[Wien] google search

solution. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311

[Wien] google search

I noticed that the google search of the mailinglist does not work. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep

[Wien] in1new or in1ef

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No. :+98-0311-793 2409 E-mail

[Wien] mbj

limited computational facility, we cannot perform many tests. So, your comments are very valuable for us and will be deeply appreciated. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science

[Wien] mbj

Two corrections in the following contribution: Fe1.scf should be changed to Fe2.scf Fe2.scf should be changed to Fe3.scf Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University

[Wien] mbj on Diamond

) to the mailing list. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office

[Wien] mbj on Diamond

Dear Peter, I compared it with the last original brj.f. You really made substantial changes. Thank you very much for your nice effort on brj.f. I recompiled the lapw0 replacing your new brj.f file. But, unfortunately, our case stopped at the first cycle with the following error in lapw0:

[Wien] mbj on Diamond

bit problem. Kind regards, Saeid. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office

[Wien] mbj of Diamond

usersguide. Thank you for your friendly and valuable co-operation. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep

[Wien] mbj of Diamond

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No. :+98-0311-793 2409 E-mail :sjalali

[Wien] mbj of Diamond

again. I will report back the result at the end of this evening. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys

[Wien] *** SPAM *** [5.7] Re: mbj of Diamond

for the final result. Here, we are deeply thankful to Peter Blaha and Martin Kroker for their valuable contributions to this work. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan

[Wien] mbj

Dear Peter, The mbj calculations were well converged for our carbon-based compound with week van der Waals interactions among each clusters in the unit cell. We doped impurity endohedrally into the carbon-based compound. Therefore the symmetry of the system decreased, and the number of

[Wien] MBJ Problem

for our case and the MBJ for other simple cases? Why a hard disk with FC12 cannot run MBJ for our case, but can run the MBJ for other simple cases? Why changing the hard disk with FC12 can fix the problem? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid

[Wien] libstdc++.so.5

. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No.:+98-0311

[Wien] *** SPAM *** [5.7] libstdc++.so.5

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No.:+98-0311-793 2409 E-mail :sjalali

[Wien] libstdc++.so.5

Process Parsing package install arguments Package compat-libstdc++-33-3.2.3-64.i386 already installed and latest version Nothing to do Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University

[Wien] libstdc++.so.5

Dear Prof. Kroeker, Thank you very much. Your guess is perfect. The link exactly contains and discusses my problem. Now the problem is nicely fixed. Thank you again. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics

[Wien] inclmcopy setup

(with similar symmetries) should be even for doing AFM calculations. If you have 6 Pu atoms, you can define the up-dn-up-dn-up-dn ordering: ^ || v Maybe you need to make double the structure along Z-axis. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali

[Wien] inclmcopy setup

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4776 Fax No.:+98-0311-793 2409 E

[Wien] mbj on Diamond

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No. :+98-0311-793 2409 E-mail

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

is compiled and the whole of the code works smoothly. ? Is something changed in the lapw0 of the new version so that we must consider additional tasks for compiling the mpi version of the code? ?? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

Hi?Laurence, Thank you for your prompt reply. The problem is fixed by changing the?-DFFTW3 to?-DFFTW2! How did you find that? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

/lib -lfftw3_mpi -lfftw3 $(R_LIBS) ?? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3 PS: For best performance on Intel-systems in sequential mode, see the comment in the UG? Chapter 11.1.1 about the mkl interface to fftw2xf? (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

enabling?mpich-1.2.7p1, and reinstalled the code successfully with??l_cprof_p_11.1.073_intel64, mpif90 of mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3 on an AMD system as well.? From: Saeid Jalali s_jalal...@yahoo.com To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thursday

[Wien] permop.f

) But, it is not clear what changes should be made. In addition, the latter permop.f is not in the SRC_lapw2 of the latest version of wien2k code, version 12.1. It is? not also in the TRIQS code. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali

