[Pw_forum] Fw: diagonalization (ZHEGV*) failed when calculating raman intensity

[Peng Tao]

Dear all,

Recently I met an error during ph calculation. It works well when setting lraman=.false. and elop=.false.
 
However when calculating the raman intensity by setting lraman=.ture., the error occurs as follows:


     Calling punch_plot_e
      Writing on file  gai.drho                                                                                                                                                                                                                           
     Computing Pc [DH,Drho] |psi>

     Derivative coefficient:  0.001000    Threshold: 1.00E-12
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     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


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