[Wien] Simultaneous run of lapw1 -up and -dn

of a cluster? Or lapw1/2 -dn must use output data of lapw1/2 -up? If so, could you please say what files exactly are needed by lapw1/2 -dn routines. Thanks. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080

[Wien] struct file of Fe

Hi Shamik, Swaty, I met this problem some time ago. As it turned out, it's enough to run 'x symmetry' to add correct symmetry operations to case.struct file. You don't need to perform full init operation for it. Best regards, Maxim Rakitin Postgraduate student South Ural State

[Wien] Problem with DOS for Fe-Pd system

2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 13:29:51 UTC 2008 *Fortran compiler:* 10.1.015 *MKL libraries:* 10.0.3.020 (em64t) -- Best regards, Maxim Rakitin South Ural State University, Chelyabinsk, Russia

[Wien] Mailing-list

I'm seeing all your previous message. It begins by Dear Wien2k Users and Developers, and ends by I will be thankful for any suggestions. Kakhaber Jandieri. Have you attached something? There is a rule that your attachments should be no more than 40 KB. Best regards, Maxim Rakitin

[Wien] Problem with SCF restart after crash

by the following command: runsp_lapw -p -NI -ec 0.0001 -cc 0.001 -i 200. Could anybody help me please? Thanks in advance. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http

[Wien] compilation error

/mklvarsem64t.sh This command automatically writes $INCLUDE variable, which is needed to find mkl_vml.f file. Use appropriate MKL path and type of your system (32, 64 or em64t) and place this command to your .bashrc or .cshrc file. I hope this will help you. Best regards, Maxim Rakitin

[Wien] geometry optimization with spin-orbit interaction

problem. I hope that will help you. Best regards, Maxim Rakitin 03.10.2010 11:17, Zhiyong Zhang ?: Dear All, I have a few questions about geometry optimization. Is it possible to do geometry optimization with spin-orbit interaction? If so how do I set it up? I tried the following

[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')

. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')

for the ifort compiler ? Am 22.10.2010 11:39, schrieb Maxim Rakitin: Dear WIEN2k experts, I tried to compile WIEN2k_10.1 on the cluster of my university (SuSE linux, Xeon 53XX processors), but I got an error during the process: usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64

[Wien] Bad Header Error after SCF cycle in TiC and NaCl problems

Hi, Any modern Linux distribution has some types of browsers and email clients, so you don't need to reboot to write a message in the mailing list. As your email in gmail.com domain, there is nice interface in your email box, so you are able to write a mail from there using e.g. Firefox. In

[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')

The problem was connected with linker on the cluster. IT team has fixed it. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 23.10.2010 15

[Wien] Compilation problem of lapw0_mpi(fftw)

CC=icc FC=ifort F77=ifort --enable-mpi Try to reinstall fftw and recompile lapw0. I hope that will help you. Best regards, - Maxim Rakitin 26.10.2010 13:45, Hiroki Takahashi ?: Dear WIEN2k Users, I am trying to install WIEN2k_10.1 on a cluster computer. But I got an error in compiling

[Wien] Problem with force minimization

on structure optimization here: http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf. You can find all answers on your question in the document. Best regards, - Maxim Rakitin 26.10.2010 13:36, Saeed Bahramy ?: Dear all, I'm trying to do force minimization using WIEN2K. I've

[Wien] Problem with force minimization

Dear Saeed, What is the maximum value of forces in your calculations now? By default, minimization stops when the forces are less than 2.0 mRy/a.u. (case.inM file, the first line, the second field), if you didn't change it for less value. Best regards, - Maxim Rakitin 26.10.2010 14:17

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

-xHost -C -g -traceback The -traceback option doesn't return all necessary info, so -C and -g options give more details. I haven't found the reason 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

[Wien] Segmentation fault occured

calculation. Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 16.12.2010 14:10, msoumeli at physics.auth.gr ?: Dear Wien2k users, I am using the latest version of WIEN2k (WIEN2k_10.1

[Wien] A problem about the parallel compilation

'l' letter at the end of .html was missed. Correct link is http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013900.html 28.02.2011 11:08, Maxim Rakitin ?: Hi, Please see this link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013900.htm Perhaps this can

[Wien] Different Rmt's for atoms of one type

to perform further procedures - nn gives me information about overlapping spheres. Can I use Rmt(Fe)=2.4 a.u. in all volume of my supercell except of the nearest iron atoms? Thanks in advance for your answers. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk

[Wien] Different Rmt's for atoms of one type

/reg_user/faq/rmt.html . 2011/4/21 Maxim Rakitin rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru Dear WIEN2k community, Is it correct to perform calculations with different Rmt radii for atoms of one type, e.g. Fe? I need to calculate total energy of a systems

[Wien] Different Rmt's for atoms of one type

a similar result. 2011/4/21 Maxim Rakitin rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru: Thank you Evgenia, I've already seen that link, but I'd like to get information why it is not possible from physical point of view. Maxim

[Wien] Different Rmt's for atoms of one type

for your answers. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http

[Wien] LAPW2 crashed when running in parallel

Hi, It looks like Intel's mpirun doesn't have '-machinefile' option. Instead of this it has '-hostfile' option (form here: http://downloadmirror.intel.com/18462/eng/nes_release_notes.txt). Try 'mpirun -h' for information about options and apply appropriate. Best regards, Maxim Rakitin

