Howto-WIEN2k v 0.12 May 8 2006 =============================
0. make sure you got some good compiler and libraries, e.g. ifort9 and mkl8 or later (free for academic use from intel) on your computer
If you are the administrator of the computer update '/etc/ld.so.conf' with paths to the libraries you are using: /opt/intel/fc/9.0/lib /opt/intel/mkl/8.0.1/lib/32 (just an example above) and run 'ldconfig'
check that the compiler is in your path (if you enter 'ifort' is it found?)
1. copy a recent distribution of WIEN2k, for example 'WIEN2k_06.2_060309.tar' located at '/HOME/ikeno' on "earth" or at '/home/weine' on "earth"
For the following steps also refer to the WIEN2k manual ======================================================= also check for F.A.Q. and searching the WIEN2k mailing list
2. create a directory to install WIEN2k, for example 'WIEN2k/06.2' move your tar-file there, expand files etc: $ tar xvf WIEN2k_06.2_060309.tar $ gzip -d *.gz $ ./expand_lapw
clean up a bit by: $ mkdir tars $ mv *.tar tars
3. configure and compile WIEN2k by running $ ./siteconfig you can choose for example system 'J' modify the settings 'O', 'L' and 'R', I use the following compiler flags on a 64-bit Opteron system: O (FOPT) -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xW L (LDFLAGS) -L/opt/intel/fce/9.0/lib -i-static -lguide_stats -lsvml -lpthread R (R_LIBS) -L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread
on a 32-bit Pentium 4 system I just modify: -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xW -L/opt/intel/fc/9.0/lib -i-static -lguide_stats -lsvml -lpthread -L/opt/intel/mkl/8.0.1/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread
you can also ask Ikeno-san for good compiler flags on your system you might also try the default flags for system 'J' and check if they work use the appropriate version of ifort, depending if you use 32-bit or 64-bit system for itanium systems the compiler and flags would be a bit different I found the flags I'm using by reading 'Fecher_CompileIntel.pdf'
the parameters NMATMAX and NMATMUL should reflect the RAM available on your computer, e.g. on my 8 GB RAM opteron I used (though I'm no expert) NMATMAX = 80000 NMATMUL = 8000 this also depends on
4. configure the user environment $ ./userconfig
Questions about running WIEN2k ============================== - first ask people in the group who are using it (Yoshioka-san, Kuwabara-san and me, as far as I know) - refer to the WIEN2k manual, website (the F.A.Q. and mailinglist)
Supercell calculations ======================
One easy method for creating supercells:
(1) download appropriate experimental .cif file from the open database:
(2) import the .cif file in the 'MS modeling' program for 'Windows' 'File' ->'Import'
a supercell is easily created by using: 'Build' ->'Symmetry' ->'Supercell'
to export back to another .cif file, just use 'File' ->'Export'
(3) before uploading the .cif file into WIEN2k one need to undosify the file, use $ perl -pi -e 's/\r\n/\n/g' name_of_file
(4) copy the .cif file to the workdir and use 'StructGenTM' beware that when you load the .cif file into WIEN2k, the last digits will be set to zeros, e.g. '0.22222000' instead of '0.22222222' this should be fixed - by hand, or much more preferably by a script (I use a script called 'mksr' which search and replace patterns in files)
(5) for 'StructGenTM' to understand that you want to make a supercell calc you must break the symmetry somehow (if you're not doing impurity calc)
Running jobs directly (without the webinterface) ================================================
you may not always be able to run the webinterface for WIEN2k on the machine you want to run your jobs on. Fortunately it is very easy to use anyway, e.g.:
(1) copy the .struct file to your workdir
(2) $ init_lapw follow the instructions, it might be useful to have 'export EDITOR="vi"' in .bashrc
(3) $ run_lapw -ec 0.0001 -i 30 start calcs, flags here just as example. A (better?) alternative might be to run the jobs from a script instead, e.g. in the file 'run': ------------------------------------- # my WIEN2k script-file, 8 May 2006
cd /home/path_to_my_workdir run_lapw -ec 0.0001 -i 30
cd /home/path_to_my_workdir2 run_lapw -ec 0.0001 -i 30
exit ------------------------------------- $ chmod 744 run $ nohup ./run & by using 'nohup' the script will continue to run even after you logout from the computer
In the program 'MS modeling' from Accelrys available on Windows systems one can create supercells
Using the open database it is possible to download .cif files with experimental information on structures
One can use MSm to import .cif files and with them as basis create supercells, later one can export the supercell as a .cif file, which can be read by WIEN2k
OBS: when using .cif as a template for creating a WIEN2k .struct, the last three decimals in .struct will be zeros, you have to put in the correct decimals by hand (or with some script)
The freely available program xcrysden can read WIEN2k .struct-files and show the structure.
