Running yambo 5.4 on a small MoS2 SAVE I get out of bounds error message
<04s> [09.01] Bethe Salpeter Equation @q1
<04s> [09.01.01] Transition pre-analysis @q1
<04s> [09.01.02] Transition Groups build-up @q1
<04s> [BSK] Size (resonant): 216
<04s> [BSK] (total): 216
<04s> [BSK] N. of matrices : 1
<04s> [09.01.03] Loading Dipoles @q1
<04s> BSE dipoles |########################################| [100%] --(E) --(X)
<04s> [09.01.04] Independent Particles properties @q1
<04s> IP properties |########################################| [100%] --(E) --(X)
<04s> [09.01.05] BSE Kernel @q1 (Resonant CORRELATION EXCHANGE)
<04s> [09.01.05.01] RIM-W interpolation
<04s> [WARNING] RIM-W works only for 3D or 2D with slab cutoffAt line 246 of file QP_interpolate_W.f90
Fortran runtime error: Index '52' of dimension 2 of array 'x_mat' above upper bound of 51
The error points to the following line:
if (idx_q_2(1,iq1,nn) == iq) then
vX_nnn(nn,iq1,1,ig1,iomega) = X_mat(idx_G_2(1,iq1,nn),idx_G_2(ig1,iq1,nn),iomega)
endif
Previous version of QP_interpolate_W.F (before changes introduced from merge #220 ) worked fine
Input file below.
#
# Version 5.1.1 Revision 21293 Hash (prev commit) c77f0dc94
# Branch is devel-excph-clean
# MPI+OpenMP+SLK+HDF5_MPI_IO Build
# http://www.yambo-code.org
#
optics # [R] Linear Response optical properties
em1s # [R][Xs] Statically Screened Interaction
bss # [R] BSE solver
bse # [R][BSE] Bethe Salpeter Equation.
dipoles # [R] Oscillator strenghts (or dipoles)
rim_cut
rim_w
RandQpts =3000000 # [RIM] Number of random q-points in the BZ
RandGvec = 15 RL # [RIM] Coulomb interaction RS components
RandGvecW = 7 RL
CUTGeo = "slab z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
BSEmod= "resonant" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
BSSldiaLib= "s" # [BSS] Library used with ldiago solver `(s)calapack/(e)lpa`
BSENGexx= 309 RL # [BSK] Exchange components
BSENGBlk= 55 RL # [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
% KfnQP_E
1.000000 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim
%
BSEprop= "abs jdos" # [BSS] Can be any among abs/jdos/kerr/magn/dich/photolum/esrt
BSEdips= "none" # [BSS] Can be "trace/none" or "xy/xz/yz" to define off-diagonal rotation plane
% BSEQptR
1 | 9 | # [BSK] Transferred momenta range
%
% BSEBands
21 | 30 | # [BSK] Bands range
%
% BEnRange
0.00000 | 4.00000 | eV # [BSS] Energy range
%
% BDmRange
0.100000 | 0.100000 | eV # [BSS] Damping range
%
BEnSteps= 300 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
WRbsWF # [BSS] Write to disk excitonic the WFs
% BndsRnXs
1 | 40 | # [Xs] Polarization function bands
%
NGsBlkXs= 67 RL # [Xs] Response block size
% LongDrXs
1.000000 | 0.000000 | 0.000000 | # [Xs] [cc] Electric Field
%
Running yambo 5.4 on a small MoS2 SAVE I get out of bounds error message
The error points to the following line:
Previous version of QP_interpolate_W.F (before changes introduced from merge #220 ) worked fine
Input file below.