Quote:Edoapra Mar 7th 7:56 amCould you please upload full input and output file to a public website?
I was doing NMR calculations with a rang-separated functional.
--input--
basis
end
dft
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.20 cam_alpha 0.25 cam_beta 0.75
direct
iterations 100
end
property
shielding
end
task dft property
--end input--
--output--
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
...
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 101
No. of electrons : 530
Alpha electrons : 265
Beta electrons : 265
Charge : 7
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 100
This is a Direct SCF calculation.
AO basis - number of functions: 1659
number of shells: 822
Convergence on energy requested: 1.00D-07
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Hartree-Fock (Exact) Exchange 1.000
CAM-PBE96 Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Range-Separation Parameters
---------------------------
Alpha : 0.25
Beta : 0.75
Gamma : 0.20
Short-Range HF : F
Grid Information
----------------
Grid used for XC integration: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 70 26.0 590
Al 1.25 123 23.0 770
H 0.35 60 26.0 590
Grid pruning is: on
Number of quadrature shells: 7279
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 100 iters 100 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-11
AO Gaussian exp screening on grid/accAOfunc: 16
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Last System Error Message from Task 5:: Bad address
Last System Error Message from Task 36:: Cannot allocate memory
Last System Error Message from Task 168:: Bad address
Last System Error Message from Task 141:: Bad address
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Last System Error Message from Task 6:: Cannot allocate memory
Last System Error Message from Task 254:: Bad address
Last System Error Message from Task 532:: Inappropriate ioctl for device
Last System Error Message from Task 35:: Cannot allocate memory
Last System Error Message from Task 169:: Cannot allocate memory
Last System Error Message from Task 196:: Bad address
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Last System Error Message from Task 86:: Bad address
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Last System Error Message from Task 364:: No such file or directory
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Last System Error Message from Task 281:: Bad address
Last System Error Message from Task 8:: Cannot allocate memory
Last System Error Message from Task 256:: Bad address
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Last System Error Message from Task 533:: No such file or directory
Last System Error Message from Task 309:: Cannot allocate memory
Last System Error Message from Task 43:: Cannot allocate memory
Last System Error Message from Task 171:: Cannot allocate memory
Last System Error Message from Task 197:: Bad address
Last System Error Message from Task 144:: Cannot allocate memory
Last System Error Message from Task 87:: Bad address
Last System Error Message from Task 225:: Cannot allocate memory
Last System Error Message from Task 448:: No such file or directory
Last System Error Message from Task 365:: No such file or directory
Last System Error Message from Task 338:: Bad address
Last System Error Message from Task 392:: No such file or directory
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