[Wien] LAPW2 crashed when running in parallel

and 8 lines of r1i0n1 node. One more thing you should check is $WIENROOT/parallel_options file. What is its content? Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 01.11.2010 9:06, Wei Xie ?: Hi Maxim, Thanks for your reply! We tried

[Wien] Gd5Si4 calculations freeze

output is for lapw1para script, not for actual lapw1c_mpi programs. The same situation is for lapw0/2. Thank you. Best regards, Maxim Rakitin Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 01.11.2010 11:48, Peter Blaha ?: When the EF WARNING occurs during

[Wien] LAPW2 crashed when running in parallel

, thanks for your help! Cheers, Wei On Oct 31, 2010, at 11:27 PM, Maxim Rakitin wrote: Dear Wei, Maybe -machinefile is ok for your mpirun. Which options are appropriate for it? What does help say? Try to restore your MPIRUN variable with -machinefile and rerun the calculation. Then see

[Wien] bug in join_vectorfiles

Dear Prof. Blaha, What areas can whis bug affect on previous builds? Will it cause any problems with usual runsp/min_lapw calculations? Thanks. Best regards, Maxim Rakitin Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 19.09.2011 17:37, Peter Blaha ?: Thank's

[Wien] errors during instalation.

Did you source Intel environment variables? They can be found in intel install dir in bin directory. Could you please provide a log of the installation? Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http

[Wien] core dumped

Try this link: http://registrationcenter-download.intel.com/akdlm/irc_nas/2096/l_fcompxe_2011.3.174.tgz. I hope it's not prohibited in the mailing list to publish links to the Intel compilers. Actually you can follow the link which Intel sent you after the registration, then select a product

[Wien] Error at lapw1 cycle

Please see my comment there about how to find it: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015688.html. Maxim 28.11.2011 22:02, EGUCHI Gaku ?: Dr. Laurence Marks, Thanks a lot for your quick reply. I checked the mail readily but it seems a different problem,

[Wien] Error at lapw1 cycle

/l_fcompxe_2011.3.174.tgz. Best regards, Maxim 29.11.2011 11:40, EGUCHI Gaku ?: Dear Dr. Maxim Rakitin, Thanks for your reply. But it seems that the download page was already removed. Best regards, Gaku Eguchi (11/11/29 4:08), Maxim Rakitin wrote: Please see my comment there about

[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***

Dear all, As for Intel compilers/mkl, Update 4 of Intel Composer XE works fine with different WIEN2k versions (I tested it on 09.2 and 11.1). Dest regards, Maxim Rakitin SUSU, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 22.12.2011 18:10

[Wien] help

information to help you now. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 26.12.2011 12:14, arqum hashmi ?: --- On *Sun, 12/25/11, arqum hashmi /arqumhashmi at yahoo.com/* wrote: From: arqum hashmi

[Wien] thanks

I meant if you selected/checked that option: In a case of TiC you shouldn't do it, bacause you have TiC.in2 without 'c' letter in the end of the name, which means 'real' calculation. Maxim 26.12.2011 12:55, arqum hashmi ?: thanks a lot sir Maxim Rakitin of your guidance. yes i used

[Wien] help

Try 'x dstart' NOT 'x dstart -c'. Send us a detailed log of what you do during the initialization of the calculation. It's very difficult to guess what you have on your computer and what commands you enter. Maxim 26.12.2011 14:03, arqum hashmi ?: dear users Thanks a lot especially sir

[Wien] Intel Composer xe sp1.8.273

Hi Marcin, I tried l_fcompxe_2011.8.273.tgz on my Open SUSE 12.1 (Intel Core 2 Duo processor) with WIEN2k 11.1, it compiles and works fine without any problems. Update 6 on this system produced crashes on the same calculation. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia

[Wien] urgent help required

a description of possible reasons of the error in a mailing list of another calculation package: http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html Search for more information in WIEN2k mailing list. Providing your options can be a good idea. Best regards, Maxim Rakitin

[Wien] Question about units of bulk modulus B0

Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru

[Wien] DOS of isolated H atom

get zero values. Does anybody have any idea what I did wrong? Is it possible to plot DOS of isolated atoms in principle? Thank you in advance. -- Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http

[Wien] [?? Probable Spam] Re: DOS of isolated H atom

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]quot; im Auftrag von quot;Maxim Rakitin [rms85 at physics.susu.ac.ru

[Wien] [?? Probable Spam] Re: Re: DOS of isolated H atom

Dear Stefaan, Thanks for useful information. Maxim 10.09.2012 20:08, Stefaan Cottenier ?: Thanks for your reply. I'd like to integrate the density of states to check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k? Have a look in case.outputtup/dn : next to the

[Wien] Regarding Wien2k parallel installation

Please see http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013890.html how to configure your fftw2 libs. It should help. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 02.07.2012 3:16, Kondaiah

[Wien] arrows program on Windows

correct name. Could anybody help me to make it working? Should I attach any files? Thanks, Maxim -- Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru -- next part -- An HTML attachment