[Pw_forum] HSE error

[kazempoor at ph.iut.ac.ir]

Dear all
I used HSE functional for a single charged supercell  and  at the begining I got this error, but the calculation for doubly charged suercell is safe. Why does this happen?  
--------------------------------------------

from  read_namelists  : error #        88
      reading namelist system 
---------------------------------------------

my input is in following:


 &control
    calculation = 'relax'
    restart_mode='from_scratch'
    prefix='hseo+'
    verbosity='high'
    pseudo_dir = './'
    outdir='/ptmp/kazempou/scratch/'
 /
 &system
    ibrav=  6 , celldm(1) =17.34,celldm(3)=0.965,  nat= 71, ntyp= 2,tot_charge=1,nelec=569,
    ecutwfc =45.0,ecutrho=180,occupations='fixed',  degauss=0.0,nspin=2,nelup=285,neldw=284,input_dft='hse', nqx1 =1, nqx2 =1 , nqx3 = 1,nbnd=320,
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-3
 /
&ions
 /
ATOMIC_SPECIES
Ti   43.0  ti.optgga2.fhi.UPF 
O    16.0  o.optgga1.fhi.UPF 
ATOMIC_POSITIONS crystal
Ti      -0.023349669  -0.023349669   0.000000000
Ti       0.499349747   0.001769391   0.000000000
Ti       0.001769391   0.499349747   0.000000000
Ti       0.498876973   0.498876973   0.000000000
Ti       0.002405588   0.002405588   0.329360580
Ti       0.499568846  -0.000974012   0.333568764
Ti      -0.000974012   0.499568846   0.333568764
Ti       0.507399533   0.507399533   0.336748419
Ti       0.002405588   0.002405588   0.670639450
Ti       0.499568846  -0.000974012   0.666431266
Ti      -0.000974012   0.499568846   0.666431266
Ti       0.507399533   0.507399533   0.663251611
Ti       0.269267824   0.269267824   0.186220951
Ti       0.749311691   0.251786232   0.166341491
Ti       0.251786232   0.749311691   0.166341491
Ti       0.741569474   0.741569474   0.170772085
Ti       0.237657593   0.237657593   0.500000000
Ti       0.751221208   0.246208753   0.500000000
Ti       0.246208753   0.751221208   0.500000000
Ti       0.763075374   0.763075374   0.500000000
Ti       0.269267824   0.269267824   0.813779029
Ti       0.749311691   0.251786232   0.833658489
Ti       0.251786232   0.749311691   0.833658489
Ti       0.741569474   0.741569474   0.829227895
O        0.652332320   0.149871487   0.000000000
O        0.149871487   0.652332320   0.000000000
O        0.648713680   0.648713680   0.000000000
O        0.155238060   0.155238060   0.326384494
O        0.652290092   0.150787458   0.333038822
O        0.150787458   0.652290092   0.333038822
O        0.653798667   0.653798667   0.336935635
O        0.155238060   0.155238060   0.673615536
O        0.652290092   0.150787458   0.666961208
O        0.150787458   0.652290092   0.666961208
O        0.653798667   0.653798667   0.663064395
O        0.340201024   0.340201024   0.000000000
O        0.844284770   0.348460645   0.000000000
O        0.348460645   0.844284770   0.000000000
O        0.841167231   0.841167231   0.000000000
O        0.350847343   0.350847343   0.343732671
O        0.846562364   0.346794842   0.332680914
O        0.346794842   0.846562364   0.332680914
O        0.849375587   0.849375587   0.329278748
O        0.350847343   0.350847343   0.656267359
O        0.846562364   0.346794842   0.667319116
O        0.346794842   0.846562364   0.667319116
O        0.849375587   0.849375587   0.670721282
O        0.396954319   0.099266404   0.164239842
O        0.908323382   0.100237125   0.161621944
O        0.400136271   0.594239940   0.166856966
O        0.900420254   0.595644595   0.167042102
O        0.398819672   0.095650761   0.500000000
O        0.905834151   0.099259720   0.500000000
O        0.404318666   0.599248899   0.500000000
O        0.903265490   0.598692666   0.500000000
O        0.396954319   0.099266404   0.835760138
O        0.908323382   0.100237125   0.838378036
O        0.400136271   0.594239940   0.833143014
O        0.900420254   0.595644595   0.832957878
O        0.099266404   0.396954319   0.164239842
O        0.594239940   0.400136271   0.166856966
O        0.100237125   0.908323382   0.161621944
O        0.595644595   0.900420254   0.167042102
O        0.095650761   0.398819672   0.500000000
O        0.599248899   0.404318666   0.500000000
O        0.099259720   0.905834151   0.500000000
O        0.598692666   0.903265490   0.500000000
O        0.099266404   0.396954319   0.835760138
O        0.594239940   0.400136271   0.833143014
O        0.100237125   0.908323382   0.838378036
O        0.595644595   0.900420254   0.832957878
K_POINTS automatic
2 2 2  1 1 1

Thanks a lot 
Ali Kazempour
Physics Department, Isfahn University of Technology