Bonjour Pascal,
on which representation of which q-point does this happen?
The first rep of q-point 2 seems to converge perfectly fine on my PC.
I'd try to reproduce, but I would rather avoid repeating all the points.
cheers
On 27/08/2022 17:57, pboulet wrote:
Dear all,
I am encountering the problem mentioned in the subject of this post.
Do you know to solve this problem?
I am running ph.x on Mg2Si (not a big deal!) with NC pseudopotentials
from dojo website.
I have optimized the structure, then ran a SCF with 60 k-points.
Here is the input for ph.x:
Mg2Si Phonon
&inputph
verbosity = 'high',
alpha_mix(1)= 0.1,
tr2_ph = 1.0d-12,
diagonalization = 'cg',
prefix = 'Mg2Si',
ldisp = .true.,
epsil = .true.,
lqdir = .true.,
search_sym = .false.
fildyn = 'Mg2Si.dyn.xml',
fildvscf = 'dvscf'
recover = .true.,
start_q = 2, last_q = 8,
nq1=4, nq2=4, nq3=4,
/
and a sample of the output:
iter # 41 total cpu time : 5901.1 secs av.it <http://av.it>.: 210.4
thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 1.350+100
kpoint 3 sternheimer_kernel: root not converged, thresh <
3.699E+06
kpoint 4 sternheimer_kernel: root not converged, thresh <
2.570E+03
kpoint 5 sternheimer_kernel: root not converged, thresh <
1.322E+43
kpoint 6 sternheimer_kernel: root not converged, thresh <
4.836E+01
kpoint 7 sternheimer_kernel: root not converged, thresh <
2.110E-01
kpoint 12 sternheimer_kernel: root not converged, thresh <
2.237E+25
kpoint 13 sternheimer_kernel: root not converged, thresh <
1.420E+01
kpoint 14 sternheimer_kernel: root not converged, thresh <
1.199E+21
kpoint 15 sternheimer_kernel: root not converged, thresh <
6.741E+07
kpoint 18 sternheimer_kernel: root not converged, thresh <
8.917E+00
Note that the calculation ran fine for the Gamma point, so in the
present run I ‘recovered’ for k-points 2 to 8.
The input file for the SCF calculation is:
&CONTROL
title = 'Mg2Si',
calculation = 'scf',
etot_conv_thr = 1d-9,
tprnfor = .true.,
tstress = .true.,
restart_mode = 'restart',
verbosity = 'high',
prefix = 'Mg2Si',
wf_collect = .true.,
/
&SYSTEM
ibrav = 2,
celldm(1) = 12.037d0,
nat = 3,
ntyp = 2,
ecutwfc = 100.d0,
ecutrho = 400.d0,
occupations = 'fixed',
nbnd = 20,
/
&ELECTRONS
conv_thr = 1d-12,
mixing_beta = 0.2d0,
/
ATOMIC_SPECIES
Mg 24.3 Mg.upf
Si 28.1 Si.upf
ATOMIC_POSITIONS crystal
Si 0.000000000 0.000000000 0.000000000
Mg 0.250000000 0.250000000 0.250000000
Mg 0.750000000 0.750000000 0.750000000
K_POINTS automatic
8 8 8 1 1 1
Thank you for your help and time.
Best regards,
Pascal
.
Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : [email protected]
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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