[Pw_forum] turbo_lanczos.x returns error

SungHwan Choi sunghwanchoi91 at gmail.com
Thu Jul 28 08:22:42 CEST 2016

Dear all,
I had originally work fine with turboTDDFT package. I recently change the
machine and install 5.4.0 version. pw.x looks okay but for lanczos
calculation  I faced the error. It seems easy problem but I cannot solve
it. error message from turbo_lanczos is

     Subspace diagonalization in iterative solution of the eigenvalue
     a serial algorithm will be used

     Warning: There are virtual states in the input file, trying to
disregard in response calculation

     Normal read

     Gamma point algorithm


     Number of Lanczos iterations =   1500

     Starting Lanczos loop        1

     Lanczos iteration:      1   Pol:1
     lr_apply_liouvillian: not applying interaction
     alpha(00000001)=  0.000000
     beta (00000001)=  3.859102
     gamma(00000001)=  3.859102
     z1=       1  0.000000000000000E+00  0.000000000000000E+00
     z1=       2  0.000000000000000E+00  0.000000000000000E+00
     z1=       3  0.000000000000000E+00  0.000000000000000E+00

     Error in routine davcio (22):
     error while writing from file

     stopping ...

     Error in routine davcio (22):
     error while writing from file

I think writing error on out directory but I pw.x calculation was finished
here is input file for this result

  prefix = 'Benzene',
  outdir = './out',
  restart_step = 250,
  restart = .false.,
  itermax = 1500,
  ipol = 4

It should work. but I don't know why it does not work. I check there is
enough space on the disk. If you have some pieces of advice, please let me
Sunghwan Choi

Sunghwan Choi
Ph.D candidate
Computational Quantum Molecular Science Lab
Department of Chemistry, KAIST, Republic of Korea
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