[Pw_forum] pw2wannier90: compute uHu crashes (example works fine)

[Christoph Wolf]

Dear all,

I recently tried computing orbital magnetization etc following example 19
of the wannier package; Works all great, however when I try to adapt this
for different systems pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2) 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 the example works fine (with pseudos from pslibrary 1.0.0 in
LDA/Normcons.) I suspect something else to be the problem (I tried to
calculate SrVO3); I am a bit lost finding the problem so any hint is very
much appreciated!

pseudos were generated as below:

<PP_INPUTFILE>
 &amp;input
   title='Sr',
   zed=38.,
   rel=2,
   config='[Kr] 5s2.0 5p0.0 4d0.0',
   iswitch=3,
   dft='LDA'
 /
 &amp;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

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

pw2wan.in
Description: Binary data

VO.win
Description: Binary data

scf.in
Description: Binary data

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