[Pw_forum] problem hybrid pseudopotential calculations

[Muhammad Adnan Saqlain]

Dear Q-E users
I am newbie to hybrid pseudopotential  calculations. While running the
calculations for my system, I always struck with this error. after searing
the pwsf-archives, I came to know that the  *nqx1 =* variable needs to
changed. However I have tried some combinations, but every time come up
with the same error. I am using Q-E 5.0.2. Can anyone help me how can I get
rid of this problem.

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

the Input file was like this


*--  &CONTROL*
*                       title = 'ANATASE' ,*
*                 calculation = 'vc-relax' ,*
*                restart_mode = 'from_scratch' ,*
*                      outdir = '/users/saqlain' ,*
*                      wfcdir = '/users/saqlain' ,*
*                  pseudo_dir = '/home/saqlain/psp' ,*
*                      prefix = 'pbe0' ,*
* /*
* &SYSTEM*
*                       ibrav = 0,*
*                   celldm(1) = 1.8897265,*
*                         nat = 5,*
*                        ntyp = 3,*
*                     ecutwfc = 40 ,*
*                   input_dft = "PBE0" ,*
*                 occupations = 'smearing' ,*
*                     degauss = 0.001 ,*
*                    smearing = 'marzari-vanderbilt' ,*
*                    ecutfock = 25 ,*
*                        nqx1 = 3 ,*
*                        nqx2 = 3 ,*
*                        nqx3 = 3 ,*
* /*
* &ELECTRONS*
* /*
* &IONS*
* /*
* &CELL*
* /*
*CELL_PARAMETERS cubic *
*     6.382434987    0.000000000    0.000000000 *
*     0.000000000    6.382434987    0.000000000 *
*     0.000000000    0.000000000    6.382434987 *
*ATOMIC_SPECIES*
*   Cs  132.90000  Cs.pbe-sp-hgh.UPF*
*    I  126.90000  I.pbe-hgh.UPF *
*   Pb  207.20000  Pb.pbe-hgh.UPF*
*ATOMIC_POSITIONS crystal*
*:*
*:*

*K_POINTS automatic *
* 3 3 3   1 1 1 *


Best Regards
*Muhammad Adnan SaqlainPh.D student, UFJF, Brazil*
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