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

2012-07-25 Thread Saeid Jalali
n the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1 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 /_/_/_/_/_/_/_/_/_/_/_/_

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

2012-07-25 Thread Saeid Jalali
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

2012-07-26 Thread Saeid Jalali
/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

2012-07-26 Thread Saeid Jalali
led -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. > The problem

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

2012-07-26 Thread Saeid Jalali
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 To: A Mailing list for WIEN2k users Sent: Thursday, July 26, 2012 5:53 PM Subject: Re: [Wien] SRC_lapw0

[Wien] permop.f

2012-08-12 Thread Saeid Jalali
mop.f (new)" 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 /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Sa

[Wien] runsp_lapw -hf -p

2013-03-13 Thread Saeid Jalali
lue for the nok parameter used in?create_stars.f 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

[Wien] runsp_lapw -hf -p

2013-03-14 Thread Saeid Jalali
Thanks. The problem is fixed by your perfect comment concerning the shift of the klist. --- On Thu, 3/14/13, f.tran at pci.uzh.ch wrote: From: f.tran at pci.uzh.ch Subject: Re: [Wien] runsp_lapw -hf -p To: "A Mailing list for WIEN2k users" Cc: "Saeid Jalali&qu

[Wien] x kgen -hf <<=?=>> x kgen

2013-03-16 Thread Saeid 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 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E

[Wien] x kgen -hf <

2013-03-16 Thread Saeid Jalali
Date: Saturday, March 16, 2013, 7:02 AM -hf only means that in addition case.outputkgenhf is generated. The other files are not changed. F. Tran -wien-bounces at zeus.theochem.tuwien.ac.at wrote: -To: A Mailing list for WIEN2k users From: Saeid Jalali Sent by: wi

[Wien] x kgen -hf <

2013-03-16 Thread Saeid Jalali
e: [Wien] x kgen -hf << I think you shouldn't change it. It looks like the redklist (if statement) needs the two cp lines such that it cannot be simplified. On Mar 16, 2013 8:17 AM, "Saeid Jalali" wrote: So in this case, can the run_kgenhf_lapw script a little bit simplifies a

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Saeid Jalali
34818 :ENE ?: *WARNING** TOTAL ENERGY IN Ry = ? ? ? ?-1140.60334830 ... ... ... ? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. P

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Saeid Jalali
? 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 ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ?

[Wien] subscription

2012-05-21 Thread Saeid Jalali
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 ? ? ? ? ? ? ? :+98-0311-793 4776 F

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Saeid Jalali
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

2012-05-31 Thread Saeid Jalali
on AMD systems, as discussed above? ? 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] two problems in the WIEN2k web site

2012-10-10 Thread Saeid Jalali
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,

[Wien] two problems in the WIEN2k web site

2012-10-10 Thread Saeid 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 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail

[Wien] magnetic with Wien2k

2012-10-13 Thread Saeid Jalali
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] Charged F-Center with Watson R-Wat Q-Wat

2013-04-10 Thread Saeid 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 4776 Fax No.            :+98-0311-793 4800 E

[Wien] TB-mBJ for a metal?!

2013-04-13 Thread Saeid Jalali
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.   :+98-0311-793 2435 Office

[Wien] TB-mBJ for a metal?!

2013-04-13 Thread Saeid Jalali
. 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

2013-06-25 Thread Saeid 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 4776 Fax No.            :+98-0311-793 4800

Re: [Wien] (no subject)

2013-07-12 Thread Saeid Jalali
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

2013-09-03 Thread Saeid Jalali
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

Re: [Wien] compiling errors

2013-09-15 Thread Saeid Jalali
Dear Farshad, Nobody can efficiently help you by your given insuficient information.  PS: A suggestion: Why do not you use intel Fortran compiler? It is free and you can download its latest version including MKL from intel.com site.    Regards, Saeid. From: Far

[Wien] open core

2013-10-11 Thread Saeid Jalali
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, i

Re: [Wien] open core

2013-10-12 Thread Saeid Jalali
2, 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 methods li

Re: [Wien] open core

2013-10-12 Thread Saeid Jalali
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 : It is true that "open core" is an old method, and we c

Re: [Wien] open core

2013-10-12 Thread Saeid Jalali
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:  "it fails" do not t

[Wien] a minor typos in defining nband

2015-04-25 Thread Saeid Jalali
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

2015-06-26 Thread Saeid Jalali
://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

Re: [Wien] REDTEF:How do change I my struct file?

