Intel MKL compilation options

Intel has published the Math Kernel Library Link Line Advisor which helps to find which link line to use for the specific compiler, math library and MPI version.

For example, for Linux on IA64 architecture with Intel compilers, ScaLAPACK and MPICH2 it will generate the following link line:

-L$MKLPATH -lmkl_scalapack_ilp64 $MKLPATH/libmkl_solver_ilp64.a -Wl,--start-group -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -Wl,--end-group -openmp -lpthread

Magic command to prevent Wien2k crash

Sometimes Wien2k program crashes without any reasons and *.error files are empty or just contain the line like "Error in LAPW0". Then run the following command before running Wien2k:

ulimit -s unlimited

It sets the maximum stacks size for the current user unlimited. For clusters and supercomputers you need to add this line to the script which runs Wien2k.

Wien2k Fedora 10 issue

In Fedora 10 the Wien2k program doesn't work at all because of csh/tcsh compatibility issues, giving the error message like this:

argv1: Subscript out of range

The solution to the problem is described on Wien2k mailing list. You either have to install tcsh package from Fedora 8 (you may find one on rpmfind.net), or do the following:
1. Edit x_lapw script and find the following line (should be around the lines 238—248):

echo "`date`> ($name) $command $argv1[2-]" >> $log

2. Comment it and replace with this one:

echo "`date`> ($name) $argv1" >> $log

Now it should work.

Calculate DOS after band structure calculations in Wien2k

Density of States and band structure are calculated on different k point meshes in Wien2k. One mights notice that you cannot calculate density of states after band structure because you get the following error:

forrtl: severe (24): end-of-file during read, unit 29
...
Image PC Routine Line Source
lapw2 0820F1E4 Unknown Unknown Unknown
lapw2 0820D97D Unknown Unknown Unknown
lapw2 081E1CFB Unknown Unknown Unknown
lapw2 081B840A Unknown Unknown Unknown
lapw2 081CC100 Unknown Unknown Unknown
lapw2 080624C0 fermi_ 67 fermi_tmp_.F
lapw2 080881DD MAIN__ 258 lapw2_tmp_.F
lapw2 0804B906 Unknown Unknown Unknown
libc.so.6 00BA1390 Unknown Unknown Unknown
lapw2 0804B811 Unknown Unknown Unknown
0.215u 0.000s 0:00.21 100.0% 0+0k 0+120io 0pf+0w
error: command /home/hartree-fock/wien2k/source/lapw2 uplapw2.def failed

But there is the way to fix this by running lapw1 without a -band switch. For spin-polarized calculation run:

x lapw1 -up
x lapw1 -dn

If you are running non-spinpolarized case than just run "x lapw1". Also, don't forget about the "-orb" switch if you're using some orbital dependent potentials.

After that you'll be able to calculate DOS without any problems.