[QE-users] cp.x ' Error in routine tqli (200): too many iterations'

[Massa Dario]

Dear QE users


My name is Dario and I write to ask regarding an issue I am facing in these days, and for which I did not find an explicit solution yet searching around.

I saw that a similar issue was posted long time ago https://lists.quantum-espresso.org/pipermail/users/2014-August/030302.html but received no answer.


Down in this message is my cp.x input file with which I am trying to perform BOMD (starting with this electronic relaxation) on a simple Mo supercell with one hydrogen atom, and the error message I get is

Error in routine  tqli (200):      too many iterations

However, the number of iterations is the default one, 100, and I don't think the problem might be simply that.

Thank you in advance for your help




------ INPUT FILE ------


&CONTROL
calculation = 'cp'
restart_mode='from_scratch',
outdir = './tmp1'
prefix='Mo_2x2x2_OI'
pseudo_dir = '/mnt/home/dmassa/pseudo/'
tprnfor = .true.
tstress = .true.
forc_conv_thr= 1.0d-5,
etot_conv_thr= 1.d-6
ekin_conv_thr= 1.d-6
nstep=100,
ndr=50, ndw=50,        ! folder for reading and writing
/
&SYSTEM
occupations='ensemble'
smearing='fd'
degauss=0.001
ecutwfc = 60,
ecutrho = 240,
ibrav = 0
nat = 17
nspin = 2
ntyp = 2
starting_magnetization(1) = 3.5714285714d-01
input_dft='rvv10',
nr1b=24, nr2b=24, nr3b=24,
/
&ELECTRONS
tcg=.TRUE.,
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.4
electron_dynamics='cg',
orthogonalization='Gram-Schmidt',
/
&IONS
ion_dynamics='none'
/
&CELL
/
ATOMIC_SPECIES
Mo     95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf
H 1.00797 H_USPP.UPF
ATOMIC_POSITIONS angstrom
Mo            0.0098276507        0.0000000000        0.0098276507
Mo            1.7630367935        1.5244359197        1.7630367935
Mo           -0.0336847009       -0.0000000000        3.0900780918
Mo            1.5554267189        1.4929043827        4.6936504317
Mo            0.2649018993        3.1473795337        0.2649018993
Mo            1.7630367935        4.7703231486        1.7630367935
Mo           -0.1185726339        3.1473795337        3.0206011061
Mo            1.5554267189        4.8018546856        4.6936504317
Mo            3.0900780918        0.0000000000       -0.0336847009
Mo            4.6936504317        1.4929043827        1.5554267189
Mo            3.2184571601        0.0000000000        3.2184571601
Mo            4.8311800920        1.5071252221        4.8311800920
Mo            3.0206011061        3.1473795337       -0.1185726339
Mo            4.6936504317        4.8018546856        1.5554267189
Mo            3.3046446958        3.1473795337        3.3046446958
Mo            4.8311800920        4.7876338462        4.8311800920
H             5.5274182881        3.1473795337        5.5274182881
CELL_PARAMETERS {angstrom}
   6.426702299   0.000000000   0.087420890
  -0.000000000   6.294759068   0.000000000
   0.087420890  -0.000000000   6.426702299




Sincerely,

Dario Massa

----------------------------
Ph.D. specialist at NOMATEN,
Center of Excellence in Multifunctional Materials
Address: Andrzeja Sołtana 7, 05-400, Otwock, Poland
Cellphone: +48 695 785 698




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