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##### Escf and Egrad / Re: cbas for relativistic two-component all-electron GW calculation

« Last post by**chris.hol**on

*May 08, 2021, 01:43:20 AM*»

Hi Martijn,

hm, this seems to be unrelated to the G0W0 step, rather it may be an error while reading in/processing the auxiliary basis set. Can you check the beginning of the output for the basis section; specifically the last occurrence of this one:

AUXILIARY BASIS SET information:

we will work with the 1s 3p 5d 7f 9g ... basis set

...i.e. with spherical basis functions...

type atoms prim cont basis

---------------------------------------------------------------------------

cd 1 131 131 x2c-SVPall-2c [25s5p5d3f5g|25s5p5d3f5g]

---------------------------------------------------------------------------

total: 1 131 131

---------------------------------------------------------------------------

and check if the readout there makes sense in your calculation? Unfortunately I could not reproduce this error with any version I have available, and this error is not familiar to me. But the last line printed out (lit,ljt,lkt: ) suggests that the auxiliary basis set is weird/invalid - the numbers report f-orbitals for the orbital basis set ( first two numbers = 4, matching for the x2c-SVPall-2c basis set) but 0 for the auxiliary index, which means lower than an s-orbital. Maybe something went wrong using the stream editor :/.

All the best,

Christof

hm, this seems to be unrelated to the G0W0 step, rather it may be an error while reading in/processing the auxiliary basis set. Can you check the beginning of the output for the basis section; specifically the last occurrence of this one:

AUXILIARY BASIS SET information:

we will work with the 1s 3p 5d 7f 9g ... basis set

...i.e. with spherical basis functions...

type atoms prim cont basis

---------------------------------------------------------------------------

cd 1 131 131 x2c-SVPall-2c [25s5p5d3f5g|25s5p5d3f5g]

---------------------------------------------------------------------------

total: 1 131 131

---------------------------------------------------------------------------

and check if the readout there makes sense in your calculation? Unfortunately I could not reproduce this error with any version I have available, and this error is not familiar to me. But the last line printed out (lit,ljt,lkt: ) suggests that the auxiliary basis set is weird/invalid - the numbers report f-orbitals for the orbital basis set ( first two numbers = 4, matching for the x2c-SVPall-2c basis set) but 0 for the auxiliary index, which means lower than an s-orbital. Maybe something went wrong using the stream editor :/.

All the best,

Christof