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.: 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] <mailto:[email protected]>
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