[Pw_forum] "internal error, cannot braket Ef" in cvs version

[Sergey Lisenkov]

 Dear authors,

 I tried to run the job using lastest CVS version of pwscf, but the execution failed with the error:

.....
atom  8  spin  2
eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 0.200  0.000  0.000  0.000  0.000
 0.000  0.200  0.000  0.000  0.000
 0.000  0.000  0.200  0.000  0.000
 0.000  0.000  0.000  0.200  0.000
 0.000  0.000  0.000  0.000  0.200
nsum =  48.0000000
 exit write_ns
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfc are atomic

     total cpu time spent up to now is     23.15 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.10
     CG style diagonalization
     ethr =  1.00E-05,  avg # of iterations =  2.1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from efermig : error #         1
     internal error, cannot braket Ef
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 I've read the stuff about this error. Version 3.0 works fine for this job. Also this CVS version does not read .rho file (3.0 does). The test job is:

&control
    calculation  = 'scf'
    restart_mode='from_scratch'
    prefix='iron'
    pseudo_dir    = './'
  /
 &system
    ibrav=0, celldm(1)=5.42,
    nat=8, ntyp=3,
    ecutwfc =  40.0,
    ecutrho = 420.0,
    nspin = 2,
    starting_magnetization(1)= 0.7,
    starting_magnetization(2)= 0.7,
    starting_magnetization(3)= 0.7,
    occupations='smearing', smearing='mp', degauss=0.005,
    lda_plus_u=.true.,
    Hubbard_U(1)=1.d-40, Hubbard_alpha(1)=1.d-40,
    Hubbard_U(2)=1.d-40, Hubbard_alpha(2)=1.d-40,
    Hubbard_U(3)=1.d-40, Hubbard_alpha(3)=1.d-40,
    nbnd = 44
 /
 &electrons
    conv_thr         = 1.0d-10,
    mixing_beta      = 0.1,
    diagonalization  = 'cg'
    electron_maxstep = 1000
    diago_cg_maxiter = 200
    mixing_ndim      = 16
    startingpot      = 'file'
/
ATOMIC_SPECIES
  Fe1  55.845     Fe.pz-nd-rrkjus.UPF
  Fe2  55.845     Fe.pz-nd-rrkjus.UPF
  Fe3  55.845     Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
 Fe1  0.00  0.00  0.00
 Fe2 -0.50  0.50  0.50
 Fe2  0.50 -0.50  0.50
 Fe2  0.50  0.50 -0.50
 Fe2  0.50  0.50  0.50
 Fe3  0.00  0.00  1.00
 Fe3  0.00  1.00  0.00
 Fe3  1.00  0.00  0.00
K_POINTS {automatic}
  8  8  8  1 1 1
CELL_PARAMETERS
-1.0  1.0  1.0
 1.0 -1.0  1.0
 1.0  1.0 -1.0

  Sergey