2015-08-28 Thread Saeid Jalali
ou can try to make a supercell from your case. I hope that in this case, your problem will be eventually fixed. Good luck,       Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Associate Professor of Physics, Department of Physics, Faculty of Sc

[Wien] problems in AFM calculation

2008-03-05 Thread Saeid Jalali
What is your number of :ITE? You would be more patient for AFM calculations. I suggest to run: runsp_lapw -cc 0.1 -i 500 ... Sometimes after 200 iterations the MMTO starts to approach to zero. In this case, MMTOT~0, the MMI(Cr1) = -MMI(Cr2). ?? wrote:.hmmessage P { margin:0px; padd

[Wien] Magnetic moments

2008-06-25 Thread Saeid Jalali
a case in its AFM and NM phases. This is due to the different magnetic orderings of the atoms in the cell, which results in different total energies. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of

[Wien] wien2k.v09.2 on a single node shared memory machine

2010-01-11 Thread Saeid Jalali
cussed problem, as they are using clusters and not just a single node alone. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: D

[Wien] google search

2010-01-12 Thread Saeid Jalali
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

2009-11-05 Thread Saeid Jalali
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] executables

2010-05-21 Thread Saeid Jalali
. 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 :+98-0311-793 4176 Fax No

[Wien] in1new or in1ef

2010-05-28 Thread Saeid 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. :+98-0311-793 2409 E-mail

[Wien] d-electron of pure Zn

2010-05-28 Thread Saeid Jalali
/textbooks/ 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 :+98-0311-793

[Wien] mbj

2010-10-08 Thread Saeid Jalali
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

2010-10-08 Thread Saeid Jalali
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 of

[Wien] mbj on Diamond

2010-10-09 Thread Saeid Jalali
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

2010-10-11 Thread Saeid Jalali
13 and FC 10 WIEN2k: Version 10.1 Compiler: intel ifort 11.1 and the mkl therein. 4 cores PC, 8 GB Ram Any comments will be highly appreciated. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science,

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

2010-10-15 Thread Saeid Jalali
search on GPU. 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

2010-10-23 Thread Saeid Jalali
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: ?LAPW

[Wien] mbj on Diamond

2010-10-23 Thread Saeid Jalali
n on the last 32 and 64 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.

[Wien] mbj of Diamond

2010-10-24 Thread Saeid Jalali
gap too. You would see section 4.5.8 of the v10.1 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), He

[Wien] mbj of Diamond

2010-10-25 Thread Saeid Jalali
101 (2006). But, in the new brj.f subroutine the "ir" is used: SUBROUTINE BRJ(RHO,GRHO,G2RHO,TAU,VXBRJ,ir) !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_

[Wien] mbj of Diamond

2010-10-25 Thread Saeid Jalali
op in brj.f? 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 :+98-0311-793 4176 Fax No. :+98-0

[Wien] mbj of Diamond

2010-10-25 Thread Saeid Jalali
es and try 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: De

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

2010-10-25 Thread Saeid Jalali
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] necessary modification to brj.f90

2010-10-25 Thread Saeid Jalali
compatible with current version of the code, v10.1. Good luck, 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

[Wien] mbj

2010-10-28 Thread Saeid Jalali
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 non-equ

[Wien] MBJ Problem

2010-10-29 Thread Saeid Jalali
A 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 /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

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

2010-10-30 Thread Saeid Jalali
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 :+98-0311-793 4176 Fax No

[Wien] libstdc++.so.5

2010-09-28 Thread Saeid Jalali
problem exists. Any reply is highly appreciated. 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

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

2010-09-28 Thread Saeid Jalali
tory file? Thank you again. 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 :+9

[Wien] libstdc++.so.5

2010-09-28 Thread Saeid Jalali
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 of

[Wien] libstdc++.so.5

2010-09-28 Thread Saeid Jalali
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

2011-02-22 Thread Saeid Jalali
(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

2011-02-22 Thread Saeid 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 4776 Fax No.:+98-0311-793 2409 E

[Wien] mbj on Diamond

2010-11-11 Thread Saeid Jalali
. 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 :+98-0311-793 4176 Fax

[Wien] Problem in using wien2k in parallel mode

2012-01-13 Thread Saeid Jalali Asadabadi
wien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > 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.