[Pw_forum] Problem in nscf calculation

[Pang Rui]

Dear all
I am trying a nscf calculation on a slab model. The scf converged well.
But when I switched to nscf calculation, c_bands convergence warning
appeared, and the calculation ended with an error like this
     CG style diagonalization
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: 97 eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: 98 eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged
     c_bands: ** eigenvalues not converged


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Neither switching diagonalization methods nor increasing nbnd can solve
this problem. 

Could someone help me? The following is the input file
scf part:
 &control
    pseudo_dir = "~/QE5/pseudo"
    outdir="./",
    calculation="scf"
 /
 &system
    ibrav=  0, nat=  133, ntyp= 3,
    ecutwfc = 40.0
    occupations='smearing', 
    degauss=0.01,
    smearing='gaussian'
    starting_magnetization(1)= 0.0
    starting_magnetization(2)=0.1
    starting_magnetization(3)=0.1
    nspin=2
    nbnd=800
    nosym=.true.
/
 &electrons
    mixing_beta = 0.05
    electron_maxstep=300
    startingpot='file'
    startingwfc='file'
 /
ATOMIC_SPECIES
 C 12 C.pbe-n-kjpaw_psl.0.1.UPF
 Ni 58 Ni.pbe-n-kjpaw_psl.0.1.UPF
 Ni2 58 Ni.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
......
K_POINTS {automatic}
4 4 1 0 0 0
CELL_PARAMETERS angstrom
    9.9673770000000008    0.0000000000000000    0.0000000000000000
    -4.9836885000000004    8.6320016909999993    0.0000000000000000
     0.0000000000000000    0.0000000000000000   27.0000000000000000
nscf part:
 &control
    pseudo_dir = "~/QE5/pseudo"
    outdir="./",
    calculation="nscf"
 /
 &system
    ibrav=  0, nat=  133, ntyp= 3,
    ecutwfc = 40.0
    occupations='smearing', 
    degauss=0.01,
    smearing='gaussian'
    starting_magnetization(1)= 0.0
    starting_magnetization(2)=0.1
    starting_magnetization(3)=0.1
    nspin=2
    nbnd=800
    nosym=.true.
/
 &electrons
    mixing_beta = 0.05
    electron_maxstep=300
    startingpot='file'
    startingwfc='file'
    diagonalization='cg'
 /
ATOMIC_SPECIES
 C 12 C.pbe-n-kjpaw_psl.0.1.UPF
 Ni 58 Ni.pbe-n-kjpaw_psl.0.1.UPF
 Ni2 58 Ni.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
........
K_POINTS {crystal}
16
0	0	0	0.0625
0	0.25	0	0.0625
0	0.5	0	0.0625
0	0.75	0	0.0625
0.25	0	0	0.0625
0.25	0.25	0	0.0625
0.25	0.5	0	0.0625
0.25	0.75	0	0.0625
0.5	0	0	0.0625
0.5	0.25	0	0.0625
0.5	0.5	0	0.0625
0.5	0.75	0	0.0625
0.75	0	0	0.0625
0.75	0.25	0	0.0625
0.75	0.5	0	0.0625
0.75	0.75	0	0.0625
CELL_PARAMETERS angstrom
    9.9673770000000008    0.0000000000000000    0.0000000000000000
    -4.9836885000000004    8.6320016909999993    0.0000000000000000
     0.0000000000000000    0.0000000000000000   27.0000000000000000
-- 
PostDoc
Department of Physics, South University of Science and Technology of China
Shenzhen, Guangdong, PRC, 518500