[Pw_forum] SCF calculations aborted

[ski2 at mail.uh.edu]

Dear All,

I am trying to calculate a spin polarized state using USPP with GGA+U.
But the calculation was aborted with an message as the following:

     iteration #  1     ecut=    37.00 Ry     beta=0.20
     CG style diagonalization
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     error while reading from file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ... 


Please let me know how to avoid this problem.




Just in case, I also pasted a part of my input file (see below).


&control
    calculation='scf'
    restart_mode='restart',
    prefix='vso'
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav= 6, A= 11.2338, B= 11.2338, C= 7.8711, cosAB= 0, cosAC= 0, cosBC= 0, nat= 72, ntyp= 3,
    ecutwfc =37.0, ecutrho= 296, nbnd= 342, occupations='smearing', smearing='gauss', degauss=0.01,
    nspin= 2, starting_magnetization(1)= 0.5, report=1,
    lda_plus_u=.true.  Hubbard_U(1)=1
 /
 &electrons
    electron_maxstep= 300
    mixing_mode = 'plain'
    mixing_beta = 0.2
    conv_thr =  1.0d-6
    diagonalization= 'cg'
    mixing_fixed_ns= 0
 /


Best regards,
Sang-Hwan Kim



Department of Chemistry
University of Houston
136 Fleming Building
Houston, TX 77204-5003
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080916/8ad06862/attachment.html>