[Wannier] Matrix Decomposition Failure

[Lauren Walters]

For reference, here is the INCAR from vasp, POSCAR and input.win files:
*INCAR:*
ISTART = 1
ICHARG = 1
INIWAV = 1
EDIFF = 1e-8
GGA=PS
NELMIN=5
ISMEAR= 0
SIGMA = 0.2
ISIF=2
LASPH=.TRUE.
PREC=Accurate
LWRITE_UNK=.TRUE.
LWAVE=.TRUE.
LCHARG=.FALSE.
ENCUT=600
LREAL=.FALSE.
LORBIT=11
LWANNIER90=.TRUE.
ALGO=Normal
NBANDS=96
NSW=0

*POSCAR:*
Beta Mo2N
   1.00000000000000
     4.2172199257590677    0.0000000000000000    0.0000000000000000
     0.0000000000000000    4.2172199257590677    0.0000000000000000
     0.0000000000000000    0.0000000000000000    7.9510223004267102
   Mo   N
    8   4
Direct
  0.0000000000000000  0.5000000000000000  0.5108979490075995
  0.5000000000000000  0.5000000000000000  0.7608979490075995
  0.5000000000000000  0.0000000000000000  0.0108979490075995
  0.0000000000000000  0.0000000000000000  0.2608979490075995
  0.0000000000000000  0.0000000000000000  0.7391020509924005
  0.0000000000000000  0.5000000000000000  0.9891020509924005
  0.5000000000000000  0.5000000000000000  0.2391020509924005
  0.5000000000000000  0.0000000000000000  0.4891020509924005
  0.0000000000000000  0.5000000000000000  0.2500000000000000
  0.5000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000  0.0000000000000000  0.7500000000000000
  0.0000000000000000  0.0000000000000000  0.0000000000000000

*input.win:*
num_wann = 96
begin projections
        Mo:4s,5s,4p,4d
        N:2s,2p
end projections
guiding_centers = true




On Sun, Dec 16, 2018 at 1:03 PM Danilo Puggioni <da.puggioni at gmail.com>
wrote:

> Hi,
> I am having the same problem.
> Do you know how to solve it?
> The input files were generated with Vasp.
> Let me know.
> Best,
> Danilo
>
> Danilo Puggioni
> 2220 Campus Drive
> Northwestern University
> 60208 Evanston (Il), USA
>
> Il giorno mar 11 dic 2018, 09:54 Lauren Walters <
> laurenwalters2022 at u.northwestern.edu> ha scritto:
>
>> Hello all,
>>
>> I am having trouble performing a Wannier90 calculation on a molybdenum
>> nitride. My calculation fails with the following error after the first
>> wannierization:
>>
>>  Cycle:      1
>>
>>  wann_main: ZHEEV in internal_new_u_and_m failed, info=           78
>>
>>             trying Schur decomposition instead
>>
>>  wann_main: SCHUR failed, info=           79
>>
>>  Exiting.......
>>
>>  wann_main: problem computing schur form 1
>>
>> The wannier90 build works for others in my group, as well as silicon for
>> myself. After looking at previous qe-wannier postings, I have tried
>> reducing the density of my k-mesh, changing tolerances, using different
>> smearings such as Guassian, and using different BLAS and LAPACK libraries
>> to no avail. For reference, I am using wannier90-1.2 primarily, but have
>> also tried using wannier90-2.1.
>>
>> Any help would be appreciated!
>> Lauren
>> _______________________________________________
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