error: cRPA with SOC.
I am running cRPA with full SOC for PuO2 and receiving the error:
Orbital orthonormalization failed in the inversion of matrix |
| LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1
right at the end of the calculation, i.e. :
averaged interaction parameter
screened Hubbard U = 7.4318 -0.0000
screened Hubbard u = 6.8160 -0.0000
screened Hubbard J = 0.1486 -0.0000
--------------------------------------------
GWTOTAL: cpu time 169.2833: real time 173.2208
-----------------------------------------------------------------------------
*ERROR STARTS*
...
Orbital orthonormalization failed in the inversion of matrix |
| LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1 |
...
Here is my incar for the cRPA:
System = PuO2
ENCUT = 800
ISMEAR = -1
SIGMA = 0.1
EDIFF = 1E-8
NBANDS = 64
KPAR = 4
LASPH = .TRUE.
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 3 -1
LDAUU = 2.0 0.0
LDAUJ = 0.0 0.0
LMAXMIX = 6
LSORBIT = .TRUE.
ISPIN = 1
MAGMOM = 0 0 0 0 0 0 0 0 0
IBRION = -1
ISIF = 2
NSW = 0
GGA = PS
NWRITE = 3
NEDOS = 301
LORBIT = 11
ISYM = 0
ALGO = CRPA
NCSHMEM = 1
PRECFOCK = Fast
LOPTICS = .TRUE.
CSHIFT = 2
LWRITE_WANPROJ = .TRUE.
NUM_WANN = 14
LSCRPA = .TRUE.
WANNIER90_WIN = "
num_bands=128
dis_win_min=6.5979
dis_win_max=12.5979
begin projections
Pu:l=3,mr=1,2,3,4,5,6,7
end projections
spinors = .true."
Any idea what may be causing this?
Thanks.