[Pw_forum] again on "charge is wrong" error

[Carlo Nervi]

Dear all,
I've read some of the past messages about the "charge is
wrong" error, since I faced it too.
Well, I tried to increase nbnd but the result was only a
longer time before crash.
I read
http://qe-forge.org/tracker/index.php?func=detail&aid=6&group_id=10&atid=133
that suggest a compiler problem.
I used MKL 10.1.1.019 and ifort 11.0.081 compiling the
version CVS4.1.

Inthe input file I switched from
  diagonalization = 'david'
to
 diagonalization = 'cg'

and in my case magically it works. Previously was reported
that the diag method does not influence the  purported
bug. In my case it does.
Below is the input file I used. I generated PP with ld1
which includes gipaw and paw (if necssary I can post also
this input file).
So I cannot understand if it is a bad input file (or
unlikely the PP), a compiler/library bug, or there are
some other reasons.
Cheers,
  Carlo

 &CONTROL
                       title = opt_Hexametylbenzene
                 calculation = 'scf'
 verbosity = 'high'
                restart_mode = 'from_scratch'
                      outdir =
'/home/nervi/calc/Barbiturico/Michele_periodico/Hex_opt2'
                      wfcdir =
'/home/nervi/calc/Barbiturico/Michele_periodico/Hex_opt2'
                  pseudo_dir = '/opt/QE/pseudo/'
                     tstress = .false.
                     tprnfor = .true.
                       nstep = 200
                      prefix = 'Hex_scf2'
 /
 &SYSTEM
                       ibrav = 14
                           A = 5.2602
                           B = 6.1990
                           C = 8.0040
                       cosAB =
-0.23883853663434945639315144328238d0
                       cosAC =
-0.15157135729098039184458626927334d0
                       cosBC =
-0.1769473189631088683332049444808d0
                         nat = 30
                        ntyp = 2
!        nelec = 66
!        nbnd = 43
       nosym = .true.
                     ecutwfc = 60
                     ecutrho = 400
 /
 &ELECTRONS
  diagonalization = 'cg'
  conv_thr = 1.0d-12
  mixing_mode = 'plain'
  mixing_beta = 0.7
  electron_maxstep = 800
 /
ATOMIC_SPECIES
    H    1.00794  H.pbe-tm-gipaw_CN.UPF
    C   12.01070  C.pbe-tm-gipaw_CN.UPF
ATOMIC_POSITIONS angstrom
C        1.480397773   1.612313649   2.444441309
C        0.567917143   2.576536963   2.912448759
C        2.398248842   1.016955503   3.333293664
C        1.458567352   1.197000496   0.992534797
C       -0.390137179   3.238330523   1.951641575
C        3.424801493   0.044743239   2.809820675
H        1.584075172   2.045815584   0.307303297
H        0.500805783   0.728127864   0.720359738
H        2.239781168   0.471645652   0.762057598
H       -0.457043850   4.319305135   2.119989739
H        3.849201391   2.846663344   2.063331085
H       -0.094884507   3.092803886   0.908990630
H        4.212652583  -0.148282042   3.538235815
H        1.511394708   5.096586242   2.526556736
H        3.920433573   0.445290897   1.916401289
C        0.552060959   2.923991539   4.277926921
C        1.470203101   2.328901527   5.167310621
C        2.382255680   1.363811124   4.698964273
C        3.339744478   0.703097622   5.658479146
H        3.407382859  -0.378164308   5.491314032
H       -0.898773017   1.094722561   5.547308946
H        3.045747097   0.848022744   6.702191454
C        1.491410825   2.742208586   6.617237692
H        1.366101010   1.894427124   7.303910857
H        2.448208749   3.213147289   6.891196900
H        0.708636653   3.467720853   6.848772588
C       -0.473956442   3.896108675   4.801178466
H       -1.263190322   4.088213149   4.072554504
H        1.439086797  -1.155263370   5.082385329
H       -0.969233483   3.496601812   5.694367685

K_POINTS automatic
  3 3 3   0 0 0



--
------------------------------------------------------
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855 - Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/