[Octopus-users] Hybrids functional are not working

[Jessica Mecier]

Dear Octopus Users,
1) In  version 3.1, could anyone explain me  why I am having the following
result with the hybrid functionals?
Jessica

Best regards,



CalculationMode = gs
Units = atomic
UnitsInput = atomic
UnitsOutput = atomic
ParallelizationStrategy = par_domains
BoxShape = parallelepiped
%Lsize
20|20|20
%
%spacing
0.30 |0.30|0.30
%
XYZCoordinates = "co2.xyz"

### Functional###
XCfunctional = hyb_gga_xc_b3lyp   # or with hyb_gga_xc_x3lyp
### END ######

EigenSolver = cg
Output = elf
OutputHow = matlab + plane_y

############co2.xyz###########
3
geometry co2
C   0.0      0.000000    0.000000
O   0.0      0.0  -2.10
O   0.0      0.0   2.10
##############################

Output

######outfile with hyb_gga_xc_x3lyp #########
Info: Unnormalized total charge =     15.999998
Info: Renormalized total charge =     16.000000
Info: Setting up Hamiltonian.
Input: [LCAOStart = lcao_full]
Info: Performing initial LCAO calculation with   12 orbitals.
Eigenvalues [H]
 #st  Spin   Eigenvalue     Occupation
   1   --    -1.177710       2.000000
   2   --    -1.135251       2.000000
   3   --    -0.601062       2.000000
   4   --    -0.570842       2.000000
   5   --    -0.557883       2.000000
   6   --    -0.553742       2.000000
   7   --    -0.440724       2.000000
   8   --    -0.433074       2.000000
Info: SCF using real wavefunctions.
Input: [What2Mix = density] (what to mix during SCF cycles)
Input: [TypeOfMixing = broyden]
Input: [EigenSolver = cg]
Input: [Preconditioner = pre_filter]
*********************** SCF CYCLE ITER #    1 ************************
 etot = -4.12124589E+06 abs_ev   =  4.12E+06 rel_ev   =  1.00E+00
                        abs_dens =  2.48E+01 rel_dens =  1.55E+00
Matrix vector products:    216
Converged eigenvectors:      0
Eigenvalues [H]
 #st  Spin   Eigenvalue     Occupation       Error
   1   -- ************       2.000000      (1.4E+04)
   2   -- ************       2.000000      (1.1E+04)
   3   -- ************       2.000000      (1.5E+04)
   4   -- ************       2.000000      (1.4E+04)
   5   -- ************       2.000000      (1.2E+04)
   6   -- ************       2.000000      (1.2E+04)
   7   -- ************       2.000000      (1.0E+04)
   8   -- ************       2.000000      (2.4E+04)



############## error file with hyb_gga_xc_b3lyp  #######################

forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal
List-Directed Read
Image              PC                Routine            Line
Source
libintlc.so.5      00002AAAAD918FDA  Unknown               Unknown  Unknown
libintlc.so.5      00002AAAAD9181DA  Unknown               Unknown  Unknown
libifcore.so.5     00002AAAAD63B51A  Unknown               Unknown  Unknown
libifcore.so.5     00002AAAAD5C6960  Unknown               Unknown  Unknown
libifcore.so.5     00002AAAAD5C61D2  Unknown               Unknown  Unknown
libifcore.so.5     00002AAAAD5EC49B  Unknown               Unknown  Unknown
octopus_mpi        00000000006344B3  Unknown               Unknown  Unknown
octopus_mpi        00000000004EA935  Unknown               Unknown  Unknown
octopus_mpi        0000000000425A56  Unknown               Unknown  Unknown
octopus_mpi        0000000000426862  Unknown               Unknown  Unknown
octopus_mpi        000000000040D1E2  Unknown               Unknown  Unknown
libc.so.6          00000037C6C1D8A4  Unknown               Unknown  Unknown
octopus_mpi        000000000040D109  Unknown               Unknown  Unknown

##############################################

There's not change if I do the following:
 EigenSolver = cg_new
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