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.
The scf files look "ok", but you need to check the output1* and
outputso* files.
lapw2 detects that the first eigenvalue on all the k-points has a large
spread, i.e. they vary from -9 to -7 Ry.
This is unphysical (such a deep semicore state MUST NOT vary in energy
by more than a few mRy) for the different k-points and therefore lapw2
stops with an error messge, but the error must happened already before.
Check if such a variation already occurs in output1 or only in outputso.
Of course, these problems could also come from non-optimal sphere radii
(with approximate linear dependency), bad energy parameters, a bad
potential, ....
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
containingmore than 250 atoms) but I didn't have problem with this
version of intel.
Thanks,
Fhokrul
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Gavin Abo <gs...@crimson.ua.edu>
*Sent:* Thursday, April 19, 2018 2:55 AM
*To:* wien@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@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ ls -l lapwso
-rwxrwxr-x 1 username username 1533555 Apr 18 20:06 lapwso
username@computername:~/WIEN2k$ rm lapwso
username@computername:~/WIEN2k$ cd SRC_lapwso
username@computername:~/WIEN2k/SRC_lapwso$ make clean
rm -f *.o _tmp_.* *.P .real .complex .sequential .parallel *.mod
username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f
-rw-rw-r-- 1 username username 682 Apr 2 2014 get_nloat.f
username@computername:~/WIEN2k/SRC_lapwso$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch
...
username@computername:~/WIEN2k/SRC_lapwso$ patch -b get_nloat.f
get_nloat.patch
patching file get_nloat.f
username@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@computername:~/WIEN2k/SRC_lapwso$ cd ..
username@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@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.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
