Hello Alberto,
Here it is the info about the SIESTA version:
*Siesta Version : siesta-max-R3--710-676-597Architecture :
unknownCompiler version: ifort (IFORT) 19.1.1.217 20200306Compiler flags :
mpifort -fPIC -O2 -march=core-avx2 -axCore-AVX512 -fp-model precisePP flags
: -DFC_HAVE_ABORT -DF2003 -DMPI -DCDF -DNCDF -DNCDF_4
-DNCDF_PARALLEL
-I/cvmfs//soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/netcdf-fortran-mpi/4.5.2/include
<http://soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/netcdf-fortran-mpi/4.5.2/include>Libraries
: libncdf.a libfdict.a -Wl,-Bstatic -Wl,--start-group
-lmkl_scalapack_lp64 -lmkkl_blacs_openmpi_lp64 -lmkl_intel_lp64
-lmkl_sequential -lmkl_core -Wl,--end-group -Wl,-Bdynamic -lnetcdffPARALLEL
versionNetCDF supportNetCDF-4 supportNetCDF-4 MPI-IO support*
And here is the output section:
*siesta: Final energy (eV):siesta: Band Struct. = -8272.290139siesta:
Kinetic = 19960.524774siesta: Hartree = 151423.860682siesta:
Eldau = 0.000000siesta: Eso = 0.000000siesta:
Ext. field = 0.000000siesta: Enegf = 0.000000siesta:
Exch.-corr. = -11180.064205siesta: Ion-electron = -320401.282309siesta:
Ion-ion = 129282.468462siesta: Ekinion = 0.000000siesta:
Total = -30914.492596siesta: Fermi = -4.212218siesta:
Stress tensor (static) (eV/Ang**3):siesta: 0.000126 0.000000
-0.000000siesta: 0.000000 0.000101 -0.000049siesta: -0.000000
-0.000049 -0.016465siesta: Cell volume = 7672.635004 Ang**3siesta:
Pressure (static):siesta: Solid Molecule
Unitssiesta: 0.00005895 0.00005941 Ry/Bohr**3siesta:
0.00541292 0.00545494 eV/Ang**3siesta:
8.67254766 8.73987328 kBar(Free)E+ p_basis*V_orbitals =
-30859.763440(Free)Eharris+ p_basis*V_orbitals = -30859.763491
spin moment: S , {S} = 0.00000 0.0 0.0 0.00000siesta:
Electric dipole (a.u.) = 0.000000 0.043246 0.000000siesta:
Electric dipole (Debye) = 0.000001 0.109919 0.000000Hirshfeld Net
Atomic Populations:Atom # Qatom Species 1 0.149 B
2 0.149 B 3 0.149 B
4 0.149 B 5 -0.149 N
... 155 -0.149 N 156 -0.149 N
157 0.149 B 158 0.149 B
159 0.149 B 160 0.149 B
Voronoi Net Atomic Populations:Atom # Qatom Species 1 0.167 B
2 0.167 B 3 0.167 B
4 0.167 B 5 -0.168 N
... 155 -0.168 N 156 -0.168 N
157 0.168 B 158 0.168 B
159 0.168 B 160 0.168 B
Bader Analysis core-charge setup. Radii (standard, H): 1.000 0.600dhscf:
Vacuum level (max, mean) = -0.038479 -0.112800 eVsiesta: LDOS
infosiesta: E1 -- E2 [eV]: -20.000 -- 0.000Hirshfeld Net Atomic
Populations:Atom # Qatom Species 1 0.227 B
2 0.227 B 3 0.227 B 4
0.227 B 5 0.888 N ... 155
0.886 N 156 0.885 N 157
0.227 B 158 0.227 B 159
0.227 B 160 0.227 B Voronoi Net
Atomic Populations:Atom # Qatom Species 1 0.119 B
2 0.120 B 3 0.120 B
4 0.120 B 5 0.996 N
... 155 0.993 N 156 0.993 N
157 0.119 B 158 0.119 B
159 0.119 B 160 0.119 B >>
End of run: 10-NOV-2021 11:48:50Job completed*
[]'s,
Camps
On Thu, Jun 16, 2022 at 5:02 PM Alberto Garcia <alber...@icmab.es> wrote:
> Hi,
>
> I cannot reproduce your results. Which version of Siesta are you using?
> Can you show your output?
>
> The expected behavior is something like this (obtained with the 4.1 branch
> version):
>
> [...]
> siesta: Electric dipole (a.u.) = -0.000000 0.558297 -0.000000
> siesta: Electric dipole (Debye) = -0.000000 1.419050 -0.000000
>
> Hirshfeld Net Atomic Populations:
> Atom # Qatom Species
> 1 -0.224 O
> 2 0.113 H
> 3 0.113 H
>
> Voronoi Net Atomic Populations:
> Atom # Qatom Species
> 1 -0.164 O
> 2 0.082 H
> 3 0.082 H
> Bader Analysis core-charge setup. Radii (standard, H): 1.000 0.600
>
> dhscf: Vacuum level (max, mean) = 0.636991 -0.068255 eV
>
> cite: Please see "h2o.bib" for an exhaustive BiBTeX file.
> [...]
>
> in which one gets two blocks, one for Voronoi and another one for
> Hirshfeld populations.
>
> Alberto
>
>
> ----- El 14 de Junio de 2022, a las 22:18, I. Camps ica...@gmail.com
> escribió:
>
> | Hello,
> |
> | I set my input to calculate and export the charges using Voronoi, Bader
> and
> | Hirshfeld approaches.
> |
> | My output has at the end two sets, one after the energy
> decomposition/final
> | energy/etc. section, and then after some info about Bader/Vacuum
> level/LDOS
> | info.
> |
> | Both sets return different charges.
> |
> | My questions are:
> | - Why two sets of charges?
> | - Which one is the "good" one?
> |
> | []'s,
> |
> | Camps
> |
> |
> | --
> | SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European
> | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
