The calculation of a numerical derivative requires to compute some
quantities at k+dk and k-dk. It might happen in some unfortunate cases
that q_1=|k+dk+G| or q_2=|k-dk+G| exceed the maximum value set in the
interpolation tables for \beta(q) (nonlocal projectors).
I think that in the latest version of the code out-of-bounds values are
skipped, so there is no crash (but a tiny error is introduced). I cannot
guarantee it, though. Alternatively, one has to locate where the tables
are allocated and increase their size a bit
Paolo
On 2/12/24 23:30, Karkee, Rijan via users wrote:
Hi QE community,
While running the ph.x calculation for Bi2Te3, I ran into this error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine init_us_2 (1):
internal error: dimension of interpolation table
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
It completes the Electri Field Calculations, shows dielectric constant,
also calculates Effective charges (d Force / dE) in cartesian axis with
asr applied:
atom 1Bi Mean Z*: 7.08468
E*x ( 8.24990 -0.00000 -0.00000 )
E*y ( 0.00000 8.24990 -0.00000 )
E*z ( -0.00000 -0.00000 4.75424 )
atom 2Bi Mean Z*: 7.08468
E*x ( 8.24990 -0.00000 0.00000 )
E*y ( 0.00000 8.24990 -0.00000 )
E*z ( -0.00000 -0.00000 4.75424 )
atom 3Bi Mean Z*: 7.08489
E*x ( 8.25032 -0.00000 -0.00000 )
E*y ( 0.00000 8.25032 -0.00000 )
E*z ( -0.00000 -0.00000 4.75403 )
.....
And then stops after
Calling punch_plot_e
Writing on file drho
Computing Pc [DH,Drho] |psi>
Derivative coefficient: 0.001000 Threshold: 1.00E-12
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine init_us_2 (1):
internal error: dimension of interpolation table
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
My scf.in ran with no error (shown below the input)
&CONTROL
calculation = 'scf'
pseudo_dir = '/lustre/scratch4/turquoise/rkarkee/pseudo'
outdir = './'
prefix = 'BiTe'
tprnfor = .true.
tstress = .true.
/
&SYSTEM
ecutwfc = 90,
ibrav = 0,
nat = 15,
ntyp = 2,
! occupations='tetrahedra'
! noncolin = .true.
! lspinorb = .true.
/
&ELECTRONS
conv_thr = 1.00000e-10
electron_maxstep = 200
mixing_beta = 7.00000e-01
diagonalization = "david"
/
&IONS
ion_dynamics='fire'
/
&CELL
press_conv_thr=0.01
/
K_POINTS {automatic}
8 8 2 1 1 1
ATOMIC_SPECIES
Bi 208.9804 Bi.upf
Te 127.60 Te.upf
CELL_PARAMETERS (angstrom)
4.354840746 0.000000000 0.000000000
-2.177420373 3.771402716 0.000000000
-0.000000000 0.000000000 29.863328832
ATOMIC_POSITIONS (crystal)
Bi -0.0000000000 0.0000000000 0.4002380211
Bi -0.0000000000 0.0000000000 0.5997619789
Bi 0.6666666870 0.3333333430 0.7335713665
Bi 0.6666666870 0.3333333430 0.9330952695
Bi 0.3333333430 0.6666666870 0.0669047085
Bi 0.3333333430 0.6666666870 0.2664286035
Te 0.0000000000 -0.0000000000 0.2088757429
Te -0.0000000000 -0.0000000000 0.7911242721
Te 0.6666666870 0.3333333430 0.5422091044
Te 0.6666666870 0.3333333430 0.1244576093
Te 0.3333333430 0.6666666870 0.8755423987
Te 0.3333333430 0.6666666870 0.4577909256
Te -0.0000000000 0.0000000000 -0.0000000000
Te 0.6666666870 0.3333333430 0.3333333342
Te 0.3333333430 0.6666666870 0.6666666958
Then ph.x input is as follow
Strain Raman Calculation
&inputph
tr2_ph=1.0d-16,
prefix='BiTe',
trans=.true.,
epsil=.true.
lraman=.true.
outdir='./',
fildyn='HfTe5.dynG',
alpha_mix=0.4,
nmix_ph=8
max_seconds=169200,
/
0 0 0
Thanks
Best
Rijan
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
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)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