[Wien] runsp_lapw -hf -p

program:create_stars.f: ? ? ? ?if (nok .eq. 0) stop 'error in create_stars 2' Can be this problem due to the MPI parallelization?? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI

[Wien] runsp_lapw -hf -p

at zeus.theochem.tuwien.ac.at Cc: Saeid Jalali s_jalali_a at yahoo.com List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thursday, March 14, 2013, 8:13 AM When you execute run_kgenhf_lapw, at the 2nd line on your screen it is written Use identical inputs for both runs (number of k-points / shift). In your case

[Wien] x kgen -hf

$file.klist_rfbzendif-end--- Two last lines of the script can be removed if we exchange the locations of the x kgen -hf and x kgen -fbz and their associated mv commands. Right? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali

[Wien] Vacuum is not optimized, why?

thickness increases. The NMATMAX is already13000 in param.inc. We will increase it and recompile the lapw1 and make sure that it is unchanged.? Thank you again for you valuable comment. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi

[Wien] mpif90

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435 Office ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail

[Wien] two problems in the WIEN2k web site

this information in the Mailman error logs. Your attention to these problems are highly appreciated. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744

[Wien] two problems in the WIEN2k web site

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435 Office ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail

[Wien] magnetic with Wien2k

an appropriate input file for the LAPWDM program (case.indm) and another appropriate file for the ORB program (case.inorb). I suggest to read the users guide for more detail. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics

[Wien] TB-mBJ for a metal?!

. But, we are not sure.Any comments will help us. Thank you. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys

Re: [Wien] WIEN2k_13

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys.   :+98-0311-793 2435 Office               :+98-0311-793 4776 Fax No.            :+98-0311-793 4800

Re: [Wien] (no subject)

It was answered, see the following link: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08931.html   Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar

Re: [Wien] Error in mBJGGA

Dear Sajjad, I made a mistake in case.in0_grr by selecting indxc value 55  instead of 50, and I am repeating this mistake for two days :( In order to avoid such a mistake, you can use init_mbj_lapw script twice. This script automatically (in its second run) edits case.in0 and sets indxc to

[Wien] open core

It is true that open core is an old method, and we can now use other more advanced methods like LDA+U, EECE, and DMFT+U. But, just as a test, I tried to repeat the example given in the following link within the latest version of the code: http://www.wien2k.at/reg_user/faq/open_core.html But, it

Re: [Wien] open core

@zeus.theochem.tuwien.ac.at Sent: Saturday, October 12, 2013 11:38 AM Subject: Re: [Wien] open core Messages like:  it fails do not tell us anything and you will not get any hint. Am 12.10.2013 00:50, schrieb Saeid Jalali: It is true that open core is an old method, and we can now use other more advanced

Re: [Wien] open core

] open core I continue my reply (sorry for that). Look at the userguide and the note of Pawel Novak about LDA+U calculations. It is really easy to use such an approach and it gives better results than open core Regards Xavier Le 10/12/2013 12:50 AM, Saeid Jalali a écrit

Re: [Wien] open core

Subject: Re: [Wien] open core Still not very informative. qtl-error:  which atom (here of course Yb), which l ?? If it is l=3, then you have to modify the l=3 parameter. Try to set it to -2 Ry or alternatively, to +2Ry. Am 12.10.2013 12:31, schrieb Saeid Jalali: Hi Peter, Messages like

[Wien] a minor typos in defining nband

, and the last :BAN009 will be in si111.scf for Emax=1.5 Ry. :BAN009=9=8/2+5 but nband=10=8/2+5+1. :BAN009 varies with Emax, but nband in case.in1 is determined in lstart.  Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Associate Professor of Physics

Re: [Wien] how to cut a surface

://www.wien2k.at/reg_user/textbooks/usersguide.pdf. Warmest regards,Saeid.  Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Associate Professor of Physics, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue

[Wien] Problem in using wien2k in parallel mode

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No. :+98-0311-793 4800 E-mail