[Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Gavin Abo]

> Thanks, for the reply. I am using intel 2016. I did apply the patch 
> get_nloat.patch in SRC_lapwso but I still have the same problem.

Which 2016 ifort?  I haven't used Update 3 (16.0.3.210) but that version 
seemed particularly bad in mailing list posts probably because of the 
unformatted file I/O bug [ 
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 
].

Every so often it happens to me that I think I recompiled a change to 
the code, but I make as mistake and the change doesn't get compiled into 
the executable.  Though, maybe this doesn't happen to you.  When I get 
paranoid about that, I remove the existing executable and .o files using 
'make clean'.

In this case for example:

username at computername:~/Desktop$ cd $WIENROOT
username at computername:~/WIEN2k$ ls -l lapwso
-rwxrwxr-x 1 username username 1533555 Apr 18 20:06 lapwso
username at computername:~/WIEN2k$ rm lapwso
username at computername:~/WIEN2k$ cd SRC_lapwso
username at computername:~/WIEN2k/SRC_lapwso$ make clean
rm -f *.o _tmp_.* *.P .real .complex .sequential .parallel *.mod
username at computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f
-rw-rw-r-- 1 username username 682 Apr  2  2014 get_nloat.f
username at computername:~/WIEN2k/SRC_lapwso$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch
...
username at computername:~/WIEN2k/SRC_lapwso$ patch -b get_nloat.f 
get_nloat.patch
patching file get_nloat.f
username at computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f
-rw-rw-r-- 1 username username 1782 Apr 18 20:12 get_nloat.f <- Notice 
how the get_nloat.f file changes from 682 to1782 after the patch
username at computername:~/WIEN2k/SRC_lapwso$ cd ..
username at computername:~/WIEN2k$ ./siteconfig
...
   Selection: R
...
***********************************************************************
    *                      Compile/Recompile programs                     *
***********************************************************************

      A   Compile all programs
      S   Select program

      Q   Quit

      Selection: S
    Which program to recompile? lapwso
...
Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

      Press RETURN to continue
...
username at computername:~/WIEN2k$ ls -l lapwso
-rwxrwxr-x 1 username username 1520752 Apr 18 20:16 lapwso <- Notice how 
the lapwso file size decreases from 1533555 to 1520752.  However, file 
sizes for the executable generated by the compiler specifically for your 
system might be of different sizes.
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