[Octopus-users] Segmentation fault in periodic casida calculation

[O. Baris Malcioglu]

Dear all,

I am getting a segmentation fault with the following input in the
casida stage. I am using Octopus 3.2.0. The output file suggests
everything goes fine up to unoccupied states. (No NaN, everything
converges, etc...)

Best,
Baris Malcioglu



#DebugLevel = 0

Units=ev_angstrom
%CalculationMode
 gs              | unocc            | casida
 "ground_state_" |  "unocc_states_" | "lrtddft_"
 1               | 2                | 3
%

#DoubleGrid=yes
BoxShape=parallelepiped
Lsize=8 | 8 | 8
#Radius=6.6
Spacing=0.15
PeriodicDimensions=3

unocc_states_RestartDir = "ground_state_restart"
lrtddft_RestartDir = "unocc_states_restart"

FromScratch=no

%Coordinates
"C" |     4.000000000 |  4.000000000 |  4.000000000| no
"H" |     4.642814093 |  4.642814093 |  4.642814093| no
"H" |     3.357185907 |  3.357185907 |  4.642814093| no
"H" |     4.642814093 |  3.357185907 |  3.357185907| no
"H" |     3.357185907 |  4.642814093 |  3.357185907| no
%

extrastates = 2


XCFunctional = lda_x + lda_c_pz_mod

#ConvRelDens = 1e-5
#ConvAbsDens = 1e-5
EigenSolverMaxIter = 300

NumberUnoccStates = 50

LinMinEnergy=0
LinMaxEnergy=40
LinEnergyStep=0.001
LinBroadening=0.1