[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

[Haowei Peng]

Hi, all,

I am running a scf calclation, but it fails several times due to the same
reason.
However, the relax calculation using similar parameters and input file goes
well.
the input file looks:

 &control
     calculation='scf'
     restart_mode='from_scratch',
     nstep=50,
     pseudo_dir = '/home/haowei/tools/pwscf/pseudo/',
     outdir='./results/'
     prefix='pwscf'
     etot_conv_thr = 1.0d-5,
     forc_conv_thr = 1.0d-4,
 /
 &system
      ibrav = 0,
      celldm(1) =  6.501000,
      nspin =  1
      nat     = 28,
      ntyp    = 3,
      ecutwfc = 25,
      ecutrho = 200,
      occupations='smearing', smearing='gauss', degauss=0.001,
      lda_plus_u=.false. Hubbard_U(1)=1.d-8
 /
 &electrons
      mixing_mode     = 'plain'
      mixing_beta     = 0.3
      conv_thr        = 1.0d-8
 /
.....

and this is the crash file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         4
     from cdiaghg : error #       608
     diagonalization (ZHEGV*) failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

thanks a lot

Best,


-- 
Haowei Peng
Northwestern University
Department of Physics & Astronomy
2145 Sheridan Rd.
Evanston, IL 60208-3112
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