Dear Iukuilin,
thank you very much for the explanation (yes is a test on bulk Si).
However, I could not find in the manual any reference for TZDP basis. Where
can I get more info about that?
Anyway I tried with TZDP and siesta exits with an error:
-----------------------------------------------------------------------
reinit: System Name: bulk silicon
reinit:
-----------------------------------------------------------------------
reinit: System Label: Si
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: Si Atomic number: 14
Ground state valence configuration: 3s02 3p02
Reading pseudopotential information in formatted form from Si.psf
Valence configuration for pseudopotential generation:
3s( 2.00) rc: 1.77
3p( 2.00) rc: 1.96
3d( 0.00) rc: 2.11
4f( 0.00) rc: 2.11
For Si, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Si Z= 14 Mass= 28.090 Charge= 0.17977+309
Lmxo=1 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=3 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000 0.0000
lambdas: 1.0000 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=3 polorb=3
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000 0.0000
lambdas: 1.0000 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Si (Z = 14)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
Total valence charge: 4.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.7304
V l=1 = -2*Zval/r beyond r= 1.9124
V l=2 = -2*Zval/r beyond r= 2.0613
V l=3 = -2*Zval/r beyond r= 2.0613
All V_l potentials equal beyond r= 2.0613
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.0613
VLOCAL1: 99.0% of the norm of Vloc inside 10.216 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 23.282 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.45560
atom: Maximum radius for r*vlocal+2*Zval: 2.14012
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.278153 el= -0.799096 Ekb= 4.869031 kbcos= 0.287206
l= 1 rc= 2.306811 el= -0.306208 Ekb= 1.488642 kbcos= 0.299503
l= 2 rc= 2.335829 el= 0.002313 Ekb= -2.242496 kbcos= -0.060287
l= 3 rc= 2.425092 el= 0.003402 Ekb= -0.691526 kbcos= -0.006818
KBgen: Total number of Kleinman-Bylander projectors: 16
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 5.007352
energy = -0.780363
kinetic = 0.585502
potential(screened) = -1.365866
potential(ionic) = -3.844067
izeta = 2
rmatch = 4.418952
splitnorm = 0.150000
energy = -0.681269
kinetic = 0.898385
potential(screened) = -1.579654
potential(ionic) = -4.162469
WARNING: Minimum split_norm parameter: 0.07713. Will not be able to generate
orbital with split_norm = 0.07500
See manual for new split options
See manual for new split options
ERROR STOP from Node: 0
ERROR STOP from Node: 0
[cli_0]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
exit status of rank 0: killed by signal 9
I tried also with other basis but I get the same error.
Roberto
In date 27/10/10 08:57:41, kuilin lu you wrote:
> Dear Roberto Guerra,
>
> "Optical: Number of bands = 26"
> --> are you running the Si example? The example has 2 Si atom
> with DZP basis set. If you use DZP basis set, the maximum number of
> possible band for the example is 26, since each of Si atom could
> produce 13 bands under DZP basis.
> if you want to increase the number of states, set basis set to TZDP
> or something else(see manual).
>
> NumberOfEigenStates and Optical.NumberOfBands must be less than
> the maximum possible number.
> MeshCutoff has nothing to do with this.
>
> Best Wishes
> lukuilin
>
> On Tue, Oct 26, 2010 at 10:35 PM, Roberto Guerra <[email protected]>
wrote:
> > Hi,
> >
> > I cannot find a way to increase the number of states involved in the
> > calculation of the dielectric function: no matter on the input it says
> >
> > Optical: Number of bands = 26
> >
> > I tried increasing MeshCutoff, NumberOfEigenStates,
> > Optical.NumberOfBands, but it's stuck at 26. Any ideas?
> >
> > Roberto
