you using Redhat as > well? > > Thanks, > SAAD. > > > > Dr. Saad Hamad Binomran > > Assistant professor, Computational Condensed Matter Physics > > Physics a

[Wien] BoltzTrap

Der users of wien2k, can BoltzTranp code be downloaded by registered users. 2011/5/15 Mojtaba Zareii > Hi dear WIEN2K users > > I was going to use WIEN2K?s results to study the transport properties of Al > by BotzTrap code . So I needed three files, i.e. ?case.struct? , > ?case.intrans? and ?ca

[Wien] BoltzTrap

nstitut 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 > "Ramkumar Thapa [r.k.th

[Wien] Installation Doubt...

Hi there, Have first FORTRAN 95 compiler and MKL appropriate to your linux OS. Once these are installed, untar the wine2k code to a folder, unzip it and ./expand_lapw followed by ./siteconfig_lapw. Most important to see is your OPTIONS file. Finally run ./userconfig_lapw. After this setmyour w2web

[Wien] Installation Doubt...

Hellow Dr. Mahendran, Have first FORTRAN 95 compiler and MKL appropriate to your linux OS. Once these are installed, untar the wine2k code to a folder, unzip it and ./expand_lapw followed by ./siteconfig_lapw. Most important to see is your OPTIONS file. Finally run ./userconfig_lapw. After this s

[Wien] argv1: subscript out of range

Dear Shamik, Check your rmt values?? R.K.Thapa India 2011/5/27 shamik chakrabarti > > Dear Wien2k users, > > We have just installed wien2k in a laptop(COMPAQ) having core2duo > processor. Wien2k has been installed properly after compilation of all > files. To test it for Fe when we use structura

[Wien] error during compilation (siteconfig_lapw)

Dear Shamik, Your options : current:LDFLAGS:-L/home/avijitghosh/intel/fc/10.1.018/lib -static-intel -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/home/avijitghosh/intel/composerxe-2011.4.191/mkl/lib/ia32 -Bstatic -lmkl_lapack -lmkl_ia32 -

[Wien] error during compilation (siteconfig_lapw)

> Von: wien-bounces at zeus.theochem.tuwien.ac.at [ > wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von > "Ramkumar Thapa [r.k.thapa at gmail.com] > Gesendet: Dienstag, 31. Mai 2011 09:24 > Bis: A Mailing list for WIEN2k users > Betref

[Wien] Fwd: error during DOS calculation

Dear Shamik, Pl. check with the type of your processor-32/64 bit??Accordingly you will have to do set up in OPTIONS. Best wishes R.K.Thapa = 2011/5/31 shamik chakrabarti > > > -- Forwarded message -- > From: shamik chakrabarti > Date: Sun, May 29, 2011 at 10:

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

Dear Shamik Please try these changes in OPTIONS. Best wishes, R.K.Thapa Mizoram Univ. Aizawl FR -mp1 -w -prec_div pc80 -pad -ip -DINTEL_VML LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/046/lib/intel64 -i-static-intel -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread current

[Wien] Boltztrap

Dear Wieners,

[Wien] tran. prob.

Hi Wien2k users, Along with Grad, I also put the same question: WHERE CAN ONE FIND THE TRANSITION PROBABILITY OUTPUT IN THE CODE. R.K.Thapa Mizoram University India -- next part -- An HTML attachment was scrubbed... URL:

[Wien] transition probabilities

Thanks a lot Prof. Peter, this was our problem also. R.K.Thapa India On Thu, Jun 30, 2011 at 5:54 AM, Peter Blaha wrote: > Whithin the core-valence spectroscopies and the XSPEC package, the energy > dependent radial transition matrix elements are given in case.m1 and > case.m2. They