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

[Md. Fhokrul Islam]

Hi Gavin,

Thank you very much for detailed explanation. I am indeed using intel 2016.0.3.210. Could you please let me know which version is the least buggy version?

I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 files have only these lines:

----------
case.scf2up

       TEMP.-SMEARING WITH    0.00500 Ry
          -S / Kb           =  -5.64060904
          -(T*S)/2          =  -0.00705076
          Chem Pot          =   0.25857200
         Bandranges (emin - emax) and occupancy:
:WARN :BAN00001:   1   -9.849452   -7.837911  1.00000000
------------


It is bit confusing for me that I am encountering this problem only for this system. As I mentioned in my previous message, I have worked with different systems with spin-orbit coupling (some supercells containing more than 250 atoms) but I didn't have problem with this version of intel.


Thanks,
Fhokrul


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Thursday, April 19, 2018 2:55 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation



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 to 1782 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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