Insufficient temporary storage in EvlDn0


I am running a single-point calculation with cdft, and it crashes for a reason I don’t understand.
The input file is:

0 9
[106 atoms] 

O 0
N 0
C 0
H 0
Cl 0
Ni   0
[user defined basis] 

exchange 		pbe0       
BASIS2                  6-31G**
BASIS                   gen
xc_grid                 1
sym_ignore              true
max_scf_cycles          2000
thresh                  14
scf_final_print         1
purecart               2222
mem_total              50000
mem_static             25000
basis_lin_dep_thresh		4
s2thresh		14
SCF_algorithm		RCA
cdft                    true 
PLOT_SPIN_DENSITY             true
IANLTY              200
MAKE_CUBE_FILES              true

1 1 20 spin

plot orbitals
300 0 19.3319
300 0 34.90702
300 0  41.5513
0 1 0 0 

I see that the small basis SCF calculation successfully converges. However, the large basis calculation ends this way:

  Cycle       Energy         DIIS Error
    1  -10251.3172505226      7.52E-03
   93  -10386.3093529033      1.59E-06

 Q-Chem fatal error occurred in module 0, line  119:

 Insufficient temporary storage in EvlDn0

 Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 55:

 In ~ShlPairs:  s2DFT != 0.

 Please submit a crash report at 

I don’t understand what the issue is?
Any advice appreciated, thanks in advance.

This is an internal buffer overflow error triggered in the DFT quadrature code. If this is latest Q-Chem, and the same job can be run successfully without constrained DFT, then there is probably not much that can be done at this point unfortunately except perhaps to use a different basis set or quadrature grid. Could you please email your full output file to for further review? Looking at the full output and reproducing the problem may enable us to provide better suggestions. Thank you.

I repeated the run in QChem 5.3 (I previously used 5.2), and again it crashed the same way.
The same job can be successfully run without cdft.
I will email the file.
Thank you!

Note that it’s the size of the basis set that’s causing problems, XC quadrature grid is already as small as you can safely go. (You are using SG-1; SG-0 is no longer recommended.)

The PBE0 functional is not especially demanding in terms of basis set so I might suggest as a workaround that you try something smaller than cc-pVTZ.

This issue was identified and fixed. The fix will be available with the Q-Chem 5.4 release this May.

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