[Wien] wien2k

[Gavin Abo]

Your WIEN2k is most likely properly installed.  That is because you 
usually don't see the QTL-B Error and cannot allocate array messages 
when it is NOT properly installed.  Also, it sounds like the second 
calculation in your description ran fine.

Users frequently encounter the QTL-B Error.  If you search the mail 
archive [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ 
], you should find posts to help with that error.  For example:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html

The Cannot allocate array is most likely because the calculation 
requires a lot of random access memory (RAM) and your computer doesn't 
have enough of it [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07052.html 
].  I don't see below a mention of whether you compiled WIEN2k as 32 or 
64 bit.  If 32 bit, the memory allocation is limited to 2 GB unless you 
recompile as 64 bit under a 64 bit Linux operating system on computer 
hardware with more than 4 GB RAM [ 
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/269131 
, 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05586.html ].

The segmentation fault error might also be because you ran out of 
computer memory.  Though, the SIGSEGV, segmentation fault error could be 
caused by something else [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14476.html ].

Reasons for the differences in computed values could be 1) slightly 
different input parameters, 2) changes to the WIEN2k code, or 3) 
computation with different hardware and software [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12889.html 
].

1) A survey of 1500 researchers showed that 70% tried and failed to 
reproduce someone else’s published results [ 
http://ijobs.rutgers.edu/wordpress/2016/10/13/tips-and-best-practices-for-writing-a-scientific-paper-dr-eric-prager/#sthash.j85HdlFg.dpbs 
].  So I wouldn't be surprised if the authors accidentally or 
intentionally left out details needed to reproduce the results of their 
publication.  Many of the journals have a page limitation. Usually, 
there is a corresponding author email address in the published paper for 
requesting those additional details.

2) One example I can think of to illustrate changes to the WIEN2k code 
is the default mixer scheme.  In WIEN2k 10.1, MSEC1 was the default 
written by lstart in case.inm, but MSR1 became the default starting with 
WIEN2k 11.1 as the update page shows [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  So even if the 
same struct file parameters where used in WIEN2k 10.1 and 16.1, the same 
mixer calculation as 10.1 won't be performed in 16.1 unless MSR1 in 
case.inm is changed to MSEC1.

3) One example of different software is the FFT library that WIEN2k 
depends on.  It is possible that slightly (or largely, if there is 
serious bug) different values might be obtained as results depending on 
the version used [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08066.html 
].

Some other examples where a different software version could have been 
used are the mkl (lapack and blas) and mpi library (Intel MPI or Open MPI).

On 2/11/2017 3:10 AM, Rajneesh Chaurasiya wrote:
> Dear Wien2k user,
>
> can any one tell me, how to check that wien2k is installed properly or 
> not...because when i am trying reproduce data of published paper then 
> it gives QTLB -error, segmentation fault error, Cannot allocate array 
> - overflow on array size and many more..
> what will be the possible cases for these error ...while i am using 
> the same lattice parameter, RMT and other input parameter mention in 
> the published paper..
>
> one more doubt related to the properties ....one author has been 
> published the paper one particular material and reported band gap 
> value of 1.2eV but i found 1eV while i am using the same input 
> parameter reported in published paper..
>
> these all above papers used wien2k code to compute the properties...
>
>
> What will be the possible reason?????
>
> -- 
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
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