[Pw_forum] diagonalization (ZHEGV*) failed during ph calculation

[Peng Tao]

Dear all,

I met an error during ph calculation as follows:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiaghg : error #        49
     diagonalization (ZHEGV*) failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

It seems useless to change pseudopotentials. Could anyone tell me how to deal with it?

Here are my input files:
scf run:
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='gai',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '~/pp/',
    outdir='./trat/'
 /
 &system
    ibrav=  0, a=1,
 nat=  16, ntyp= 2,
    ecutwfc =50.0,
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Ga  70  Ga.pz-hgh.UPF
I  127  I.pz-hgh.UPF
CELL_PARAMETERS (alat=  1.88972613)
   9.244229026   0.000000000   0.034762225
   0.000000000   5.799589531   0.000000000
  -3.446190829   0.000000000  10.754582689
ATOMIC_POSITIONS (crystal)
............
K_POINTS automatic
3 3 2 0 0 0

ph run:
phonons of gai at Gamma
&inputph
prefix='gai',
amass(1)=70,
amass(2)=127,
tr2_ph=1.0d-19
alpha_mix=0.3,
outdir='./trat/',
fildyn='gai.dynG',
trans=.true.,
lraman=.true.,
elop=.true.,
/
0.0 0.0 0.0

The version is QE4.3.2.
Thanks a lot for your help!


Yours,
Peng Tao


--
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PH.D. Peng Tao 
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
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