The error is given by:
-> [05.02] Independent Particles properties @q1
<---> [DIP] Checking dipoles header
<---> [05.03] BSE Kernel @q1 (Resonant CORRRELATION EXCHANGE)
<---> [05.03.01] Screened interaction header I/O[qmobile:04495] *** Process received signal ***
[qmobile:04495] Signal: Segmentation fault (11)
[qmobile:04495] Signal code: Address not mapped (1)
[qmobile:04495] Failing at address: 0x4
[qmobile:04495] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x12890)[0x7fa8d88bc890]
[qmobile:04495] [ 1] yambo(+0x64720)[0x563742c79720]
[qmobile:04495] [ 2] yambo(+0x4ce23)[0x563742c61e23]
[qmobile:04495] [ 3] yambo(+0x3b870)[0x563742c50870]
[qmobile:04495] [ 4] yambo(+0x3960c)[0x563742c4e60c]
[qmobile:04495] [ 5] yambo(+0x2ecfd8)[0x563742f01fd8]
[qmobile:04495] [ 6] yambo(+0x37909)[0x563742c4c909]
[qmobile:04495] [ 7] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xe7)[0x7fa8d84dab97]
[qmobile:04495] [ 8] yambo(+0x379ba)[0x563742c4c9ba]
[qmobile:04495] *** End of error message ***
Segmentation fault (core dumped)
The input file is:
__ __ ______ __ __ _______ ______
# | \ / \ / \ | \ / \| \ / \
# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\
# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$
# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$
# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$
# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$
# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$
# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$
#
# Version 5.0.1 Revision 19550 Hash 8959025f8
# Branch is master
# MPI+SLK+SLEPC+HDF5_IO Build
# http://www.yambo-code.org
#
optics # [R] Linear Response optical properties
bse # [R][BSE] Bethe Salpeter Equation.
dipoles # [R] Oscillator strenghts (or dipoles)
BSEmod= "resonant" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
BSENGexx= 30 Ry # [BSK] Exchange components
BSENGBlk= 4 Ry # [BSK] Screened interaction block size [if -1 uses all the G-vectors of W(q,G,Gp)]
#WehCpl # [BSK] eh interaction included also in coupling
BSEprop= "abs" # [BSS] abs/kerr/magn/dichr trace
% BSEQptR
1 | 1 | # [BSK] Transferred momenta range
%
% BSEBands
6 | 10 | # [BSK] Bands range
%
The report file is given by:
** ** ** **** **** ****** *******
//** ** **** /**/** **/** /*////** **/////**
//**** **//** /**//** ** /** /* /** ** //**
//** ** //** /** //*** /** /****** /** /**
/** **********/** //* /** /*//// **/** /**
/** /**//////**/** / /** /* /**//** **
/** /** /**/** /** /******* //*******
// // // // // /////// ///////
Version 5.0.1 Revision 19550 Hash 8959025f8
Branch is master
MPI+SLK+SLEPC+HDF5_IO Build
http://www.yambo-code.org
04/15/2021 at 17:00 yambo @ qmobile
==================================================
Cores : 1
Threads per core : 1
Threads total : 1
Nodes Computing : 1
Nodes IO : 1
Fragmented WFs : yes
CORE databases : .
Additional I/O : .
Communications : .
Input file : 02_3D_BSE_kernel.in
Report file : ./r-3D_BSE_optics_dipoles_bse
Verbose log/report : no
Job string : 3D_BSE
Precision : SINGLE
[RD./SAVE//ns.db1]--------------------------------------------------------------
Bands : 100
K-points : 14
G-vectors : 8029 [RL space]
Components : 1016 [wavefunctions]
Symmetries : 24 [spatial+T-reV]
Spinor components : 1
Spin polarizations : 1
Temperature : 0.000000 [eV]
Electrons : 16.00000
WF G-vectors : 1477
Max atoms/species : 2
No. of atom species : 2
Magnetic symmetries : no
- S/N 003471 ---------------------------------------------- v.04.01.02 r.14024 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Cell kind : HCP
Atoms in the cell : B N
number of B atoms : 2
number of N atoms : 2
Alat factors : 4.71600 4.08418 12.17671 [a.u.]
Direct lattice volume : 234.5353 [a.u.]
Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
A[ 1 ]: 1.000000 0.000000 0.000000 [iru]
A[ 2 ]: -0.500000 1.000000 0.000000 [iru]
A[ 3 ]: 0.000000 0.000000 1.000000 [iru]
Recip. lattice volume : 1.057624 [a.u.]
Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
B[ 1 ]: 1.000000 0.500000 0.000000 [iku]
B[ 2 ]: 0.000000 1.000000 0.000000 [iku]
B[ 3 ]: 0.000000 0.000000 1.000000 [iku]
[02.02] Symmetries
==================
Inversion symmetry : yes
Spatial inversion : no
Inversion index : 13
K-space Time-reversal : yes
Magnetic symmetries : no
Time-reversal derived K-space symmetries: 13 24
Group table correct : yes
Symmetries units : [cc]
[S 11]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S 12]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S*13]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
[S*14]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
[S*15]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
[S*16]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
[S*17]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
[S*18]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
[S*19]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
[S*20]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
[S*21]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
[S*22]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
[S*23]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
[S*24]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
[02.03] Reciprocal space
========================
nG shells : 217
nG charge : 3187
nG WFs : 1477
nC WFs : 1016
G-vecs. in first 21 shells: [ Number ]
1 3 5 11 13 25 37 39 51
63 65 71 83 95 107 113 125 127
139 151 163
...
