[Wannier] pw2wannier crashes when calculating uHu

[Christoph Wolf]

Dear all,

I recently tried computing orbital magnetization (and some other postw
parameters) following example 19 of the wannier package; Works all great,
however when I try to adapt this for other systems (e.g. SrVO3)
pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2, compiled with and without MKL,
serial and parallel runs) crashes when attempting to calculate uHu.

  -----------------
  *** Compute  uHu
  -----------------

 iknum =      512
       1

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0  0x7F15C242AE08
#1  0x7F15C2429F90
#2  0x7F15C1B5B4AF
#3  0x7F15C24EC8F0
#4  0x7F15C24EDFEF
#5  0x7F15C24FCB87
#6  0x40A2CB in compute_orb_ at pw2wannier90.f90:2658
#7  0x42D3D0 in MAIN__ at pw2wannier90.f90:325
Segmentation fault


Since  example 19 works fine (with pseudos from pslibrary 1.0.0 in
LDA/Normcons.) I suspect something else to be the problem (what is the
secret ingredient?); I am a bit lost finding the problem so any hint is
very much appreciated!

pseudos were generated as below:

<PP_INPUTFILE>
 &input
   title='Sr',
   zed=38.,
   rel=2,
   config='[Kr] 5s2.0 5p0.0 4d0.0',
   iswitch=3,
   dft='LDA'
 /
 &inputp
   pseudotype=2,
   file_pseudopw='Sr-rel.LDA-n-nc.UPF',
   author='TM',
   lloc=0,
   nlcc=.true.,
   tm=.true.
 /
3
5P  2  1  0.00  0.00  3.80  3.80  0.0
4D  3  2  0.00  0.00  3.60  3.60  0.0
5S  1  0  2.00  0.00  3.60  3.60  0.0


Interpolated bands look great (compared to A. Scaramucci ArXiv:1405.3804v1)
and wannierization has no problems...

TIA for any help!

Best,
Chris

PS: this also went out to the pwscf mailing list as I am not sure which one
is more suitable for interfaces!

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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