[Pw_forum] error: "ortho went bananas" in cp.x run

[Bramha Pandey]

Dear All Developers and Users,
I am trying to run the cp.x for my LiInTe2 system. But always get a error
messages
>>>>
   from rhoofr: total integrated electronic density
   in g-space =         NaN   in r-space =        NaN

 %%%%%%%%%%%%%
     Error in routine  ortho (1):
      ortho went bananas
<<<<
I have searcched at the forum and findout some clue that this error is come
due to no converges  of the total energy but in 'scf' run with pw.x, the
convergence is acheived with mixing beta=0.3 in &electron namelist.
But i am wondered that this mixing beta is not present in cp.x inputfile so
it seems, this mixing beta flag is not supported by &electron namelist of
cp.x. I am also tried with putting orthogonalization='Gram-Schmidt' but out
put showing as ""in g-space =         NaN   in r-space =        NaN """
similar as 'ortho' setting of orthogonalization flag.
 Here i am attaching my cp.x input file for your kind reference.

&control
    calculation='cp',
    prefix='bpp'
    restart_mode='from_scratch',
    nstep=10, iprint=10, isave=10,
    dt=3.0,
ndr=50, ndw=51,
tprnfor=.true.,
    pseudo_dir='$PSEUDO_DIR/',
    outdir= '/home/bramha/temp'
 /
&system
   ibrav=  8,  nat=  8, celldm(1) =12.90, celldm(2) =1.21,celldm(3) =0.9562,
    ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
    ecutrho= 480,
 nr1b=16, nr2b=16, nr3b=16,
 /
&electrons
    electron_dynamics='damp', electron_damping=0.3,
     emass=800., emass_cutoff=3.,startingwfc='random',ampre=0.5,
    orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=5,
  /
 &ions
    ion_dynamics='none',
    ion_radius(1)=1.0, ion_radius(2)=1.0,
 /
ATOMIC_SPECIES
 Li    6.94      Li.pz-s-rrkjus.UPF
 In   114.82      In.pz-dn-rrkjus.UPF
 S   32.06     S.pz-n-rrkjus.UPF
ATOMIC_POSITIONS
 Li 0.00 0.00 0.00
 Li 0.5  0    0.5
 In 0    0.5  0.5
 In 0.5  0.5  0
 S  0.25 0.25 0.25
 S  0.75 0.25 0.75
 S  0.25 0.75 0.75
 S  0.75 0.75 0.25

Dear All i am very much fond of the 'BANANAS' but by this bananas, i am
totally fed up with few days by varying so many flags with no luck.
I shall be highly obliged to you for your kind help.


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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