[Wien] gfortran compilation and run problems for 19.1

Mikhail Nestoklon nestoklon at mail.ru
Mon Jun 24 23:45:45 CEST 2019


Dear wien2k community,
I am trying to run the new version of the code on a fresh install of Ubuntu 18.04.2 LTS.
It is serial (with OMP) compilation with no libxc, fftw, scalapack, elpa. 
Since WIEN2k_16 it was more or less Ok to compile the code with gfortran, 
but with new version there are problems again.

First, the new 19.1 version does not compile with gfortran (7.4.0) with the error during lapw0 compilation 
> inputpars.F:664:8:
>       if(read_vhalf .eq. .true.) then
>        1
> Error: Logicals at (1) must be compared with .eqv. instead of .eq.
If I fix the file in accordance with gfortran rules, it compiles.
According to gcc, this is the ifort extension not working on "more standard" implementations.

Second, when the code is compiled, running simple (GaAs) example which works perfectly
at least in WIEN2k 16, 17, 18 gives the error 
$ init_lapw -b
$ run_lapw
STOP  LAPW0 END
STOP SECLR4 - Error

What possibly may go wrong here? I have no idea how to debug this problem.

Sincerely yours, 
Mikhail Nestoklon
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