Shell energy in first 21 shells: [ mHa ]
0.00000 133.128 532.512 1183.37 1198.15 1316.50 1715.88 2130.05 2381.52
3313.42 3328.20 3550.11 3683.24 4082.62 4511.57 4733.48 4748.27 4792.61
4866.61 5266.00 5680.16
...
[02.04] K-grid lattice
======================
Compatible Grid is : 3D
Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
K_min[ 1 ] : 0.000000 -0.166667 0.000000 [rlu]
K_min[ 2 ] : 0.166667 -0.149012E-7 0.00000 [rlu]
K_min[ 3 ] : 0.000000 0.000000 -0.500000 [rlu]
Grid dimensions : 6 6 2
K lattice UC volume : 0.014689 [a.u.]
[02.05] Energies & Occupations
==============================
[X] === General ===
[X] Electronic Temperature : 0.000000 0.000000 [eV K]
[X] Bosonic Temperature : 0.000000 0.000000 [eV K]
[X] Finite Temperature mode : no
[X] El. density : 0.46037E+24 [cm-3]
[X] Fermi Level : 5.110835 [eV]
[X] === Gaps and Widths ===
[X] Conduction Band Min : 3.877976 [eV]
[X] Valence Band Max : 0.000000 [eV]
[X] Filled Bands : 8
[X] Empty Bands : 9 100
[X] Direct Gap : 4.289853 [eV]
[X] Direct Gap localized at k-point : 7
[X] Indirect Gap : 3.877976 [eV]
[X] Indirect Gap between k-points : 14 7
[X] Last valence band width : 3.401086 [eV]
[X] 1st conduction band width : 4.266292 [eV]
[03] Transferred momenta grid and indexing
==========================================
[RD./SAVE//ndb.kindx]-----------------------------------------------------------
Fragmentation : no
Polarization last K : 14
QP states : 1 14
X grid is uniform : yes
Grids : X S
*ERR*BS scattering : no
COLL scattering : no
Sigma scattering : yes
X scattering : yes
- S/N 003471 ---------------------------------------------- v.05.00.01 r.19550 -
[BZ sampling] Q-grid is User defined and/or read from the database
IBZ Q-points : 14
BZ Q-points : 72
K/Q-points units:
rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
Q [ 1]: 0.000000 0.000000 0.000000 [rlu]
Q [ 2]: 0.000000 0.000000 -0.500000 [rlu]
Q [ 3]: 0.000000 0.166667 0.000000 [rlu]
Q [ 4]: 0.000000 0.166667 -0.500000 [rlu]
Q [ 5]: 0.000000 0.333333 0.000000 [rlu]
Q [ 6]: 0.000000 0.333333 -0.500000 [rlu]
Q [ 7]: 0.000000 -0.500000 0.000000 [rlu]
Q [ 8]: 0.000000 -0.500000 -0.500000 [rlu]
Q [ 9]: 0.166667 0.166667 0.000000 [rlu]
Q [10]: 0.166667 0.166667 -0.500000 [rlu]
Q [11]: 0.166667 0.333333 0.000000 [rlu]
Q [12]: 0.166667 0.333333 -0.500000 [rlu]
Q [13]: 0.333333 0.333333 0.000000 [rlu]
Q [14]: 0.333333 0.333333 -0.500000 [rlu]
[03.01] X + BSE indexes
=======================
[03.01.01] Sigma indexes
========================
[WR./SAVE//ndb.kindx]-----------------------------------------------------------
Fragmentation : no
Polarization last K : 14
QP states : 1 14
X grid is uniform : yes
Grids : X B S
BS scattering : yes
COLL scattering : no
Sigma scattering : yes
X scattering : yes
- S/N 003471 ---------------------------------------------- v.05.00.01 r.19550 -
[04] Dipoles
============
[RD./SAVE//ndb.dipoles]---------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 14 72 14 72
RL vectors : 1491 [WF]
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
DIP band range : 1 100
DIP band range limits : 8 9
DIP e/h energy range : -1.000000 -1.000000 [eV]
RL vectors in the sum : 1491
[r,Vnl] included : yes
Bands ordered : yes
Direct v evaluation : no
Approach used : G-space v
Dipoles computed : R V P
Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
- S/N 003471 ---------------------------------------------- v.05.00.01 r.19550 -
[WARNING] Only commutator with non-local pseudopotential contribution included in position and velocity dipol
[05] Bethe Salpeter Equation @q1
================================
[05.01] Transition Groups build-up @q1
======================================
[BSK] Transition groups (total): 14
[BSK] Size (resonant): 432
[BSK] (total): 432
[BSK] Matricies : 1
[05.02] Independent Particles properties @q1
============================================
[RD./SAVE//ndb.dipoles]---------------------------------------------------------