Index '3' of dimension 2 of array 'coeff' outside of expected range (1:2) #160
Description
I have generated 10 215-atom supercells of Bi2Te3 and obtained the forces with QE and created the 4 files (.forces, .positions, .meta, and .stat) with tdep_parse_output as attached. When extracting force constants with -rc2 7.59, I get the following error:
At line 1354 of file gottochblandat_linalg.f90
Fortran runtime error: Index '3' of dimension 2 of array 'coeff' outside of expected range (1:2)
Error termination. Backtrace:
#0 0x7efe76621b42 in ???
#1 0x7efe766225f5 in ???
#2 0x7efe76622b97 in ???
#3 0x442776 in __gottochblandat_MOD_lo_real_nullspace_coefficient_matrix
at /home/vaskarpo/bin/tdep/src/libolle/gottochblandat_linalg.f90:1354
#4 0x4a0d9b in __lo_symmetry_of_interactions_MOD_nullspace_fc_singlet
at /home/vaskarpo/bin/tdep/src/libolle/lo_symmetry_of_interactions_nullspace.f90:59
#5 0x465583 in __lo_symmetry_of_interactions_MOD_generate
at /home/vaskarpo/bin/tdep/src/libolle/lo_symmetry_of_interactions.f90:861
#6 0x40997c in extract_forceconstants
at /home/vaskarpo/bin/tdep/src/extract_forceconstants/main.f90:87
#7 0x404b8e in main
at /home/vaskarpo/bin/tdep/src/extract_forceconstants/main.f90:4
The error occurs at this section of the gottochblandat_linalg.f90:
1338 ! Now return the non-zero parts of this
1339 nvar=nc
1340 write(,) "nvar=", nvar
1341 lo_allocate(coeff(n,nvar))
1342 coeff=0.0_flyt
1343 if ( present(varind) ) then
1344 lo_allocate(varind(nvar))
1345 varind=0
1346 endif
1347 j=0
1348 write(,) "n=", n
1349 do i=1,n
1350 if ( sum(abs(IM(:,i))) .gt. tol ) then
1351 j=j+1
1352 if ( present(varind) ) varind(j)=i
1353 write(,) "j=", j
1354 coeff(:,j)=IM(:,i)
1355 endif
1356 enddo
1357 endif
1358 end block slv
In my case, nvar=2, n=15 and j=3 crashes the code because the second index of coeff(n,nvar) is 2.
Both the unit cell and the supercell are refined for symmetry.
Does anyone know what might cause this error or how to avoid it?
Thanks,
Vahid