[Pw_forum] ERROR dexx is negative

[Eduardo Menendez]

Hi,
I get this error when trying to perform a noncollinear hybrid functinal
calculation, and I  get the error

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine electrons (1):
     dexx is negative!   Check that exxdiv_treatment is appropriate for the
system

Below is a summary of the input, there are some comments on variations tha
also give the same error. Notably, if nqx1,2,3=1 I get no error.

 &CONTROL
                 calculation = 'scf' ,
                       outdir = './tmp',
                   pseudo_dir = '/home/emenendez/PseudosPW'
                      prefix = 'mapi' ,
                     tstress = .false.,
                     tprnfor = .true. ,
                  wf_collect=.true.
 /
 &SYSTEM
                       ibrav = 0,
!                   celldm(1) = 1.889726
                         nat = 24,
                        ntyp = 5,
                     ecutwfc = 70.0 ,! same error if use 80.0
                     ecutrho = 180.0 , ! also fails if commented out
                     ecutfock =180.0,  ! also fails if commented out
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'gaussian' ,
                    input_dft = 'hse',
                    nqx1=3,nqx2=3,nqx3=3, ! no dexx error if  nqx's=1
                      exxdiv_treatment = 'vcut_ws',
                      x_gamma_extrapolation=.false.,
                      ecutvcut = 0.7,
                     lspinorb=.true.,
                     noncolin=.true.,
 /
 &ELECTRONS
            electron_maxstep = 90,
                    conv_thr = 1.0D-6 ,
                    adaptive_thr = .true. , ! same error if .false.
                 startingpot = 'atomic' ,
                 startingwfc = 'random' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7D0,
              diagonalization = 'david' ,
 /
ATOMIC_SPECIES
C   12.011     C_ONCV_PBE-1.0.upf
N   14.0067    N_ONCV_PBE-1.0.upf
H   1.0079     H_ONCV_PBE-1.0.upf
Pb  207.2      Pb_ONCV_PBE-1.0_r.oncvpsp.upf
I   126.9045   I_ONCV_PBE-1.1_r.oncvpsp.upf

CELL_PARAMETERS (angstrom)
   8.715251232  -0.117166372   0.009537918
   4.176749004   7.610265512   0.021528301
  -4.197014982  -2.449751262   7.253510960
ATOMIC_POSITIONS (crystal)
C        0.054060349   0.579361243   0.784068065
.....

K_POINTS automatic
3 3 3 0 0 0

So, what can I do?

Thanks,

Eduardo Menendez Proupin
Departamento de Fisica, Facultad de Ciencias, Universidad de Chile
URL: http://www.gnm.cl/emenendez
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