Hello:
Upon restarting a turbo_eels.x calculation, I noted that the value of z1
was oscillating between 1+0i and NaN + NaNi, while alpha,beta,gamma =
0,NaN,0 for all iterations after the first.
In the first iteration after restarting, alpha = 0, beta= gamma = 31.15
~= ecutwfc/2, and z1=1+0i
my pw.x input in
&CONTROL
calculation = 'scf'
prefix='d100',
pseudo_dir = '../../pseudo/',
nstep = 55,
etot_conv_thr = 1.0E-7,
outdir='d100/'
/
&SYSTEM
ibrav= 2
celldm(1) = 9.71187
nat= 2
ntyp= 2
nbnd = 8
occupations = 'fixed',
ecutwfc=60.0,
ecutrho=400.0,
/
&ELECTRONS
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
Li 6.941 Li.pbe-s-rrkjus_psl.0.2.1.UPF
Cl 35.453 Cl.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS alat
Li 0.5 0.5 0.5
Cl 0.0 0.0 0.0
K_POINTS automatic
8 8 8 1 1 1
and my turbo_eels.x input is
&lr_input
prefix = 'd100',
outdir='d100/',
restart_step=250,
restart=.true.
/
&lr_control
itermax=1000
q1=3.25626
q2=0
q3=3.25626
/u
let me know if you need any other diagnostic information. I am running
qe-6.3MaX on 60 cpus on a system employing SLURM.
Levi Keller
Helsinki University
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