I am sorry, it seems ro da successful operation on two water molecules,although
I am not sure the results are correct.
siesta: Program's energy decomposition (eV):
siesta: Ebs = -370.898133
siesta: Eions = 2581.093645
siesta: Ena = 293.592837
siesta: Ekin = 1277.106810
siesta: Enl = -354.562556
siesta: DEna = 10.400862
siesta: DUscf = 4.987210
siesta: DUext = 0.000000
siesta: Exc = -405.753193
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -1805.133635
siesta: Etot = -1755.321676
siesta: FreeEng = -1755.321676
siesta: Final energy (eV):
siesta: Band Struct. = -370.898133
siesta: Kinetic = 1277.106810
siesta: Hartree = 1779.606800
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -405.753193
siesta: Ion-electron = -4636.020548
siesta: Ion-ion = 229.738455
siesta: Ekinion = 0.000000
siesta: Total = -1755.321676
siesta: Atomic forces (eV/Ang):
siesta: 1 -2.784565 -2.417197 -2.176857
siesta: 2 -2.525646 4.656359 4.723012
siesta: 3 -0.730585 1.856467 1.954636
siesta: 4 3.291245 0.185172 0.169384
siesta: 5 -1.356078 -2.067807 -2.360464
siesta: 6 4.111368 -2.268588 -2.322984
siesta: ----------------------------------------
siesta: Tot 0.005738 -0.055594 -0.013274
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.007932 0.002422 0.001730
siesta: 0.002970 0.001902 0.000342
siesta: 0.002335 0.000401 0.000545
siesta: Cell volume = 1000.000000 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00001991 -0.00000555 Ry/Bohr**3
siesta: 0.00182816 -0.00050993 eV/Ang**3
siesta: 2.92907436 -0.81700103 kBar
(Free)E+ p_basis*V_orbitals = -1754.361378
(Free)Eharris+ p_basis*V_orbitals = -1803.840643
siesta: Electric dipole (a.u.) = -2.317745 -2.480773 -0.358733
siesta: Electric dipole (Debye) = -5.891125 -6.305499 -0.911809
> -----Original E-mail-----
> From: "Wei Hu" <[email protected]>
> Sent Time: 2011-4-20 15:16:00
> To: [email protected]
> Cc:
> Subject: [SIESTA-L] SIESTA VDW-DRSLL error
>
> Dear,
> I have done some calculations about a single water molecule using
> VDW-DRSLL,however, there are some errors. I was the first time to do this
> calculation, and not familiar with the relevant settings.
>
> Input
>
>
> SystemName h2o
> SystemLabel h2o
> NumberOfSpecies 2
> %block ChemicalSpeciesLabel
> 1 8 O # Species index, atomic number, species label
> 2 1 H
> %endblock ChemicalSpeciesLabel
>
> SolutionMethod diagon
>
> %include coord.fdf
>
> #XC.functional GGA
> #XC.authors PBE
>
> XC.functional VDW
> XC.authors DRSLL
>
>
> Error in Output:
>
> read_vps: Pseudopotential generation method:
> read_vps: ATM 3.2.2 Troullier-Martins
> Total valence charge: 1.00000
>
> xc_check: Exchange-correlation functional:
> xc_check: VDW Dion-Rydberg-Schroeder-Langreth-Lundqvist
> xc_check: WARNING: Pseudopotential generated with GGA Perdew, Burke &
> Ernzerhof 1996 functional
> V l=0 = -2*Zval/r beyond r= 1.2656
> V l=1 = -2*Zval/r beyond r= 1.2498
> V l=2 = -2*Zval/r beyond r= 0.3563
> All V_l potentials equal beyond r= 1.2656
> This should be close to max(r_c) in ps generation
> All pots = -2*Zval/r beyond r= 1.2656
>
> VLOCAL1: 99.0% of the norm of Vloc inside 27.100 Ry
> VLOCAL1: 99.9% of the norm of Vloc inside 61.762 Ry
> atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.48935
> atom: Maximum radius for r*vlocal+2*Zval: 1.24984
> GHOST: No ghost state for L = 0
> GHOST: WARNING: Ghost state for L = 1
> GHOST: No ghost state for L = 2
> KBgen: WARNING: Ghost states have been detected
> KBgen: WARNING: Some parameter should be changed in the
> KBgen: WARNING: pseudopotential generation procedure.
> Stopping Program from Node: 0
> p0_20204: p4_error: : 1
>
>
>
>
>
>
>
